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 2nvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 S N -0.134 115.587 115.700 0.035 0.000 2.528 2 S HA 0.244 4.732 4.470 0.030 0.000 0.219 2 S C 0.678 175.309 174.600 0.052 0.000 0.985 2 S CA 0.422 58.658 58.200 0.061 0.000 0.914 2 S CB -0.106 63.008 63.200 -0.142 0.000 0.776 2 S HN 0.680 nan 8.310 nan 0.000 0.526 3 R N -0.180 120.327 120.500 0.011 0.000 2.771 3 R HA 0.655 5.013 4.340 0.030 0.000 0.274 3 R C -1.652 174.628 176.300 -0.034 0.000 0.987 3 R CA -0.720 55.367 56.100 -0.021 0.000 0.908 3 R CB 1.935 32.219 30.300 -0.026 0.000 1.213 3 R HN 0.295 nan 8.270 nan 0.000 0.468 4 I N 1.925 122.456 120.570 -0.066 0.000 2.509 4 I HA 0.285 4.473 4.170 0.030 0.000 0.293 4 I C -1.036 175.046 176.117 -0.059 0.000 1.020 4 I CA -1.232 60.033 61.300 -0.058 0.000 1.088 4 I CB 1.681 39.642 38.000 -0.065 0.000 1.267 4 I HN 0.461 nan 8.210 nan 0.000 0.430 5 L N 7.960 129.163 121.223 -0.033 0.000 2.360 5 L HA 0.394 4.752 4.340 0.030 0.000 0.276 5 L C -0.889 175.975 176.870 -0.009 0.000 1.121 5 L CA 0.345 55.176 54.840 -0.015 0.000 0.845 5 L CB 0.462 42.517 42.059 -0.007 0.000 1.143 5 L HN 0.501 nan 8.230 nan 0.000 0.452 6 L N 4.517 125.747 121.223 0.011 0.000 2.416 6 L HA 0.330 4.688 4.340 0.030 0.000 0.262 6 L C 1.497 178.391 176.870 0.040 0.000 1.093 6 L CA -0.334 54.525 54.840 0.031 0.000 0.801 6 L CB 0.850 42.950 42.059 0.070 0.000 1.191 6 L HN 0.791 nan 8.230 nan 0.000 0.459 7 N N 0.394 119.124 118.700 0.049 0.000 2.573 7 N HA -0.169 4.588 4.740 0.030 0.000 0.187 7 N C 0.569 176.122 175.510 0.072 0.000 1.107 7 N CA 0.649 53.733 53.050 0.056 0.000 0.918 7 N CB -0.178 38.348 38.487 0.066 0.000 0.966 7 N HN 0.717 nan 8.380 nan 0.000 0.448 8 N N -0.301 118.443 118.700 0.073 0.000 2.235 8 N HA 0.109 4.867 4.740 0.030 0.000 0.209 8 N C 1.104 176.644 175.510 0.051 0.000 1.122 8 N CA 0.419 53.512 53.050 0.071 0.000 0.845 8 N CB 0.162 38.683 38.487 0.057 0.000 1.004 8 N HN 0.329 nan 8.380 nan 0.000 0.499 9 G N -0.838 107.990 108.800 0.046 0.000 2.184 9 G HA2 -0.241 3.737 3.960 0.030 0.000 0.264 9 G HA3 -0.241 3.737 3.960 0.030 0.000 0.264 9 G C 0.273 175.199 174.900 0.043 0.000 0.975 9 G CA 0.375 45.497 45.100 0.036 0.000 0.642 9 G HN 0.857 nan 8.290 nan 0.000 0.536 10 A N -0.169 122.690 122.820 0.065 0.000 2.279 10 A HA 0.731 5.068 4.320 0.030 0.000 0.303 10 A C 0.379 178.023 177.584 0.099 0.000 1.108 10 A CA -0.219 51.878 52.037 0.099 0.000 0.830 10 A CB 0.688 19.776 19.000 0.148 0.000 1.106 10 A HN 0.302 nan 8.150 nan 0.000 0.493 11 K N 1.104 121.564 120.400 0.100 0.000 2.206 11 K HA 0.445 4.783 4.320 0.030 0.000 0.264 11 K C -1.007 175.567 176.600 -0.043 0.000 0.967 11 K CA -0.203 56.100 56.287 0.026 0.000 0.844 11 K CB 1.934 34.445 32.500 0.018 0.000 1.099 11 K HN 0.778 nan 8.250 nan 0.000 0.441 12 M N 4.604 124.038 119.600 -0.276 0.000 2.149 12 M HA 0.305 4.802 4.480 0.030 0.000 0.342 12 M C -2.533 173.496 176.300 -0.452 0.000 1.068 12 M CA -1.991 52.826 55.300 -0.804 0.000 0.991 12 M CB 1.551 33.596 32.600 -0.924 0.000 1.596 12 M HN 0.174 nan 8.290 nan 0.000 0.439 13 P HA 0.068 nan 4.420 nan 0.000 0.271 13 P C 0.397 177.727 177.300 0.050 0.000 1.216 13 P CA 0.012 63.085 63.100 -0.045 0.000 0.771 13 P CB 0.218 31.985 31.700 0.112 0.000 0.864 14 I N 0.343 120.967 120.570 0.091 0.000 3.428 14 I HA 0.137 4.325 4.170 0.030 0.000 0.286 14 I C 0.157 176.351 176.117 0.128 0.000 1.287 14 I CA 0.723 62.073 61.300 0.084 0.000 1.396 14 I CB -0.064 37.956 38.000 0.034 0.000 1.062 14 I HN 0.069 nan 8.210 nan 0.000 0.471 15 L N 2.213 123.558 121.223 0.203 0.000 2.349 15 L HA 0.878 5.236 4.340 0.030 0.000 0.278 15 L C -0.172 176.840 176.870 0.236 0.000 0.996 15 L CA -0.427 54.516 54.840 0.171 0.000 0.825 15 L CB 1.140 43.263 42.059 0.108 0.000 1.243 15 L HN 0.127 nan 8.230 nan 0.000 0.412 16 G N 3.729 112.572 108.800 0.072 0.000 2.630 16 G HA2 0.557 4.535 3.960 0.030 0.000 0.296 16 G HA3 0.557 4.535 3.960 0.030 0.000 0.296 16 G C -1.936 173.060 174.900 0.159 0.000 1.285 16 G CA -0.769 44.248 45.100 -0.139 0.000 0.958 16 G HN 0.608 nan 8.290 nan 0.000 0.479 17 L N 1.505 122.809 121.223 0.134 0.000 2.264 17 L HA 0.685 5.043 4.340 0.030 0.000 0.289 17 L C 0.844 177.720 176.870 0.009 0.000 1.044 17 L CA -0.250 54.603 54.840 0.022 0.000 0.807 17 L CB 0.784 42.705 42.059 -0.230 0.000 1.192 17 L HN 0.629 nan 8.230 nan 0.000 0.425 18 G N 2.047 110.872 108.800 0.043 0.000 2.503 18 G HA2 0.416 4.394 3.960 0.030 0.000 0.257 18 G HA3 0.416 4.394 3.960 0.030 0.000 0.257 18 G C 0.398 175.326 174.900 0.046 0.000 1.214 18 G CA 0.306 45.451 45.100 0.075 0.000 0.839 18 G HN 0.794 nan 8.290 nan 0.000 0.559 19 T N -2.807 111.793 114.554 0.075 0.000 3.144 19 T HA 0.061 4.429 4.350 0.030 0.000 0.290 19 T C 0.023 174.665 174.700 -0.097 0.000 0.966 19 T CA -0.541 61.583 62.100 0.041 0.000 0.907 19 T CB -0.127 68.825 68.868 0.141 0.000 1.152 19 T HN 0.448 nan 8.240 nan 0.000 0.532 20 W N 3.912 124.853 121.300 -0.599 0.000 2.308 20 W HA 0.428 5.108 4.660 0.033 0.000 0.324 20 W C 0.508 176.776 176.519 -0.419 0.000 1.387 20 W CA -0.401 56.355 57.345 -0.981 0.000 1.250 20 W CB -0.025 28.849 29.460 -0.976 0.000 1.257 20 W HN 0.437 nan 8.180 nan 0.000 0.554 21 K N 2.258 122.372 120.400 -0.478 0.000 3.512 21 K HA -0.184 4.154 4.320 0.030 0.000 0.309 21 K C 0.159 176.606 176.600 -0.254 0.000 1.350 21 K CA 1.009 57.007 56.287 -0.482 0.000 0.960 21 K CB -1.899 30.120 32.500 -0.802 0.000 1.290 21 K HN 0.366 nan 8.250 nan 0.000 0.454 22 S N 2.436 118.041 115.700 -0.157 0.000 2.414 22 S HA 0.226 4.714 4.470 0.030 0.000 0.290 22 S C -2.185 172.384 174.600 -0.050 0.000 1.160 22 S CA -0.912 57.233 58.200 -0.092 0.000 1.069 22 S CB 0.575 63.741 63.200 -0.057 0.000 1.012 22 S HN 0.006 nan 8.310 nan 0.000 0.510 23 P HA 0.141 nan 4.420 nan 0.000 0.268 23 P C -1.909 175.386 177.300 -0.008 0.000 1.205 23 P CA -1.300 61.782 63.100 -0.028 0.000 0.771 23 P CB 0.080 31.758 31.700 -0.037 0.000 0.858 24 P HA -0.181 nan 4.420 nan 0.000 0.217 24 P C 1.416 178.720 177.300 0.005 0.000 1.151 24 P CA 1.952 65.061 63.100 0.016 0.000 0.849 24 P CB -0.385 31.331 31.700 0.026 0.000 0.787 25 G N -1.382 107.417 108.800 -0.002 0.000 2.744 25 G HA2 -0.160 3.818 3.960 0.030 0.000 0.211 25 G HA3 -0.160 3.818 3.960 0.030 0.000 0.211 25 G C 1.444 176.337 174.900 -0.012 0.000 1.143 25 G CA 0.298 45.394 45.100 -0.005 0.000 0.788 25 G HN 0.300 nan 8.290 nan 0.000 0.534 26 Q N -1.096 118.694 119.800 -0.017 0.000 2.210 26 Q HA 0.173 4.531 4.340 0.030 0.000 0.252 26 Q C 2.086 178.070 176.000 -0.026 0.000 0.811 26 Q CA -0.069 55.720 55.803 -0.024 0.000 0.953 26 Q CB 0.826 29.545 28.738 -0.032 0.000 1.136 26 Q HN 0.282 nan 8.270 nan 0.000 0.491 27 V N 0.809 120.711 119.914 -0.020 0.000 2.667 27 V HA -0.162 3.976 4.120 0.030 0.000 0.252 27 V C 1.814 177.895 176.094 -0.022 0.000 1.065 27 V CA 2.080 64.367 62.300 -0.022 0.000 1.083 27 V CB -0.116 31.705 31.823 -0.004 0.000 0.692 27 V HN 0.350 nan 8.190 nan 0.000 0.468 28 T N 0.097 114.643 114.554 -0.014 0.000 2.652 28 T HA -0.172 4.195 4.350 0.030 0.000 0.267 28 T C 1.819 176.504 174.700 -0.025 0.000 1.039 28 T CA 1.747 63.838 62.100 -0.015 0.000 1.153 28 T CB -0.263 68.600 68.868 -0.009 0.000 0.863 28 T HN 0.456 nan 8.240 nan 0.000 0.428 29 E N 1.148 121.333 120.200 -0.025 0.000 2.110 29 E HA -0.011 4.357 4.350 0.030 0.000 0.193 29 E C 2.503 179.077 176.600 -0.045 0.000 0.988 29 E CA 1.095 57.477 56.400 -0.030 0.000 0.804 29 E CB -0.641 29.044 29.700 -0.024 0.000 0.745 29 E HN 0.516 nan 8.360 nan 0.000 0.458 30 A N 0.795 123.583 122.820 -0.053 0.000 1.902 30 A HA -0.147 4.191 4.320 0.030 0.000 0.217 30 A C 2.599 180.115 177.584 -0.113 0.000 1.181 30 A CA 1.591 53.579 52.037 -0.081 0.000 0.623 30 A CB -0.634 18.317 19.000 -0.082 0.000 0.818 30 A HN 0.154 nan 8.150 nan 0.000 0.443 31 V N 0.076 119.938 119.914 -0.087 0.000 2.427 31 V HA -0.233 3.905 4.120 0.030 0.000 0.248 31 V C 2.422 178.467 176.094 -0.081 0.000 1.051 31 V CA 2.181 64.424 62.300 -0.094 0.000 1.048 31 V CB -0.643 31.149 31.823 -0.051 0.000 0.666 31 V HN 0.522 nan 8.190 nan 0.000 0.456 32 K N -0.144 120.222 120.400 -0.056 0.000 2.002 32 K HA -0.146 4.191 4.320 0.030 0.000 0.209 32 K C 2.127 178.699 176.600 -0.047 0.000 1.048 32 K CA 1.537 57.800 56.287 -0.041 0.000 0.930 32 K CB -0.510 31.973 32.500 -0.028 0.000 0.714 32 K HN 0.313 nan 8.250 nan 0.000 0.438 33 V N 1.601 121.482 119.914 -0.054 0.000 2.287 33 V HA -0.303 3.834 4.120 0.030 0.000 0.248 33 V C 2.419 178.474 176.094 -0.065 0.000 1.053 33 V CA 2.081 64.353 62.300 -0.047 0.000 1.027 33 V CB -0.795 31.001 31.823 -0.044 0.000 0.646 33 V HN 0.394 nan 8.190 nan 0.000 0.447 34 A N 0.035 122.763 122.820 -0.153 0.000 1.873 34 A HA -0.247 4.091 4.320 0.030 0.000 0.218 34 A C 2.174 179.725 177.584 -0.056 0.000 1.193 34 A CA 2.348 54.228 52.037 -0.262 0.000 0.629 34 A CB -0.648 17.981 19.000 -0.618 0.000 0.826 34 A HN 0.522 nan 8.150 nan 0.000 0.447 35 I N -0.157 120.379 120.570 -0.057 0.000 2.208 35 I HA -0.261 3.927 4.170 0.030 0.000 0.245 35 I C 1.874 177.976 176.117 -0.025 0.000 1.097 35 I CA 1.548 62.836 61.300 -0.019 0.000 1.363 35 I CB -0.579 37.413 38.000 -0.014 0.000 1.051 35 I HN 0.275 nan 8.210 nan 0.000 0.413 36 D N 0.545 120.931 120.400 -0.023 0.000 2.149 36 D HA -0.141 4.517 4.640 0.030 0.000 0.198 36 D C 2.036 178.326 176.300 -0.017 0.000 0.990 36 D CA 1.686 55.678 54.000 -0.014 0.000 0.839 36 D CB -0.191 40.605 40.800 -0.007 0.000 0.948 36 D HN 0.389 nan 8.370 nan 0.000 0.460 37 V N -3.650 116.252 119.914 -0.021 0.000 3.633 37 V HA 0.572 4.709 4.120 0.030 0.000 0.283 37 V C 1.273 177.251 176.094 -0.193 0.000 1.305 37 V CA 0.791 63.076 62.300 -0.024 0.000 1.153 37 V CB 0.367 32.223 31.823 0.055 0.000 0.950 37 V HN 0.238 nan 8.190 nan 0.000 0.432 38 G N -1.199 107.424 108.800 -0.295 0.000 2.318 38 G HA2 -0.170 3.808 3.960 0.030 0.000 0.172 38 G HA3 -0.170 3.808 3.960 0.030 0.000 0.172 38 G C -0.293 174.186 174.900 -0.702 0.000 1.002 38 G CA -0.166 44.641 45.100 -0.487 0.000 0.697 38 G HN 0.469 nan 8.290 nan 0.000 0.483 39 Y N 1.267 121.106 120.300 -0.769 0.000 2.425 39 Y HA 0.571 5.139 4.550 0.029 0.000 0.331 39 Y C 1.729 177.573 175.900 -0.093 0.000 1.157 39 Y CA -0.110 57.756 58.100 -0.390 0.000 1.372 39 Y CB 0.730 39.060 38.460 -0.217 0.000 1.253 39 Y HN -0.022 nan 8.280 nan 0.000 0.536 40 R N 0.567 121.193 120.500 0.210 0.000 2.469 40 R HA 0.055 4.413 4.340 0.030 0.000 0.250 40 R C -0.425 176.063 176.300 0.314 0.000 0.909 40 R CA 0.016 56.241 56.100 0.209 0.000 1.050 40 R CB 0.184 30.586 30.300 0.171 0.000 1.256 40 R HN 0.761 nan 8.270 nan 0.000 0.550 41 H N 0.910 120.126 119.070 0.245 0.000 2.481 41 H HA 0.399 4.973 4.556 0.029 0.000 0.333 41 H C -0.884 174.592 175.328 0.248 0.000 1.066 41 H CA -0.646 55.566 56.048 0.273 0.000 1.209 41 H CB 1.058 30.952 29.762 0.220 0.000 1.445 41 H HN -0.198 nan 8.280 nan 0.000 0.488 42 I N 4.528 125.341 120.570 0.405 0.000 2.466 42 I HA 0.102 4.290 4.170 0.030 0.000 0.289 42 I C -0.445 175.834 176.117 0.271 0.000 1.026 42 I CA -0.647 60.779 61.300 0.210 0.000 1.078 42 I CB 1.343 39.423 38.000 0.132 0.000 1.249 42 I HN 0.731 nan 8.210 nan 0.000 0.429 43 D N 5.368 125.868 120.400 0.166 0.000 2.317 43 D HA 0.496 5.153 4.640 0.030 0.000 0.234 43 D C -0.727 175.709 176.300 0.226 0.000 1.112 43 D CA 0.100 54.225 54.000 0.209 0.000 0.840 43 D CB 0.894 41.797 40.800 0.171 0.000 1.078 43 D HN 0.517 nan 8.370 nan 0.000 0.486 44 C N 2.921 122.334 119.300 0.189 0.000 2.630 44 C HA 1.039 5.516 4.460 0.030 0.000 0.346 44 C C -0.152 174.793 174.990 -0.074 0.000 1.245 44 C CA -0.579 58.534 59.018 0.158 0.000 1.804 44 C CB 0.910 28.713 27.740 0.104 0.000 2.279 44 C HN 0.792 nan 8.230 nan 0.000 0.498 45 A N -0.806 121.835 122.820 -0.298 0.000 2.594 45 A HA 0.571 4.908 4.320 0.030 0.000 0.296 45 A C -0.014 177.406 177.584 -0.273 0.000 1.061 45 A CA -0.270 51.459 52.037 -0.513 0.000 0.689 45 A CB 0.194 18.434 19.000 -1.266 0.000 1.280 45 A HN 1.049 nan 8.150 nan 0.000 0.406 46 H N 1.361 120.333 119.070 -0.163 0.000 2.387 46 H HA -0.120 4.454 4.556 0.030 0.000 0.299 46 H C 1.547 176.725 175.328 -0.251 0.000 1.099 46 H CA 3.095 59.084 56.048 -0.099 0.000 1.315 46 H CB 0.311 30.071 29.762 -0.003 0.000 1.380 46 H HN 0.447 nan 8.280 nan 0.000 0.513 47 V N 0.223 119.788 119.914 -0.582 0.000 3.141 47 V HA -0.172 3.966 4.120 0.030 0.000 0.265 47 V C 1.054 176.905 176.094 -0.406 0.000 1.126 47 V CA 1.080 62.723 62.300 -1.095 0.000 1.141 47 V CB -0.805 30.049 31.823 -1.615 0.000 0.743 47 V HN 0.501 nan 8.190 nan 0.000 0.492 48 Y N 0.193 120.385 120.300 -0.179 0.000 2.583 48 Y HA 0.158 4.727 4.550 0.031 0.000 0.293 48 Y C 1.723 177.635 175.900 0.019 0.000 1.157 48 Y CA -0.394 57.720 58.100 0.023 0.000 1.315 48 Y CB -0.982 37.550 38.460 0.118 0.000 1.021 48 Y HN 0.452 nan 8.280 nan 0.000 0.536 49 Q N 0.348 120.196 119.800 0.081 0.000 2.480 49 Q HA -0.301 4.057 4.340 0.030 0.000 0.265 49 Q C 0.149 176.209 176.000 0.101 0.000 1.072 49 Q CA 1.061 56.916 55.803 0.086 0.000 1.018 49 Q CB -2.163 26.665 28.738 0.150 0.000 1.433 49 Q HN 0.890 nan 8.270 nan 0.000 0.513 50 N N -2.521 116.249 118.700 0.117 0.000 2.232 50 N HA 0.127 4.885 4.740 0.030 0.000 0.240 50 N C 0.497 176.062 175.510 0.092 0.000 1.307 50 N CA -0.386 52.725 53.050 0.100 0.000 0.859 50 N CB 0.536 39.086 38.487 0.104 0.000 1.260 50 N HN 0.119 nan 8.380 nan 0.000 0.501 51 E N 1.250 121.506 120.200 0.093 0.000 2.152 51 E HA -0.094 4.273 4.350 0.030 0.000 0.192 51 E C 1.292 177.925 176.600 0.056 0.000 0.983 51 E CA 0.477 56.925 56.400 0.079 0.000 0.818 51 E CB -0.059 29.693 29.700 0.087 0.000 0.758 51 E HN 0.402 nan 8.360 nan 0.000 0.467 52 N N 0.809 119.543 118.700 0.057 0.000 2.037 52 N HA -0.245 4.512 4.740 0.030 0.000 0.196 52 N C 1.590 177.117 175.510 0.029 0.000 1.034 52 N CA 1.567 54.641 53.050 0.040 0.000 0.861 52 N CB 0.053 38.566 38.487 0.043 0.000 1.039 52 N HN 0.121 nan 8.380 nan 0.000 0.427 53 E N 0.035 120.255 120.200 0.033 0.000 2.107 53 E HA -0.051 4.317 4.350 0.030 0.000 0.191 53 E C 2.087 178.698 176.600 0.017 0.000 0.982 53 E CA 0.306 56.719 56.400 0.022 0.000 0.809 53 E CB -0.051 29.663 29.700 0.024 0.000 0.756 53 E HN 0.140 nan 8.360 nan 0.000 0.459 54 V N 0.553 120.484 119.914 0.027 0.000 2.332 54 V HA -0.235 3.902 4.120 0.030 0.000 0.248 54 V C 2.257 178.355 176.094 0.008 0.000 1.055 54 V CA 2.055 64.367 62.300 0.021 0.000 1.038 54 V CB -1.110 30.738 31.823 0.041 0.000 0.651 54 V HN 0.443 nan 8.190 nan 0.000 0.450 55 G N -0.368 108.437 108.800 0.008 0.000 2.422 55 G HA2 -0.189 3.789 3.960 0.030 0.000 0.218 55 G HA3 -0.189 3.789 3.960 0.030 0.000 0.218 55 G C 1.668 176.563 174.900 -0.008 0.000 1.146 55 G CA 1.096 46.192 45.100 -0.007 0.000 0.769 55 G HN 0.374 nan 8.290 nan 0.000 0.547 56 V N 1.595 121.508 119.914 -0.002 0.000 2.282 56 V HA -0.215 3.923 4.120 0.030 0.000 0.249 56 V C 3.332 179.422 176.094 -0.008 0.000 1.057 56 V CA 2.240 64.538 62.300 -0.004 0.000 1.032 56 V CB -0.915 30.908 31.823 0.000 0.000 0.645 56 V HN 0.485 nan 8.190 nan 0.000 0.447 57 A N -0.348 122.467 122.820 -0.008 0.000 1.898 57 A HA -0.155 4.183 4.320 0.030 0.000 0.216 57 A C 2.168 179.744 177.584 -0.014 0.000 1.181 57 A CA 1.898 53.927 52.037 -0.013 0.000 0.620 57 A CB -0.538 18.452 19.000 -0.017 0.000 0.819 57 A HN 0.511 nan 8.150 nan 0.000 0.442 58 I N -0.705 119.856 120.570 -0.015 0.000 2.179 58 I HA -0.316 3.872 4.170 0.030 0.000 0.242 58 I C 2.813 178.918 176.117 -0.020 0.000 1.088 58 I CA 1.829 63.118 61.300 -0.018 0.000 1.357 58 I CB -0.349 37.636 38.000 -0.026 0.000 1.051 58 I HN 0.498 nan 8.210 nan 0.000 0.409 59 Q N 0.778 120.566 119.800 -0.020 0.000 2.084 59 Q HA -0.291 4.067 4.340 0.030 0.000 0.202 59 Q C 2.189 178.181 176.000 -0.013 0.000 0.978 59 Q CA 1.932 57.724 55.803 -0.018 0.000 0.844 59 Q CB -0.054 28.674 28.738 -0.016 0.000 0.898 59 Q HN 0.495 nan 8.270 nan 0.000 0.426 60 E N -0.193 120.001 120.200 -0.011 0.000 2.051 60 E HA -0.207 4.161 4.350 0.030 0.000 0.192 60 E C 1.778 178.374 176.600 -0.008 0.000 0.991 60 E CA 1.001 57.396 56.400 -0.008 0.000 0.799 60 E CB 0.187 29.882 29.700 -0.008 0.000 0.748 60 E HN 0.139 nan 8.360 nan 0.000 0.449 61 K N 0.430 120.825 120.400 -0.009 0.000 2.148 61 K HA -0.094 4.244 4.320 0.030 0.000 0.204 61 K C 2.282 178.879 176.600 -0.005 0.000 1.050 61 K CA 0.584 56.867 56.287 -0.007 0.000 0.942 61 K CB -0.300 32.195 32.500 -0.007 0.000 0.724 61 K HN 0.279 nan 8.250 nan 0.000 0.446 62 L N 0.506 121.725 121.223 -0.007 0.000 2.017 62 L HA -0.157 4.201 4.340 0.030 0.000 0.208 62 L C 2.648 179.516 176.870 -0.003 0.000 1.073 62 L CA 1.350 56.186 54.840 -0.006 0.000 0.745 62 L CB -0.366 41.687 42.059 -0.011 0.000 0.894 62 L HN 0.131 nan 8.230 nan 0.000 0.432 63 R N -0.041 120.456 120.500 -0.005 0.000 2.120 63 R HA -0.155 4.203 4.340 0.030 0.000 0.234 63 R C 2.034 178.333 176.300 -0.002 0.000 1.123 63 R CA 1.123 57.221 56.100 -0.003 0.000 0.975 63 R CB -0.228 30.070 30.300 -0.004 0.000 0.866 63 R HN 0.484 nan 8.270 nan 0.000 0.446 64 E N 0.520 120.719 120.200 -0.002 0.000 2.347 64 E HA -0.137 4.231 4.350 0.030 0.000 0.196 64 E C 0.018 176.619 176.600 0.001 0.000 1.008 64 E CA 0.285 56.684 56.400 -0.001 0.000 0.852 64 E CB 0.200 29.899 29.700 -0.002 0.000 0.783 64 E HN 0.257 nan 8.360 nan 0.000 0.505 65 Q N -1.511 118.289 119.800 0.001 0.000 2.504 65 Q HA -0.178 4.180 4.340 0.030 0.000 0.274 65 Q C 0.871 176.873 176.000 0.004 0.000 1.103 65 Q CA 0.272 56.077 55.803 0.003 0.000 0.962 65 Q CB -2.016 26.724 28.738 0.004 0.000 1.322 65 Q HN 0.178 nan 8.270 nan 0.000 0.500 66 V N -0.830 119.086 119.914 0.003 0.000 2.488 66 V HA -0.035 4.103 4.120 0.030 0.000 0.246 66 V C 1.060 177.159 176.094 0.007 0.000 1.046 66 V CA 1.672 63.975 62.300 0.004 0.000 1.053 66 V CB 0.578 32.402 31.823 0.001 0.000 0.679 66 V HN 0.402 nan 8.190 nan 0.000 0.458 67 V N -3.362 116.557 119.914 0.008 0.000 3.114 67 V HA 0.581 4.719 4.120 0.030 0.000 0.308 67 V C -0.893 175.209 176.094 0.014 0.000 1.168 67 V CA -1.327 60.982 62.300 0.014 0.000 1.015 67 V CB 2.213 34.047 31.823 0.019 0.000 1.050 67 V HN 0.061 nan 8.190 nan 0.000 0.433 68 K N 0.365 120.778 120.400 0.021 0.000 2.118 68 K HA 0.509 4.846 4.320 0.030 0.000 0.254 68 K C 0.759 177.376 176.600 0.028 0.000 0.961 68 K CA -0.914 55.387 56.287 0.023 0.000 0.876 68 K CB 1.936 34.453 32.500 0.028 0.000 1.077 68 K HN 0.792 nan 8.250 nan 0.000 0.440 69 R N 1.775 122.291 120.500 0.027 0.000 2.105 69 R HA -0.173 4.185 4.340 0.030 0.000 0.239 69 R C 0.924 177.263 176.300 0.066 0.000 1.135 69 R CA 1.995 58.108 56.100 0.021 0.000 0.967 69 R CB -0.104 30.207 30.300 0.019 0.000 0.861 69 R HN 0.621 nan 8.270 nan 0.000 0.442 70 E N 0.168 120.425 120.200 0.096 0.000 2.265 70 E HA -0.146 4.222 4.350 0.030 0.000 0.196 70 E C 1.534 178.195 176.600 0.101 0.000 0.996 70 E CA 1.428 57.898 56.400 0.116 0.000 0.832 70 E CB -0.052 29.695 29.700 0.080 0.000 0.756 70 E HN 0.543 nan 8.360 nan 0.000 0.491 71 E N -0.056 120.192 120.200 0.081 0.000 2.358 71 E HA 0.026 4.394 4.350 0.030 0.000 0.195 71 E C 0.034 176.701 176.600 0.111 0.000 1.010 71 E CA 0.099 56.550 56.400 0.086 0.000 0.856 71 E CB 0.220 29.957 29.700 0.061 0.000 0.795 71 E HN 0.207 nan 8.360 nan 0.000 0.504 72 L N 0.656 121.937 121.223 0.097 0.000 2.357 72 L HA 0.317 4.675 4.340 0.030 0.000 0.273 72 L C -0.609 176.349 176.870 0.147 0.000 1.080 72 L CA -0.667 54.238 54.840 0.108 0.000 0.803 72 L CB 0.856 42.938 42.059 0.038 0.000 1.174 72 L HN -0.018 nan 8.230 nan 0.000 0.443 73 F N 4.286 124.271 119.950 0.058 0.000 2.434 73 F HA 0.461 5.005 4.527 0.029 0.000 0.367 73 F C -0.586 175.245 175.800 0.051 0.000 1.093 73 F CA -0.677 57.336 58.000 0.022 0.000 1.085 73 F CB 0.657 39.630 39.000 -0.045 0.000 1.322 73 F HN 0.083 nan 8.300 nan 0.000 0.452 74 I N 6.763 127.262 120.570 -0.117 0.000 2.354 74 I HA 0.388 4.576 4.170 0.030 0.000 0.292 74 I C -0.453 175.637 176.117 -0.046 0.000 0.989 74 I CA -1.020 60.272 61.300 -0.013 0.000 1.188 74 I CB 1.223 39.165 38.000 -0.097 0.000 1.342 74 I HN 0.123 nan 8.210 nan 0.000 0.457 75 V N 5.375 125.365 119.914 0.128 0.000 2.459 75 V HA 0.638 4.776 4.120 0.030 0.000 0.295 75 V C 0.185 176.348 176.094 0.114 0.000 1.029 75 V CA -0.316 62.068 62.300 0.139 0.000 0.874 75 V CB 1.855 33.845 31.823 0.278 0.000 0.985 75 V HN 0.894 nan 8.190 nan 0.000 0.438 76 S N 3.675 119.456 115.700 0.134 0.000 2.811 76 S HA 0.782 5.270 4.470 0.030 0.000 0.311 76 S C -1.413 173.229 174.600 0.069 0.000 1.152 76 S CA -0.821 57.457 58.200 0.130 0.000 0.864 76 S CB 1.969 65.280 63.200 0.185 0.000 1.226 76 S HN 0.719 nan 8.310 nan 0.000 0.541 77 K N 1.266 121.623 120.400 -0.073 0.000 2.501 77 K HA 0.404 4.742 4.320 0.030 0.000 0.252 77 K C -1.682 174.778 176.600 -0.234 0.000 0.934 77 K CA -0.753 55.318 56.287 -0.360 0.000 0.797 77 K CB 1.946 34.140 32.500 -0.511 0.000 1.270 77 K HN 0.446 nan 8.250 nan 0.000 0.431 78 L N 3.745 124.661 121.223 -0.510 0.000 2.369 78 L HA 0.181 4.539 4.340 0.030 0.000 0.279 78 L C -0.123 176.876 176.870 0.214 0.000 1.108 78 L CA 0.003 54.766 54.840 -0.129 0.000 0.852 78 L CB 0.135 42.023 42.059 -0.285 0.000 1.169 78 L HN 0.645 nan 8.230 nan 0.000 0.452 79 W N 5.821 127.239 121.300 0.196 0.000 2.112 79 W HA 0.044 4.728 4.660 0.041 0.000 0.349 79 W C 0.857 177.466 176.519 0.150 0.000 1.289 79 W CA -0.839 56.614 57.345 0.180 0.000 1.256 79 W CB 1.138 30.717 29.460 0.198 0.000 1.148 79 W HN 0.668 nan 8.180 nan 0.000 0.590 80 C N 1.454 119.778 119.300 -1.626 0.000 2.419 80 C HA -0.201 4.277 4.460 0.030 0.000 0.281 80 C C 2.496 176.881 174.990 -1.008 0.000 1.336 80 C CA 1.867 59.861 59.018 -1.708 0.000 1.770 80 C CB -1.728 24.159 27.740 -3.087 0.000 1.929 80 C HN 0.746 nan 8.230 nan 0.000 0.509 81 T N -3.381 110.807 114.554 -0.609 0.000 3.148 81 T HA 0.023 4.391 4.350 0.030 0.000 0.253 81 T C 0.524 174.991 174.700 -0.388 0.000 1.134 81 T CA 0.690 62.591 62.100 -0.331 0.000 1.051 81 T CB -0.488 68.270 68.868 -0.183 0.000 0.959 81 T HN 0.615 nan 8.240 nan 0.000 0.525 82 Y N -0.289 120.052 120.300 0.069 0.000 2.716 82 Y HA 0.420 4.986 4.550 0.027 0.000 0.260 82 Y C 1.681 177.676 175.900 0.159 0.000 1.141 82 Y CA -1.347 56.827 58.100 0.124 0.000 1.168 82 Y CB -0.364 38.178 38.460 0.136 0.000 1.189 82 Y HN 0.397 nan 8.280 nan 0.000 0.549 83 H N -0.322 118.768 119.070 0.033 0.000 2.495 83 H HA -0.014 4.552 4.556 0.017 0.000 0.287 83 H C 0.217 175.576 175.328 0.051 0.000 1.033 83 H CA 0.199 56.263 56.048 0.026 0.000 1.307 83 H CB 0.492 30.237 29.762 -0.028 0.000 1.401 83 H HN 0.297 nan 8.280 nan 0.000 0.555 84 E N 1.187 121.488 120.200 0.169 0.000 2.415 84 E HA -0.046 4.321 4.350 0.030 0.000 0.263 84 E C 0.938 177.595 176.600 0.095 0.000 0.995 84 E CA 0.061 56.528 56.400 0.112 0.000 0.915 84 E CB 0.727 30.480 29.700 0.090 0.000 0.951 84 E HN 0.244 nan 8.360 nan 0.000 0.449 85 K N 1.802 122.245 120.400 0.071 0.000 2.127 85 K HA -0.205 4.133 4.320 0.030 0.000 0.208 85 K C 1.750 178.379 176.600 0.049 0.000 1.047 85 K CA 1.482 57.799 56.287 0.051 0.000 0.927 85 K CB -0.128 32.396 32.500 0.040 0.000 0.716 85 K HN 0.644 nan 8.250 nan 0.000 0.450 86 G N 0.215 109.049 108.800 0.055 0.000 2.744 86 G HA2 -0.074 3.904 3.960 0.030 0.000 0.211 86 G HA3 -0.074 3.904 3.960 0.030 0.000 0.211 86 G C 1.155 176.097 174.900 0.069 0.000 1.143 86 G CA 0.189 45.320 45.100 0.051 0.000 0.788 86 G HN 0.124 nan 8.290 nan 0.000 0.534 87 L N -0.229 121.054 121.223 0.101 0.000 2.638 87 L HA 0.172 4.530 4.340 0.030 0.000 0.232 87 L C 2.404 179.351 176.870 0.128 0.000 1.099 87 L CA -0.130 54.801 54.840 0.152 0.000 0.883 87 L CB 0.418 42.626 42.059 0.248 0.000 1.136 87 L HN 0.001 nan 8.230 nan 0.000 0.492 88 V N 0.687 120.656 119.914 0.092 0.000 2.307 88 V HA -0.285 3.853 4.120 0.030 0.000 0.245 88 V C 2.559 178.665 176.094 0.020 0.000 1.045 88 V CA 1.958 64.302 62.300 0.072 0.000 1.024 88 V CB -0.334 31.519 31.823 0.050 0.000 0.651 88 V HN 0.418 nan 8.190 nan 0.000 0.449 89 K N 0.241 120.636 120.400 -0.008 0.000 2.057 89 K HA -0.140 4.198 4.320 0.030 0.000 0.207 89 K C 2.151 178.705 176.600 -0.078 0.000 1.049 89 K CA 1.647 57.903 56.287 -0.052 0.000 0.931 89 K CB -0.635 31.838 32.500 -0.045 0.000 0.714 89 K HN 0.474 nan 8.250 nan 0.000 0.440 90 G N 0.268 109.036 108.800 -0.054 0.000 2.422 90 G HA2 -0.265 3.713 3.960 0.030 0.000 0.218 90 G HA3 -0.265 3.713 3.960 0.030 0.000 0.218 90 G C 1.550 176.349 174.900 -0.169 0.000 1.146 90 G CA 0.907 45.961 45.100 -0.077 0.000 0.769 90 G HN 0.444 nan 8.290 nan 0.000 0.547 91 A N -0.240 122.443 122.820 -0.229 0.000 1.930 91 A HA -0.079 4.258 4.320 0.030 0.000 0.217 91 A C 2.567 179.989 177.584 -0.270 0.000 1.175 91 A CA 1.753 53.521 52.037 -0.448 0.000 0.627 91 A CB -1.128 17.522 19.000 -0.582 0.000 0.815 91 A HN 0.497 nan 8.150 nan 0.000 0.443 92 C N -0.560 118.625 119.300 -0.192 0.000 2.446 92 C HA -0.109 4.369 4.460 0.030 0.000 0.277 92 C C 2.762 177.570 174.990 -0.302 0.000 1.275 92 C CA 1.565 60.356 59.018 -0.379 0.000 1.727 92 C CB -1.381 26.057 27.740 -0.502 0.000 2.010 92 C HN 0.686 nan 8.230 nan 0.000 0.486 93 Q N 0.167 119.840 119.800 -0.211 0.000 2.167 93 Q HA -0.194 4.164 4.340 0.030 0.000 0.202 93 Q C 2.162 178.080 176.000 -0.137 0.000 0.970 93 Q CA 1.609 57.317 55.803 -0.158 0.000 0.855 93 Q CB -0.139 28.531 28.738 -0.112 0.000 0.911 93 Q HN 0.559 nan 8.270 nan 0.000 0.438 94 K N 0.482 120.787 120.400 -0.158 0.000 2.025 94 K HA -0.090 4.248 4.320 0.030 0.000 0.207 94 K C 1.927 178.473 176.600 -0.091 0.000 1.049 94 K CA 1.789 58.000 56.287 -0.127 0.000 0.933 94 K CB -0.622 31.756 32.500 -0.204 0.000 0.714 94 K HN -0.015 nan 8.250 nan 0.000 0.438 95 T N 1.415 115.896 114.554 -0.121 0.000 2.684 95 T HA -0.095 4.273 4.350 0.030 0.000 0.267 95 T C 1.694 176.349 174.700 -0.075 0.000 1.036 95 T CA 1.635 63.702 62.100 -0.055 0.000 1.148 95 T CB -0.252 68.587 68.868 -0.049 0.000 0.863 95 T HN 0.142 nan 8.240 nan 0.000 0.436 96 L N 0.688 121.833 121.223 -0.130 0.000 2.012 96 L HA -0.146 4.212 4.340 0.030 0.000 0.210 96 L C 2.859 179.681 176.870 -0.081 0.000 1.073 96 L CA 1.469 56.234 54.840 -0.125 0.000 0.748 96 L CB -0.596 41.376 42.059 -0.146 0.000 0.891 96 L HN 0.300 nan 8.230 nan 0.000 0.431 97 S N -0.437 115.223 115.700 -0.067 0.000 2.368 97 S HA -0.201 4.287 4.470 0.030 0.000 0.224 97 S C 1.634 176.221 174.600 -0.021 0.000 1.029 97 S CA 1.624 59.800 58.200 -0.040 0.000 0.988 97 S CB -0.219 62.961 63.200 -0.033 0.000 0.838 97 S HN 0.386 nan 8.310 nan 0.000 0.462 98 D N 1.284 121.680 120.400 -0.005 0.000 2.144 98 D HA -0.017 4.640 4.640 0.030 0.000 0.199 98 D C 1.767 178.070 176.300 0.004 0.000 0.984 98 D CA 0.930 54.941 54.000 0.018 0.000 0.834 98 D CB -0.358 40.476 40.800 0.056 0.000 0.955 98 D HN 0.403 nan 8.370 nan 0.000 0.465 99 L N -0.146 121.067 121.223 -0.016 0.000 2.478 99 L HA 0.023 4.381 4.340 0.030 0.000 0.223 99 L C 0.343 177.186 176.870 -0.046 0.000 1.140 99 L CA 0.225 55.047 54.840 -0.030 0.000 0.842 99 L CB -0.220 41.809 42.059 -0.050 0.000 0.953 99 L HN -0.010 nan 8.230 nan 0.000 0.452 100 K N 0.540 120.914 120.400 -0.044 0.000 3.096 100 K HA -0.180 4.158 4.320 0.030 0.000 0.266 100 K C -0.649 175.909 176.600 -0.070 0.000 1.043 100 K CA 0.442 56.701 56.287 -0.046 0.000 0.758 100 K CB -1.747 30.734 32.500 -0.032 0.000 1.260 100 K HN 0.269 nan 8.250 nan 0.000 0.481 101 L N -0.082 121.083 121.223 -0.098 0.000 2.319 101 L HA 0.345 4.702 4.340 0.030 0.000 0.267 101 L C 1.095 177.894 176.870 -0.118 0.000 1.011 101 L CA -0.821 53.931 54.840 -0.147 0.000 0.818 101 L CB 1.346 43.268 42.059 -0.228 0.000 1.316 101 L HN 0.133 nan 8.230 nan 0.000 0.432 102 D N -1.061 119.280 120.400 -0.098 0.000 2.407 102 D HA 0.060 4.718 4.640 0.030 0.000 0.208 102 D C -0.364 175.973 176.300 0.062 0.000 1.083 102 D CA 0.266 54.258 54.000 -0.012 0.000 0.844 102 D CB 0.145 40.967 40.800 0.036 0.000 0.967 102 D HN 0.409 nan 8.370 nan 0.000 0.506 103 Y N -1.594 118.635 120.300 -0.117 0.000 2.609 103 Y HA 0.608 5.175 4.550 0.029 0.000 0.336 103 Y C -1.693 174.108 175.900 -0.166 0.000 1.129 103 Y CA -1.637 56.374 58.100 -0.149 0.000 1.040 103 Y CB 0.982 39.357 38.460 -0.141 0.000 1.310 103 Y HN -0.256 nan 8.280 nan 0.000 0.460 104 L N 2.210 123.365 121.223 -0.113 0.000 2.334 104 L HA 0.449 4.807 4.340 0.030 0.000 0.275 104 L C -0.208 176.607 176.870 -0.092 0.000 1.036 104 L CA -0.579 54.147 54.840 -0.190 0.000 0.807 104 L CB 1.651 43.607 42.059 -0.171 0.000 1.231 104 L HN 0.792 nan 8.230 nan 0.000 0.438 105 D N 1.037 121.262 120.400 -0.292 0.000 2.183 105 D HA 0.054 4.711 4.640 0.030 0.000 0.203 105 D C -0.312 175.751 176.300 -0.396 0.000 0.969 105 D CA 1.084 54.793 54.000 -0.484 0.000 0.842 105 D CB 0.324 40.326 40.800 -1.330 0.000 0.957 105 D HN 0.101 nan 8.370 nan 0.000 0.484 106 L N -0.442 120.634 121.223 -0.246 0.000 2.493 106 L HA 0.414 4.772 4.340 0.030 0.000 0.265 106 L C -2.216 174.709 176.870 0.091 0.000 0.954 106 L CA -1.079 53.749 54.840 -0.020 0.000 0.844 106 L CB 1.710 43.848 42.059 0.133 0.000 1.302 106 L HN -0.175 nan 8.230 nan 0.000 0.405 107 Y N 4.973 125.224 120.300 -0.081 0.000 2.361 107 Y HA 0.755 5.322 4.550 0.028 0.000 0.337 107 Y C -1.476 174.382 175.900 -0.070 0.000 0.965 107 Y CA -1.061 56.986 58.100 -0.088 0.000 1.091 107 Y CB 1.575 39.963 38.460 -0.119 0.000 1.182 107 Y HN 0.575 nan 8.280 nan 0.000 0.450 108 L N 6.412 127.448 121.223 -0.312 0.000 2.334 108 L HA 0.549 4.906 4.340 0.030 0.000 0.273 108 L C -0.448 176.196 176.870 -0.378 0.000 1.013 108 L CA -1.098 53.581 54.840 -0.269 0.000 0.816 108 L CB 2.120 44.062 42.059 -0.196 0.000 1.278 108 L HN 0.513 nan 8.230 nan 0.000 0.431 109 I N 1.564 122.005 120.570 -0.215 0.000 2.505 109 I HA -0.037 4.151 4.170 0.030 0.000 0.287 109 I C 1.288 177.402 176.117 -0.005 0.000 1.104 109 I CA 0.155 61.378 61.300 -0.129 0.000 1.387 109 I CB 0.540 38.529 38.000 -0.018 0.000 1.404 109 I HN 0.712 nan 8.210 nan 0.000 0.528 110 H N 5.735 124.767 119.070 -0.065 0.000 2.353 110 H HA -0.074 4.499 4.556 0.028 0.000 0.300 110 H C -0.329 174.867 175.328 -0.220 0.000 1.090 110 H CA 1.316 57.321 56.048 -0.073 0.000 1.327 110 H CB 0.417 30.261 29.762 0.137 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.458 119.915 121.300 0.122 0.000 3.107 111 W HA 0.252 4.926 4.660 0.024 0.000 0.331 111 W C -1.803 174.711 176.519 -0.008 0.000 1.204 111 W CA -2.054 55.277 57.345 -0.024 0.000 1.184 111 W CB 1.399 30.649 29.460 -0.350 0.000 1.421 111 W HN -0.148 nan 8.180 nan 0.000 0.544 112 P HA -0.054 nan 4.420 nan 0.000 0.226 112 P C 0.552 177.754 177.300 -0.162 0.000 1.153 112 P CA 1.018 63.906 63.100 -0.354 0.000 0.777 112 P CB -0.045 31.015 31.700 -1.067 0.000 0.794 113 T N -1.483 112.861 114.554 -0.350 0.000 2.761 113 T HA 0.528 4.896 4.350 0.030 0.000 0.296 113 T C 0.717 174.916 174.700 -0.834 0.000 0.934 113 T CA -0.693 60.970 62.100 -0.729 0.000 1.091 113 T CB 1.098 69.382 68.868 -0.972 0.000 0.896 113 T HN 0.016 nan 8.240 nan 0.000 0.515 114 G N 2.674 111.177 108.800 -0.495 0.000 2.377 114 G HA2 0.568 4.545 3.960 0.030 0.000 0.299 114 G HA3 0.568 4.545 3.960 0.030 0.000 0.299 114 G C -0.917 173.942 174.900 -0.068 0.000 1.150 114 G CA -0.667 44.022 45.100 -0.686 0.000 0.847 114 G HN 0.590 nan 8.290 nan 0.000 0.501 115 F N 0.126 119.843 119.950 -0.389 0.000 2.507 115 F HA 0.479 5.020 4.527 0.024 0.000 0.327 115 F C 0.749 176.445 175.800 -0.173 0.000 1.068 115 F CA -2.167 55.685 58.000 -0.247 0.000 0.965 115 F CB 1.764 40.573 39.000 -0.319 0.000 1.192 115 F HN 0.363 nan 8.300 nan 0.000 0.476 116 K N 3.402 123.857 120.400 0.092 0.000 2.473 116 K HA 0.019 4.357 4.320 0.030 0.000 0.277 116 K C -2.474 174.133 176.600 0.010 0.000 1.052 116 K CA -0.893 55.410 56.287 0.026 0.000 1.114 116 K CB 0.129 32.632 32.500 0.004 0.000 0.869 116 K HN 0.196 nan 8.250 nan 0.000 0.481 117 P HA 0.148 nan 4.420 nan 0.000 0.269 117 P C -0.364 176.919 177.300 -0.028 0.000 1.215 117 P CA -0.097 62.969 63.100 -0.058 0.000 0.780 117 P CB 1.049 32.730 31.700 -0.032 0.000 0.898 118 G N 0.970 109.744 108.800 -0.043 0.000 2.356 118 G HA2 0.076 4.054 3.960 0.030 0.000 0.300 118 G HA3 0.076 4.054 3.960 0.030 0.000 0.300 118 G C -0.029 174.882 174.900 0.019 0.000 1.331 118 G CA -0.611 44.490 45.100 0.002 0.000 0.905 118 G HN 0.157 nan 8.290 nan 0.000 0.587 119 K N 0.106 120.518 120.400 0.020 0.000 2.148 119 K HA 0.062 4.400 4.320 0.030 0.000 0.204 119 K C 0.917 177.460 176.600 -0.095 0.000 1.050 119 K CA 0.836 57.120 56.287 -0.005 0.000 0.942 119 K CB -0.102 32.387 32.500 -0.018 0.000 0.724 119 K HN 0.557 nan 8.250 nan 0.000 0.446 120 E N 0.778 120.957 120.200 -0.035 0.000 2.316 120 E HA 0.009 4.376 4.350 0.030 0.000 0.275 120 E C 0.878 177.585 176.600 0.179 0.000 1.029 120 E CA -0.098 56.292 56.400 -0.016 0.000 0.871 120 E CB 0.306 30.035 29.700 0.049 0.000 1.022 120 E HN -0.048 nan 8.360 nan 0.000 0.418 121 F N 0.754 120.853 119.950 0.248 0.000 2.234 121 F HA 0.031 4.574 4.527 0.027 0.000 0.296 121 F C 1.063 177.139 175.800 0.461 0.000 1.089 121 F CA 0.493 58.711 58.000 0.364 0.000 1.343 121 F CB -0.066 39.018 39.000 0.141 0.000 1.040 121 F HN 0.313 nan 8.300 nan 0.000 0.498 122 F N 1.935 122.170 119.950 0.476 0.000 2.453 122 F HA 0.340 4.889 4.527 0.035 0.000 0.358 122 F C -2.257 173.563 175.800 0.034 0.000 1.129 122 F CA -2.514 55.629 58.000 0.237 0.000 1.200 122 F CB 0.369 39.472 39.000 0.171 0.000 1.431 122 F HN -0.270 nan 8.300 nan 0.000 0.503 123 P HA 0.211 nan 4.420 nan 0.000 0.276 123 P C -0.746 176.526 177.300 -0.046 0.000 1.253 123 P CA 0.203 63.315 63.100 0.020 0.000 0.766 123 P CB 1.349 33.054 31.700 0.008 0.000 0.845 124 L N 2.607 123.822 121.223 -0.014 0.000 2.319 124 L HA 0.341 4.699 4.340 0.030 0.000 0.267 124 L C 1.289 178.137 176.870 -0.037 0.000 1.011 124 L CA -0.857 53.960 54.840 -0.038 0.000 0.818 124 L CB 1.444 43.494 42.059 -0.015 0.000 1.316 124 L HN 0.251 nan 8.230 nan 0.000 0.432 125 D N 0.568 120.940 120.400 -0.045 0.000 2.041 125 D HA 0.032 4.689 4.640 0.030 0.000 0.263 125 D C -0.343 175.941 176.300 -0.026 0.000 1.038 125 D CA 0.470 54.447 54.000 -0.037 0.000 0.903 125 D CB 0.147 40.921 40.800 -0.043 0.000 1.013 125 D HN 0.501 nan 8.370 nan 0.000 0.408 126 E N -2.308 117.875 120.200 -0.027 0.000 2.593 126 E HA 0.386 4.754 4.350 0.030 0.000 0.363 126 E C -1.159 175.426 176.600 -0.024 0.000 1.059 126 E CA -0.070 56.317 56.400 -0.021 0.000 0.751 126 E CB 0.569 30.259 29.700 -0.018 0.000 1.428 126 E HN 0.188 nan 8.360 nan 0.000 0.396 127 S N 0.085 115.769 115.700 -0.026 0.000 4.694 127 S HA 0.099 4.587 4.470 0.030 0.000 0.038 127 S C 1.070 175.649 174.600 -0.036 0.000 0.861 127 S CA 0.868 59.051 58.200 -0.029 0.000 0.912 127 S CB -0.720 62.461 63.200 -0.032 0.000 0.344 127 S HN 1.087 nan 8.310 nan 0.000 0.804 128 G N 1.782 110.559 108.800 -0.037 0.000 2.184 128 G HA2 -0.264 3.714 3.960 0.030 0.000 0.264 128 G HA3 -0.264 3.714 3.960 0.030 0.000 0.264 128 G C -0.275 174.589 174.900 -0.059 0.000 0.975 128 G CA 0.331 45.405 45.100 -0.043 0.000 0.642 128 G HN 0.704 nan 8.290 nan 0.000 0.536 129 N N 0.040 118.702 118.700 -0.063 0.000 2.530 129 N HA 0.371 5.129 4.740 0.030 0.000 0.277 129 N C 0.325 175.774 175.510 -0.102 0.000 1.168 129 N CA -0.133 52.869 53.050 -0.080 0.000 0.979 129 N CB 2.412 40.855 38.487 -0.074 0.000 1.141 129 N HN 0.150 nan 8.380 nan 0.000 0.459 130 V N 1.655 121.481 119.914 -0.145 0.000 2.843 130 V HA 0.006 4.143 4.120 0.030 0.000 0.305 130 V C -0.020 175.952 176.094 -0.203 0.000 1.065 130 V CA -0.306 61.840 62.300 -0.256 0.000 1.116 130 V CB 1.086 32.600 31.823 -0.516 0.000 0.968 130 V HN 0.332 nan 8.190 nan 0.000 0.487 131 V N 9.570 129.363 119.914 -0.202 0.000 2.389 131 V HA 0.288 4.425 4.120 0.030 0.000 0.264 131 V C -1.978 174.054 176.094 -0.103 0.000 1.049 131 V CA -1.187 61.039 62.300 -0.124 0.000 0.932 131 V CB 0.789 32.564 31.823 -0.079 0.000 1.011 131 V HN 0.859 nan 8.190 nan 0.000 0.475 132 P HA 0.337 nan 4.420 nan 0.000 0.277 132 P C -0.457 176.844 177.300 0.002 0.000 1.271 132 P CA -0.413 62.685 63.100 -0.004 0.000 0.795 132 P CB 0.718 32.267 31.700 -0.251 0.000 1.101 133 S N -1.543 114.183 115.700 0.044 0.000 2.621 133 S HA 0.362 4.849 4.470 0.030 0.000 0.302 133 S C -0.197 174.406 174.600 0.004 0.000 1.093 133 S CA -0.596 57.614 58.200 0.015 0.000 1.017 133 S CB 0.782 63.993 63.200 0.019 0.000 1.077 133 S HN 0.319 nan 8.310 nan 0.000 0.517 134 D N 1.748 122.150 120.400 0.004 0.000 2.801 134 D HA 0.265 4.922 4.640 0.030 0.000 0.232 134 D C 0.069 176.390 176.300 0.035 0.000 1.128 134 D CA 0.010 54.014 54.000 0.007 0.000 1.003 134 D CB -0.756 40.046 40.800 0.003 0.000 1.110 134 D HN 0.693 nan 8.370 nan 0.000 0.477 135 T N -0.703 113.886 114.554 0.058 0.000 2.916 135 T HA 0.586 4.953 4.350 0.030 0.000 0.292 135 T C -0.261 174.502 174.700 0.106 0.000 1.055 135 T CA -1.183 60.973 62.100 0.094 0.000 1.009 135 T CB 1.857 70.811 68.868 0.145 0.000 1.118 135 T HN 0.261 nan 8.240 nan 0.000 0.497 136 N N 0.786 119.551 118.700 0.109 0.000 2.405 136 N HA 0.368 5.126 4.740 0.030 0.000 0.285 136 N C 0.617 176.199 175.510 0.120 0.000 1.262 136 N CA -0.977 52.132 53.050 0.098 0.000 0.773 136 N CB 1.984 40.510 38.487 0.065 0.000 1.490 136 N HN 0.508 nan 8.380 nan 0.000 0.486 137 I N 0.561 121.195 120.570 0.107 0.000 2.208 137 I HA -0.258 3.930 4.170 0.030 0.000 0.245 137 I C 2.170 178.397 176.117 0.183 0.000 1.097 137 I CA 1.258 62.649 61.300 0.152 0.000 1.363 137 I CB -0.137 37.932 38.000 0.116 0.000 1.051 137 I HN 0.449 nan 8.210 nan 0.000 0.413 138 L N -0.039 121.265 121.223 0.134 0.000 2.093 138 L HA -0.203 4.155 4.340 0.030 0.000 0.208 138 L C 2.022 179.004 176.870 0.186 0.000 1.085 138 L CA 1.124 56.061 54.840 0.162 0.000 0.755 138 L CB -0.670 41.450 42.059 0.102 0.000 0.904 138 L HN 0.255 nan 8.230 nan 0.000 0.435 139 D N -0.654 119.825 120.400 0.132 0.000 2.149 139 D HA -0.121 4.536 4.640 0.030 0.000 0.201 139 D C 2.189 178.551 176.300 0.104 0.000 0.972 139 D CA 1.321 55.386 54.000 0.107 0.000 0.835 139 D CB -0.151 40.697 40.800 0.080 0.000 0.966 139 D HN 0.184 nan 8.370 nan 0.000 0.476 140 T N 0.230 114.851 114.554 0.112 0.000 2.746 140 T HA -0.168 4.200 4.350 0.030 0.000 0.267 140 T C 1.649 176.404 174.700 0.092 0.000 1.039 140 T CA 0.699 62.834 62.100 0.057 0.000 1.142 140 T CB -0.318 68.528 68.868 -0.037 0.000 0.866 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 1.835 123.128 121.300 -0.011 0.000 2.338 141 W HA -0.201 4.469 4.660 0.016 0.000 0.304 141 W C 2.555 179.085 176.519 0.018 0.000 1.212 141 W CA 1.234 58.577 57.345 -0.003 0.000 1.264 141 W CB -0.352 29.119 29.460 0.019 0.000 1.142 141 W HN 0.303 nan 8.180 nan 0.000 0.512 142 A N 0.674 123.550 122.820 0.094 0.000 1.933 142 A HA -0.110 4.228 4.320 0.030 0.000 0.218 142 A C 2.083 179.616 177.584 -0.085 0.000 1.175 142 A CA 2.490 54.525 52.037 -0.002 0.000 0.628 142 A CB -1.237 17.800 19.000 0.063 0.000 0.814 142 A HN 0.311 nan 8.150 nan 0.000 0.444 143 A N -0.947 121.836 122.820 -0.062 0.000 1.969 143 A HA -0.046 4.292 4.320 0.030 0.000 0.218 143 A C 2.155 179.657 177.584 -0.138 0.000 1.169 143 A CA 1.673 53.669 52.037 -0.068 0.000 0.635 143 A CB -0.430 18.557 19.000 -0.021 0.000 0.810 143 A HN 0.447 nan 8.150 nan 0.000 0.445 144 M N -0.391 119.060 119.600 -0.247 0.000 2.132 144 M HA -0.127 4.371 4.480 0.030 0.000 0.263 144 M C 1.837 177.884 176.300 -0.422 0.000 1.065 144 M CA 1.372 56.462 55.300 -0.350 0.000 1.122 144 M CB -1.379 30.894 32.600 -0.545 0.000 1.365 144 M HN 0.523 nan 8.290 nan 0.000 0.411 145 E N 0.389 120.293 120.200 -0.493 0.000 2.118 145 E HA -0.206 4.162 4.350 0.030 0.000 0.195 145 E C 1.892 178.411 176.600 -0.135 0.000 0.992 145 E CA 1.100 57.334 56.400 -0.277 0.000 0.804 145 E CB -0.124 29.509 29.700 -0.111 0.000 0.741 145 E HN 0.576 nan 8.360 nan 0.000 0.458 146 E N 0.516 120.647 120.200 -0.116 0.000 2.153 146 E HA -0.185 4.183 4.350 0.030 0.000 0.194 146 E C 2.212 178.753 176.600 -0.098 0.000 0.988 146 E CA 0.710 57.069 56.400 -0.069 0.000 0.811 146 E CB -0.099 29.568 29.700 -0.054 0.000 0.746 146 E HN 0.323 nan 8.360 nan 0.000 0.466 147 L N 0.497 121.634 121.223 -0.143 0.000 2.083 147 L HA -0.169 4.189 4.340 0.030 0.000 0.209 147 L C 2.506 179.265 176.870 -0.184 0.000 1.083 147 L CA 0.692 55.440 54.840 -0.155 0.000 0.752 147 L CB -0.508 41.455 42.059 -0.160 0.000 0.899 147 L HN 0.020 nan 8.230 nan 0.000 0.433 148 V N -0.365 119.391 119.914 -0.262 0.000 2.295 148 V HA -0.282 3.855 4.120 0.030 0.000 0.246 148 V C 2.008 177.985 176.094 -0.194 0.000 1.049 148 V CA 1.913 64.009 62.300 -0.341 0.000 1.024 148 V CB -0.541 30.820 31.823 -0.769 0.000 0.648 148 V HN 0.408 nan 8.190 nan 0.000 0.447 149 D N -0.050 120.294 120.400 -0.093 0.000 2.263 149 D HA -0.122 4.536 4.640 0.030 0.000 0.208 149 D C 1.980 178.260 176.300 -0.034 0.000 0.971 149 D CA 0.938 54.940 54.000 0.003 0.000 0.867 149 D CB -0.094 40.745 40.800 0.064 0.000 0.929 149 D HN 0.618 nan 8.370 nan 0.000 0.492 150 E N -0.791 119.370 120.200 -0.065 0.000 2.474 150 E HA 0.245 4.613 4.350 0.030 0.000 0.195 150 E C 1.238 177.792 176.600 -0.077 0.000 1.039 150 E CA 0.289 56.651 56.400 -0.063 0.000 0.881 150 E CB 0.622 30.282 29.700 -0.067 0.000 0.970 150 E HN 0.184 nan 8.360 nan 0.000 0.486 151 G N 1.408 110.150 108.800 -0.097 0.000 2.159 151 G HA2 -0.311 3.667 3.960 0.030 0.000 0.256 151 G HA3 -0.311 3.667 3.960 0.030 0.000 0.256 151 G C 0.858 175.698 174.900 -0.100 0.000 0.977 151 G CA 0.332 45.368 45.100 -0.108 0.000 0.652 151 G HN 0.294 nan 8.290 nan 0.000 0.531 152 L N -0.307 120.851 121.223 -0.108 0.000 2.341 152 L HA 0.313 4.671 4.340 0.030 0.000 0.214 152 L C 1.343 178.149 176.870 -0.106 0.000 1.115 152 L CA 1.246 56.023 54.840 -0.105 0.000 0.820 152 L CB 0.087 42.052 42.059 -0.158 0.000 0.944 152 L HN 0.525 nan 8.230 nan 0.000 0.452 153 V N -4.760 115.073 119.914 -0.135 0.000 2.841 153 V HA 0.326 4.464 4.120 0.030 0.000 0.310 153 V C 0.225 176.233 176.094 -0.144 0.000 1.090 153 V CA -0.955 61.270 62.300 -0.125 0.000 0.930 153 V CB 2.101 33.831 31.823 -0.155 0.000 1.014 153 V HN 0.032 nan 8.190 nan 0.000 0.425 154 K N 2.305 122.637 120.400 -0.113 0.000 2.314 154 K HA 0.634 4.972 4.320 0.030 0.000 0.198 154 K C 0.581 177.094 176.600 -0.144 0.000 1.045 154 K CA 1.219 57.420 56.287 -0.144 0.000 0.988 154 K CB 0.725 33.151 32.500 -0.124 0.000 0.783 154 K HN 1.056 nan 8.250 nan 0.000 0.484 155 A N 1.249 123.997 122.820 -0.120 0.000 2.594 155 A HA 0.627 4.965 4.320 0.030 0.000 0.295 155 A C -1.232 176.311 177.584 -0.068 0.000 1.071 155 A CA -0.955 51.030 52.037 -0.087 0.000 0.685 155 A CB 1.099 20.111 19.000 0.021 0.000 1.285 155 A HN 0.215 nan 8.150 nan 0.000 0.405 156 I N -1.277 119.257 120.570 -0.060 0.000 2.892 156 I HA 1.014 5.202 4.170 0.030 0.000 0.306 156 I C 0.164 176.375 176.117 0.157 0.000 1.078 156 I CA -0.777 60.499 61.300 -0.039 0.000 1.032 156 I CB 2.312 40.127 38.000 -0.307 0.000 1.229 156 I HN 1.046 nan 8.210 nan 0.000 0.435 157 G N 3.400 112.303 108.800 0.172 0.000 2.650 157 G HA2 0.641 4.619 3.960 0.030 0.000 0.310 157 G HA3 0.641 4.619 3.960 0.030 0.000 0.310 157 G C -1.346 173.574 174.900 0.033 0.000 1.270 157 G CA -0.661 44.545 45.100 0.176 0.000 0.810 157 G HN 0.975 nan 8.290 nan 0.000 0.493 158 I N -2.664 117.796 120.570 -0.184 0.000 3.174 158 I HA 0.905 5.093 4.170 0.030 0.000 0.313 158 I C -1.154 174.802 176.117 -0.269 0.000 1.155 158 I CA -1.078 59.945 61.300 -0.463 0.000 0.977 158 I CB 1.926 39.183 38.000 -1.237 0.000 1.248 158 I HN 0.714 nan 8.210 nan 0.000 0.453 159 S N 2.206 117.796 115.700 -0.183 0.000 2.546 159 S HA 0.439 4.927 4.470 0.030 0.000 0.272 159 S C -0.356 174.291 174.600 0.079 0.000 1.140 159 S CA -0.429 57.748 58.200 -0.038 0.000 0.920 159 S CB 0.803 63.936 63.200 -0.112 0.000 1.083 159 S HN 0.904 nan 8.310 nan 0.000 0.476 160 N N 1.277 120.015 118.700 0.064 0.000 2.747 160 N HA -0.148 4.610 4.740 0.030 0.000 0.249 160 N C -1.228 174.391 175.510 0.183 0.000 1.107 160 N CA 0.842 53.928 53.050 0.061 0.000 0.707 160 N CB -1.455 36.767 38.487 -0.442 0.000 1.054 160 N HN 0.453 nan 8.380 nan 0.000 0.555 161 F N 1.688 121.611 119.950 -0.045 0.000 2.404 161 F HA 0.280 4.822 4.527 0.025 0.000 0.345 161 F C 1.404 177.195 175.800 -0.015 0.000 1.110 161 F CA -1.158 56.809 58.000 -0.055 0.000 1.130 161 F CB 0.741 39.702 39.000 -0.066 0.000 1.129 161 F HN 0.084 nan 8.300 nan 0.000 0.500 162 N N 1.772 120.496 118.700 0.041 0.000 2.364 162 N HA 0.017 4.774 4.740 0.030 0.000 0.264 162 N C 1.200 176.684 175.510 -0.043 0.000 1.263 162 N CA -0.118 52.952 53.050 0.034 0.000 0.959 162 N CB -0.055 38.416 38.487 -0.028 0.000 1.204 162 N HN 0.656 nan 8.380 nan 0.000 0.550 163 H N -0.435 118.449 119.070 -0.310 0.000 2.423 163 H HA -0.012 4.563 4.556 0.033 0.000 0.297 163 H C 1.353 176.376 175.328 -0.508 0.000 1.075 163 H CA 1.252 56.930 56.048 -0.617 0.000 1.342 163 H CB -0.416 28.717 29.762 -1.049 0.000 1.395 163 H HN 0.504 nan 8.280 nan 0.000 0.530 164 L N 0.437 121.065 121.223 -0.991 0.000 2.141 164 L HA -0.150 4.208 4.340 0.030 0.000 0.209 164 L C 2.798 179.484 176.870 -0.307 0.000 1.094 164 L CA 1.244 55.681 54.840 -0.671 0.000 0.763 164 L CB -0.399 41.324 42.059 -0.561 0.000 0.908 164 L HN 0.272 nan 8.230 nan 0.000 0.437 165 Q N -0.596 119.075 119.800 -0.215 0.000 2.123 165 Q HA -0.114 4.244 4.340 0.030 0.000 0.199 165 Q C 2.386 178.442 176.000 0.094 0.000 0.966 165 Q CA 1.049 56.805 55.803 -0.079 0.000 0.845 165 Q CB -0.025 28.594 28.738 -0.200 0.000 0.907 165 Q HN 0.334 nan 8.270 nan 0.000 0.439 166 V N 1.016 120.990 119.914 0.101 0.000 2.343 166 V HA -0.266 3.872 4.120 0.030 0.000 0.247 166 V C 2.123 178.243 176.094 0.043 0.000 1.051 166 V CA 2.101 64.459 62.300 0.096 0.000 1.036 166 V CB -0.483 31.476 31.823 0.226 0.000 0.654 166 V HN 0.356 nan 8.190 nan 0.000 0.451 167 E N -0.127 120.091 120.200 0.031 0.000 2.153 167 E HA -0.221 4.147 4.350 0.030 0.000 0.194 167 E C 2.226 178.811 176.600 -0.025 0.000 0.988 167 E CA 1.373 57.797 56.400 0.039 0.000 0.811 167 E CB -0.158 29.532 29.700 -0.016 0.000 0.746 167 E HN 0.386 nan 8.360 nan 0.000 0.466 168 M N -0.001 119.568 119.600 -0.053 0.000 2.082 168 M HA -0.193 4.304 4.480 0.030 0.000 0.258 168 M C 2.356 178.618 176.300 -0.064 0.000 1.069 168 M CA 1.475 56.746 55.300 -0.048 0.000 1.102 168 M CB -0.798 31.779 32.600 -0.039 0.000 1.336 168 M HN 0.266 nan 8.290 nan 0.000 0.404 169 I N 0.043 120.541 120.570 -0.121 0.000 2.202 169 I HA -0.293 3.895 4.170 0.030 0.000 0.242 169 I C 2.437 178.432 176.117 -0.203 0.000 1.091 169 I CA 0.963 62.101 61.300 -0.271 0.000 1.368 169 I CB -0.383 37.258 38.000 -0.597 0.000 1.058 169 I HN 0.232 nan 8.210 nan 0.000 0.410 170 L N 0.557 121.698 121.223 -0.136 0.000 2.079 170 L HA -0.212 4.146 4.340 0.030 0.000 0.210 170 L C 1.632 178.481 176.870 -0.035 0.000 1.081 170 L CA 1.317 56.113 54.840 -0.073 0.000 0.752 170 L CB -0.636 41.408 42.059 -0.024 0.000 0.896 170 L HN 0.361 nan 8.230 nan 0.000 0.433 171 N N -0.188 118.497 118.700 -0.026 0.000 2.336 171 N HA -0.020 4.738 4.740 0.030 0.000 0.189 171 N C 0.480 175.987 175.510 -0.005 0.000 1.113 171 N CA 0.236 53.281 53.050 -0.009 0.000 0.858 171 N CB 0.056 38.541 38.487 -0.004 0.000 0.970 171 N HN 0.223 nan 8.380 nan 0.000 0.471 172 K N 2.986 123.381 120.400 -0.009 0.000 2.472 172 K HA 0.029 4.367 4.320 0.030 0.000 0.280 172 K C -2.337 174.279 176.600 0.026 0.000 1.028 172 K CA -0.961 55.336 56.287 0.016 0.000 1.045 172 K CB 0.508 33.029 32.500 0.035 0.000 0.902 172 K HN -0.005 nan 8.250 nan 0.000 0.478 173 P HA 0.096 nan 4.420 nan 0.000 0.276 173 P C 0.248 177.567 177.300 0.031 0.000 1.235 173 P CA 0.246 63.360 63.100 0.022 0.000 0.772 173 P CB 0.989 32.699 31.700 0.018 0.000 0.871 174 G N 1.722 110.537 108.800 0.025 0.000 2.143 174 G HA2 -0.257 3.721 3.960 0.030 0.000 0.249 174 G HA3 -0.257 3.721 3.960 0.030 0.000 0.249 174 G C -0.083 174.844 174.900 0.045 0.000 0.981 174 G CA -0.161 44.955 45.100 0.027 0.000 0.665 174 G HN 0.598 nan 8.290 nan 0.000 0.528 175 L N 0.470 121.729 121.223 0.060 0.000 2.578 175 L HA 0.334 4.692 4.340 0.030 0.000 0.279 175 L C 1.539 178.440 176.870 0.053 0.000 1.227 175 L CA 0.966 55.871 54.840 0.108 0.000 0.900 175 L CB 0.444 42.559 42.059 0.093 0.000 1.144 175 L HN 0.183 nan 8.230 nan 0.000 0.496 176 K N 4.304 124.741 120.400 0.062 0.000 2.287 176 K HA 0.137 4.475 4.320 0.030 0.000 0.199 176 K C -0.598 175.747 176.600 -0.424 0.000 1.061 176 K CA 0.668 56.844 56.287 -0.186 0.000 0.976 176 K CB 0.402 32.790 32.500 -0.185 0.000 0.898 176 K HN 0.484 nan 8.250 nan 0.000 0.492 177 Y N 1.412 121.818 120.300 0.176 0.000 2.406 177 Y HA 0.310 4.876 4.550 0.026 0.000 0.340 177 Y C -0.033 176.080 175.900 0.355 0.000 0.975 177 Y CA -0.999 57.219 58.100 0.196 0.000 1.056 177 Y CB 1.644 40.171 38.460 0.112 0.000 1.210 177 Y HN -0.294 nan 8.280 nan 0.000 0.448 178 K N 4.250 124.854 120.400 0.340 0.000 2.258 178 K HA 0.256 4.593 4.320 0.030 0.000 0.264 178 K C -2.509 174.279 176.600 0.314 0.000 1.007 178 K CA -1.647 54.777 56.287 0.230 0.000 0.941 178 K CB 0.234 32.788 32.500 0.090 0.000 0.966 178 K HN 0.293 nan 8.250 nan 0.000 0.480 179 P HA -0.030 nan 4.420 nan 0.000 0.268 179 P C -0.515 176.847 177.300 0.103 0.000 1.204 179 P CA 0.206 63.395 63.100 0.148 0.000 0.768 179 P CB 1.025 32.607 31.700 -0.197 0.000 0.842 180 A N 3.360 126.259 122.820 0.131 0.000 2.030 180 A HA 0.198 4.536 4.320 0.030 0.000 0.215 180 A C 0.687 178.299 177.584 0.047 0.000 1.164 180 A CA 1.111 53.200 52.037 0.086 0.000 0.697 180 A CB 0.053 19.114 19.000 0.103 0.000 0.827 180 A HN 0.429 nan 8.150 nan 0.000 0.457 181 V N 0.000 119.938 119.914 0.039 0.000 2.888 181 V HA 0.302 4.440 4.120 0.030 0.000 0.309 181 V C -1.002 175.080 176.094 -0.019 0.000 1.114 181 V CA -0.931 61.380 62.300 0.018 0.000 0.940 181 V CB 1.968 33.816 31.823 0.043 0.000 1.021 181 V HN 0.489 nan 8.190 nan 0.000 0.426 182 N N 2.725 121.417 118.700 -0.014 0.000 2.483 182 N HA 0.361 5.119 4.740 0.030 0.000 0.267 182 N C -0.878 174.639 175.510 0.012 0.000 0.998 182 N CA -0.454 52.581 53.050 -0.025 0.000 0.918 182 N CB 1.654 40.141 38.487 -0.000 0.000 1.215 182 N HN 0.813 nan 8.380 nan 0.000 0.500 183 Q N 5.699 125.512 119.800 0.022 0.000 2.331 183 Q HA 0.386 4.744 4.340 0.030 0.000 0.257 183 Q C -0.694 175.369 176.000 0.106 0.000 0.957 183 Q CA -0.516 55.337 55.803 0.084 0.000 0.923 183 Q CB 0.694 29.502 28.738 0.116 0.000 1.212 183 Q HN 0.668 nan 8.270 nan 0.000 0.443 184 I N -0.235 120.332 120.570 -0.004 0.000 2.934 184 I HA 0.558 4.746 4.170 0.030 0.000 0.306 184 I C -0.640 175.030 176.117 -0.744 0.000 1.110 184 I CA -1.225 59.933 61.300 -0.236 0.000 1.019 184 I CB 2.086 40.010 38.000 -0.127 0.000 1.227 184 I HN 0.518 nan 8.210 nan 0.000 0.434 185 E N 2.395 121.891 120.200 -1.174 0.000 2.376 185 E HA 0.301 4.669 4.350 0.030 0.000 0.266 185 E C -1.499 174.809 176.600 -0.486 0.000 1.009 185 E CA -0.164 55.583 56.400 -1.089 0.000 0.902 185 E CB 1.035 30.319 29.700 -0.693 0.000 0.972 185 E HN 0.725 nan 8.360 nan 0.000 0.439 186 C N 6.772 125.890 119.300 -0.304 0.000 2.931 186 C HA 0.522 5.000 4.460 0.030 0.000 0.370 186 C C -1.573 173.366 174.990 -0.084 0.000 1.071 186 C CA -0.315 58.541 59.018 -0.271 0.000 1.266 186 C CB 0.516 28.145 27.740 -0.185 0.000 1.691 186 C HN 0.996 nan 8.230 nan 0.000 0.511 187 H N 2.287 121.423 119.070 0.109 0.000 2.904 187 H HA 0.306 4.880 4.556 0.030 0.000 0.290 187 H C -2.894 172.586 175.328 0.254 0.000 1.437 187 H CA -1.028 55.135 56.048 0.191 0.000 1.147 187 H CB 0.474 30.317 29.762 0.136 0.000 1.824 187 H HN 0.126 nan 8.280 nan 0.000 0.505 188 P HA -0.129 nan 4.420 nan 0.000 0.219 188 P C 0.662 178.198 177.300 0.394 0.000 1.146 188 P CA 1.466 64.717 63.100 0.252 0.000 0.808 188 P CB -0.108 31.577 31.700 -0.025 0.000 0.779 189 Y N -1.821 118.769 120.300 0.483 0.000 2.529 189 Y HA 0.318 4.885 4.550 0.029 0.000 0.290 189 Y C 1.046 177.156 175.900 0.349 0.000 1.177 189 Y CA -0.514 57.845 58.100 0.433 0.000 1.305 189 Y CB -0.487 38.265 38.460 0.488 0.000 1.047 189 Y HN -0.105 nan 8.280 nan 0.000 0.522 190 L N 0.276 121.633 121.223 0.224 0.000 2.492 190 L HA 0.291 4.649 4.340 0.030 0.000 0.259 190 L C 0.750 177.550 176.870 -0.117 0.000 1.229 190 L CA 0.089 54.903 54.840 -0.044 0.000 0.903 190 L CB 0.444 42.350 42.059 -0.254 0.000 1.114 190 L HN 0.054 nan 8.230 nan 0.000 0.494 191 T N -1.939 112.622 114.554 0.011 0.000 3.081 191 T HA 0.047 4.414 4.350 0.030 0.000 0.255 191 T C 0.675 175.341 174.700 -0.057 0.000 1.113 191 T CA 0.345 62.455 62.100 0.016 0.000 1.082 191 T CB -0.094 68.833 68.868 0.098 0.000 0.939 191 T HN 0.546 nan 8.240 nan 0.000 0.506 192 Q N 0.607 120.368 119.800 -0.065 0.000 2.475 192 Q HA -0.225 4.133 4.340 0.030 0.000 0.280 192 Q C 0.768 176.715 176.000 -0.090 0.000 1.234 192 Q CA 1.035 56.792 55.803 -0.076 0.000 0.873 192 Q CB -1.768 26.913 28.738 -0.094 0.000 1.256 192 Q HN 0.788 nan 8.270 nan 0.000 0.475 193 E N 0.631 120.773 120.200 -0.097 0.000 2.058 193 E HA -0.177 4.191 4.350 0.030 0.000 0.194 193 E C 1.587 178.076 176.600 -0.186 0.000 0.997 193 E CA 1.159 57.487 56.400 -0.120 0.000 0.801 193 E CB -0.025 29.615 29.700 -0.100 0.000 0.746 193 E HN 0.435 nan 8.360 nan 0.000 0.450 194 K N 0.476 120.691 120.400 -0.308 0.000 2.057 194 K HA -0.133 4.205 4.320 0.030 0.000 0.207 194 K C 2.251 178.571 176.600 -0.467 0.000 1.049 194 K CA 0.803 56.706 56.287 -0.639 0.000 0.931 194 K CB -0.180 31.561 32.500 -1.265 0.000 0.714 194 K HN 0.022 nan 8.250 nan 0.000 0.440 195 L N 1.444 122.590 121.223 -0.128 0.000 2.156 195 L HA -0.051 4.307 4.340 0.030 0.000 0.208 195 L C 1.863 178.817 176.870 0.139 0.000 1.095 195 L CA 1.287 56.242 54.840 0.193 0.000 0.770 195 L CB -0.145 42.053 42.059 0.232 0.000 0.914 195 L HN 0.120 nan 8.230 nan 0.000 0.439 196 I N -0.534 120.047 120.570 0.017 0.000 2.179 196 I HA -0.327 3.860 4.170 0.030 0.000 0.242 196 I C 2.597 178.711 176.117 -0.005 0.000 1.088 196 I CA 1.697 62.993 61.300 -0.007 0.000 1.357 196 I CB -0.438 37.524 38.000 -0.064 0.000 1.051 196 I HN 0.485 nan 8.210 nan 0.000 0.409 197 Q N 0.787 120.564 119.800 -0.037 0.000 2.096 197 Q HA -0.309 4.049 4.340 0.030 0.000 0.204 197 Q C 2.367 178.381 176.000 0.024 0.000 0.982 197 Q CA 2.112 57.894 55.803 -0.034 0.000 0.850 197 Q CB -0.574 28.118 28.738 -0.077 0.000 0.901 197 Q HN 0.569 nan 8.270 nan 0.000 0.422 198 Y N 0.946 121.237 120.300 -0.014 0.000 2.070 198 Y HA -0.310 4.257 4.550 0.029 0.000 0.280 198 Y C 2.453 178.388 175.900 0.058 0.000 1.148 198 Y CA 1.998 60.143 58.100 0.076 0.000 1.125 198 Y CB -0.835 37.763 38.460 0.230 0.000 0.975 198 Y HN 0.327 nan 8.280 nan 0.000 0.492 199 C N 0.772 120.144 119.300 0.121 0.000 2.413 199 C HA -0.236 4.242 4.460 0.030 0.000 0.276 199 C C 2.628 177.557 174.990 -0.101 0.000 1.236 199 C CA 1.615 60.626 59.018 -0.011 0.000 1.735 199 C CB -1.275 26.518 27.740 0.089 0.000 2.031 199 C HN 0.653 nan 8.230 nan 0.000 0.474 200 Q N 0.807 120.569 119.800 -0.063 0.000 2.224 200 Q HA -0.141 4.216 4.340 0.030 0.000 0.203 200 Q C 2.286 178.228 176.000 -0.095 0.000 0.970 200 Q CA 1.789 57.550 55.803 -0.071 0.000 0.865 200 Q CB -0.309 28.394 28.738 -0.057 0.000 0.922 200 Q HN 0.857 nan 8.270 nan 0.000 0.445 201 S N 0.035 115.660 115.700 -0.124 0.000 2.515 201 S HA 0.014 4.502 4.470 0.030 0.000 0.231 201 S C 1.396 175.896 174.600 -0.166 0.000 0.987 201 S CA 0.408 58.533 58.200 -0.126 0.000 0.936 201 S CB 0.205 63.339 63.200 -0.111 0.000 0.766 201 S HN 0.096 nan 8.310 nan 0.000 0.528 202 K N 0.764 121.026 120.400 -0.231 0.000 2.372 202 K HA 0.303 4.641 4.320 0.030 0.000 0.200 202 K C 1.173 177.697 176.600 -0.128 0.000 1.022 202 K CA 0.473 56.627 56.287 -0.222 0.000 1.125 202 K CB 0.011 32.298 32.500 -0.354 0.000 0.855 202 K HN 0.523 nan 8.250 nan 0.000 0.524 203 G N 2.117 110.858 108.800 -0.097 0.000 2.160 203 G HA2 -0.260 3.718 3.960 0.030 0.000 0.251 203 G HA3 -0.260 3.718 3.960 0.030 0.000 0.251 203 G C 0.068 174.941 174.900 -0.044 0.000 1.008 203 G CA 0.029 45.094 45.100 -0.058 0.000 0.724 203 G HN 0.318 nan 8.290 nan 0.000 0.514 204 I N 0.693 121.229 120.570 -0.057 0.000 2.336 204 I HA 0.357 4.545 4.170 0.030 0.000 0.292 204 I C 0.854 176.956 176.117 -0.026 0.000 0.991 204 I CA -1.113 60.167 61.300 -0.033 0.000 1.227 204 I CB 1.665 39.644 38.000 -0.035 0.000 1.366 204 I HN -0.135 nan 8.210 nan 0.000 0.466 205 V N 7.394 127.298 119.914 -0.016 0.000 2.614 205 V HA 0.115 4.252 4.120 0.030 0.000 0.291 205 V C 0.309 176.396 176.094 -0.011 0.000 1.049 205 V CA -0.354 61.933 62.300 -0.021 0.000 1.038 205 V CB 1.512 33.321 31.823 -0.024 0.000 0.980 205 V HN 0.388 nan 8.190 nan 0.000 0.481 206 V N 4.292 124.195 119.914 -0.017 0.000 2.427 206 V HA 0.356 4.494 4.120 0.030 0.000 0.286 206 V C 0.342 176.434 176.094 -0.004 0.000 1.034 206 V CA -0.323 61.971 62.300 -0.010 0.000 0.893 206 V CB 1.825 33.634 31.823 -0.024 0.000 0.982 206 V HN 0.964 nan 8.190 nan 0.000 0.452 207 T N 4.493 119.061 114.554 0.025 0.000 2.771 207 T HA 0.589 4.957 4.350 0.030 0.000 0.281 207 T C 0.153 174.884 174.700 0.052 0.000 0.982 207 T CA -0.216 61.920 62.100 0.060 0.000 0.978 207 T CB 1.358 70.299 68.868 0.121 0.000 0.930 207 T HN 0.872 nan 8.240 nan 0.000 0.447 208 A N 4.044 126.886 122.820 0.037 0.000 2.269 208 A HA 0.605 4.943 4.320 0.030 0.000 0.302 208 A C -0.328 177.339 177.584 0.138 0.000 1.266 208 A CA -0.642 51.406 52.037 0.019 0.000 0.894 208 A CB -0.282 18.710 19.000 -0.013 0.000 1.147 208 A HN 0.813 nan 8.150 nan 0.000 0.537 209 Y N 1.086 121.444 120.300 0.097 0.000 2.519 209 Y HA 0.579 5.146 4.550 0.028 0.000 0.324 209 Y C 0.572 176.595 175.900 0.205 0.000 1.214 209 Y CA -1.519 56.666 58.100 0.142 0.000 1.260 209 Y CB 0.290 38.832 38.460 0.136 0.000 1.311 209 Y HN 0.753 nan 8.280 nan 0.000 0.505 210 S N 1.423 117.462 115.700 0.564 0.000 3.559 210 S HA -0.125 4.363 4.470 0.030 0.000 0.369 210 S C -1.804 172.998 174.600 0.337 0.000 0.987 210 S CA 0.673 59.140 58.200 0.445 0.000 1.187 210 S CB -1.297 62.240 63.200 0.562 0.000 0.914 210 S HN 0.844 nan 8.310 nan 0.000 0.480 211 P HA 0.016 nan 4.420 nan 0.000 0.229 211 P C 0.875 178.268 177.300 0.155 0.000 1.160 211 P CA 0.697 63.930 63.100 0.222 0.000 0.777 211 P CB 0.030 31.830 31.700 0.166 0.000 0.814 212 L N -1.833 119.458 121.223 0.113 0.000 2.640 212 L HA 0.383 4.741 4.340 0.030 0.000 0.230 212 L C 1.395 178.270 176.870 0.008 0.000 1.123 212 L CA 0.503 55.373 54.840 0.050 0.000 0.900 212 L CB -0.638 41.454 42.059 0.055 0.000 1.146 212 L HN 0.056 nan 8.230 nan 0.000 0.484 213 G N -0.119 108.681 108.800 -0.001 0.000 2.132 213 G HA2 -0.319 3.659 3.960 0.030 0.000 0.234 213 G HA3 -0.319 3.659 3.960 0.030 0.000 0.234 213 G C 0.505 175.491 174.900 0.144 0.000 0.989 213 G CA 0.304 45.404 45.100 0.000 0.000 0.676 213 G HN 0.272 nan 8.290 nan 0.000 0.522 214 S N -0.188 115.581 115.700 0.116 0.000 3.484 214 S HA -0.152 4.336 4.470 0.030 0.000 0.384 214 S C 0.145 174.752 174.600 0.011 0.000 0.932 214 S CA 1.088 59.333 58.200 0.074 0.000 1.293 214 S CB -0.261 63.040 63.200 0.168 0.000 0.919 214 S HN 0.677 nan 8.310 nan 0.000 0.540 215 P HA -0.101 nan 4.420 nan 0.000 0.221 215 P C 0.886 178.127 177.300 -0.097 0.000 1.145 215 P CA 1.501 64.590 63.100 -0.019 0.000 0.795 215 P CB -0.138 31.550 31.700 -0.020 0.000 0.775 216 D N -0.174 120.123 120.400 -0.172 0.000 2.340 216 D HA -0.067 4.591 4.640 0.030 0.000 0.220 216 D C 0.843 176.890 176.300 -0.423 0.000 1.039 216 D CA -0.177 53.665 54.000 -0.263 0.000 0.866 216 D CB -0.791 39.840 40.800 -0.281 0.000 0.913 216 D HN 0.263 nan 8.370 nan 0.000 0.523 217 R N 0.898 121.125 120.500 -0.455 0.000 2.638 217 R HA 0.079 4.437 4.340 0.030 0.000 0.268 217 R C -1.794 174.035 176.300 -0.786 0.000 1.006 217 R CA -0.710 54.940 56.100 -0.750 0.000 1.088 217 R CB -0.273 29.611 30.300 -0.692 0.000 0.950 217 R HN -0.131 nan 8.270 nan 0.000 0.419 218 P HA -0.043 nan 4.420 nan 0.000 0.233 218 P C -0.207 176.967 177.300 -0.210 0.000 1.167 218 P CA 0.739 63.569 63.100 -0.450 0.000 0.770 218 P CB -0.044 31.523 31.700 -0.221 0.000 0.837 219 W N -1.895 119.450 121.300 0.075 0.000 2.926 219 W HA 0.698 5.376 4.660 0.030 0.000 0.419 219 W C -0.135 176.445 176.519 0.101 0.000 0.993 219 W CA -1.193 56.200 57.345 0.079 0.000 2.025 219 W CB -1.230 28.282 29.460 0.087 0.000 1.152 219 W HN -0.195 nan 8.180 nan 0.000 0.659 220 A N 2.245 125.092 122.820 0.045 0.000 2.566 220 A HA 0.241 4.579 4.320 0.030 0.000 0.245 220 A C 0.312 177.986 177.584 0.149 0.000 1.056 220 A CA 0.304 52.413 52.037 0.120 0.000 0.757 220 A CB 0.100 19.110 19.000 0.016 0.000 0.979 220 A HN 0.411 nan 8.150 nan 0.000 0.508 221 K N 2.788 123.304 120.400 0.194 0.000 2.166 221 K HA 0.418 4.756 4.320 0.030 0.000 0.245 221 K C -1.914 174.744 176.600 0.097 0.000 0.967 221 K CA -1.908 54.465 56.287 0.142 0.000 0.863 221 K CB 1.478 34.077 32.500 0.164 0.000 1.107 221 K HN 0.308 nan 8.250 nan 0.000 0.436 222 P HA -0.184 nan 4.420 nan 0.000 0.217 222 P C 0.499 177.809 177.300 0.016 0.000 1.151 222 P CA 1.050 64.168 63.100 0.031 0.000 0.828 222 P CB 0.229 31.943 31.700 0.022 0.000 0.788 223 E N -0.623 119.592 120.200 0.025 0.000 2.511 223 E HA -0.037 4.331 4.350 0.030 0.000 0.196 223 E C -0.261 176.323 176.600 -0.026 0.000 1.066 223 E CA 0.540 56.940 56.400 -0.001 0.000 0.871 223 E CB -0.699 29.009 29.700 0.014 0.000 0.863 223 E HN 0.236 nan 8.360 nan 0.000 0.520 224 D N 3.471 123.875 120.400 0.007 0.000 2.304 224 D HA 0.198 4.856 4.640 0.030 0.000 0.247 224 D C -2.048 174.108 176.300 -0.241 0.000 1.089 224 D CA -1.876 52.097 54.000 -0.045 0.000 0.910 224 D CB 0.728 41.644 40.800 0.193 0.000 1.199 224 D HN 0.051 nan 8.370 nan 0.000 0.426 225 P HA 0.012 nan 4.420 nan 0.000 0.268 225 P C -0.612 176.493 177.300 -0.324 0.000 1.204 225 P CA -0.173 62.586 63.100 -0.568 0.000 0.768 225 P CB 0.608 31.661 31.700 -1.078 0.000 0.842 226 S N 3.359 119.014 115.700 -0.075 0.000 2.667 226 S HA 0.235 4.723 4.470 0.030 0.000 0.304 226 S C 1.224 175.853 174.600 0.050 0.000 1.135 226 S CA -0.776 57.425 58.200 0.001 0.000 1.125 226 S CB -0.238 62.953 63.200 -0.016 0.000 0.996 226 S HN 0.311 nan 8.310 nan 0.000 0.474 227 L N 4.151 125.374 121.223 0.000 0.000 2.013 227 L HA -0.139 4.219 4.340 0.030 0.000 0.212 227 L C 2.135 178.963 176.870 -0.070 0.000 1.073 227 L CA 1.563 56.306 54.840 -0.161 0.000 0.753 227 L CB -0.365 41.516 42.059 -0.296 0.000 0.890 227 L HN 0.663 nan 8.230 nan 0.000 0.432 228 L N -0.804 120.396 121.223 -0.039 0.000 2.265 228 L HA -0.158 4.199 4.340 0.030 0.000 0.215 228 L C 1.840 178.701 176.870 -0.015 0.000 1.117 228 L CA 0.747 55.574 54.840 -0.022 0.000 0.782 228 L CB -0.215 41.838 42.059 -0.010 0.000 0.914 228 L HN 0.263 nan 8.230 nan 0.000 0.441 229 E N -0.927 119.266 120.200 -0.012 0.000 2.501 229 E HA 0.042 4.410 4.350 0.030 0.000 0.200 229 E C -0.161 176.430 176.600 -0.014 0.000 1.016 229 E CA -0.015 56.377 56.400 -0.013 0.000 0.921 229 E CB 0.065 29.756 29.700 -0.016 0.000 1.034 229 E HN 0.205 nan 8.360 nan 0.000 0.468 230 D N 2.132 122.528 120.400 -0.007 0.000 2.382 230 D HA -0.002 4.656 4.640 0.030 0.000 0.259 230 D C -1.529 174.757 176.300 -0.022 0.000 1.224 230 D CA -1.749 52.245 54.000 -0.011 0.000 0.894 230 D CB 1.526 42.336 40.800 0.017 0.000 1.127 230 D HN -0.095 nan 8.370 nan 0.000 0.487 231 P HA -0.113 nan 4.420 nan 0.000 0.219 231 P C 1.129 178.420 177.300 -0.015 0.000 1.146 231 P CA 0.976 64.061 63.100 -0.026 0.000 0.808 231 P CB 0.301 31.980 31.700 -0.034 0.000 0.779 232 R N -0.602 119.879 120.500 -0.032 0.000 2.092 232 R HA 0.035 4.393 4.340 0.030 0.000 0.231 232 R C 2.393 178.745 176.300 0.086 0.000 1.119 232 R CA 1.074 57.183 56.100 0.014 0.000 0.970 232 R CB -0.650 29.604 30.300 -0.078 0.000 0.864 232 R HN 0.262 nan 8.270 nan 0.000 0.440 233 I N 0.491 121.103 120.570 0.070 0.000 2.584 233 I HA -0.138 4.050 4.170 0.030 0.000 0.255 233 I C 1.880 178.021 176.117 0.041 0.000 1.145 233 I CA 0.882 62.227 61.300 0.074 0.000 1.462 233 I CB -0.116 37.910 38.000 0.044 0.000 1.102 233 I HN 0.027 nan 8.210 nan 0.000 0.433 234 K N 1.376 121.789 120.400 0.022 0.000 2.074 234 K HA -0.178 4.160 4.320 0.030 0.000 0.209 234 K C 2.256 178.867 176.600 0.019 0.000 1.048 234 K CA 1.715 58.010 56.287 0.013 0.000 0.926 234 K CB -0.266 32.235 32.500 0.001 0.000 0.713 234 K HN 0.326 nan 8.250 nan 0.000 0.444 235 A N 0.958 123.794 122.820 0.026 0.000 1.898 235 A HA -0.124 4.214 4.320 0.030 0.000 0.216 235 A C 2.105 179.715 177.584 0.043 0.000 1.181 235 A CA 1.218 53.271 52.037 0.026 0.000 0.620 235 A CB -0.500 18.517 19.000 0.028 0.000 0.819 235 A HN 0.183 nan 8.150 nan 0.000 0.442 236 I N -0.235 120.377 120.570 0.070 0.000 2.179 236 I HA -0.285 3.903 4.170 0.030 0.000 0.242 236 I C 3.001 179.220 176.117 0.171 0.000 1.088 236 I CA 1.036 62.407 61.300 0.119 0.000 1.357 236 I CB -0.337 37.730 38.000 0.112 0.000 1.051 236 I HN 0.361 nan 8.210 nan 0.000 0.409 237 A N 0.785 123.664 122.820 0.099 0.000 1.883 237 A HA -0.242 4.096 4.320 0.030 0.000 0.217 237 A C 2.537 180.139 177.584 0.030 0.000 1.186 237 A CA 2.112 54.184 52.037 0.058 0.000 0.624 237 A CB -0.986 18.019 19.000 0.009 0.000 0.822 237 A HN 0.449 nan 8.150 nan 0.000 0.444 238 A N -0.316 122.512 122.820 0.012 0.000 1.933 238 A HA -0.193 4.145 4.320 0.030 0.000 0.218 238 A C 2.123 179.690 177.584 -0.029 0.000 1.175 238 A CA 2.060 54.090 52.037 -0.013 0.000 0.628 238 A CB -0.470 18.523 19.000 -0.012 0.000 0.814 238 A HN 0.602 nan 8.150 nan 0.000 0.444 239 K N -1.223 119.157 120.400 -0.034 0.000 2.147 239 K HA -0.177 4.161 4.320 0.030 0.000 0.205 239 K C 1.236 177.714 176.600 -0.202 0.000 1.049 239 K CA 1.444 57.661 56.287 -0.117 0.000 0.936 239 K CB -0.224 32.187 32.500 -0.147 0.000 0.722 239 K HN 0.666 nan 8.250 nan 0.000 0.446 240 H N 0.588 119.623 119.070 -0.059 0.000 2.551 240 H HA 0.120 4.694 4.556 0.030 0.000 0.271 240 H C -0.197 175.023 175.328 -0.180 0.000 0.984 240 H CA 0.077 56.062 56.048 -0.104 0.000 1.164 240 H CB 0.276 29.951 29.762 -0.146 0.000 1.437 240 H HN 0.275 nan 8.280 nan 0.000 0.550 241 N N 2.113 120.783 118.700 -0.050 0.000 2.714 241 N HA -0.166 4.592 4.740 0.030 0.000 0.252 241 N C -0.433 174.991 175.510 -0.144 0.000 1.014 241 N CA 0.894 53.898 53.050 -0.077 0.000 0.735 241 N CB -0.391 38.060 38.487 -0.060 0.000 0.924 241 N HN 0.385 nan 8.380 nan 0.000 0.540 242 K N -0.228 120.059 120.400 -0.188 0.000 2.395 242 K HA 0.489 4.826 4.320 0.030 0.000 0.245 242 K C 0.845 177.363 176.600 -0.137 0.000 1.017 242 K CA -0.474 55.653 56.287 -0.266 0.000 0.852 242 K CB 1.072 33.198 32.500 -0.623 0.000 1.311 242 K HN 0.197 nan 8.250 nan 0.000 0.452 243 T N -2.448 112.048 114.554 -0.096 0.000 2.847 243 T HA 0.147 4.515 4.350 0.030 0.000 0.279 243 T C 1.229 175.917 174.700 -0.021 0.000 0.984 243 T CA -0.221 61.854 62.100 -0.041 0.000 0.988 243 T CB 0.605 69.463 68.868 -0.017 0.000 1.040 243 T HN 0.413 nan 8.240 nan 0.000 0.528 244 T N 1.238 115.790 114.554 -0.004 0.000 2.720 244 T HA -0.075 4.293 4.350 0.030 0.000 0.268 244 T C 2.388 177.100 174.700 0.020 0.000 1.037 244 T CA 1.525 63.629 62.100 0.007 0.000 1.144 244 T CB -0.918 67.951 68.868 0.000 0.000 0.864 244 T HN 0.801 nan 8.240 nan 0.000 0.444 245 A N 1.268 124.103 122.820 0.024 0.000 1.908 245 A HA -0.212 4.126 4.320 0.030 0.000 0.218 245 A C 2.280 179.902 177.584 0.065 0.000 1.181 245 A CA 1.739 53.802 52.037 0.044 0.000 0.627 245 A CB -0.670 18.358 19.000 0.046 0.000 0.818 245 A HN 0.557 nan 8.150 nan 0.000 0.445 246 Q N -0.744 119.095 119.800 0.066 0.000 2.079 246 Q HA -0.084 4.274 4.340 0.030 0.000 0.200 246 Q C 2.146 178.272 176.000 0.210 0.000 0.974 246 Q CA 1.480 57.352 55.803 0.115 0.000 0.840 246 Q CB -0.273 28.499 28.738 0.056 0.000 0.898 246 Q HN 0.496 nan 8.270 nan 0.000 0.430 247 V N 1.037 121.047 119.914 0.162 0.000 2.295 247 V HA -0.256 3.882 4.120 0.030 0.000 0.246 247 V C 2.091 178.255 176.094 0.117 0.000 1.049 247 V CA 1.549 63.952 62.300 0.172 0.000 1.024 247 V CB -0.416 31.457 31.823 0.084 0.000 0.648 247 V HN 0.368 nan 8.190 nan 0.000 0.447 248 L N -0.947 120.329 121.223 0.089 0.000 2.275 248 L HA -0.102 4.256 4.340 0.030 0.000 0.215 248 L C 2.145 179.102 176.870 0.146 0.000 1.119 248 L CA 1.256 56.165 54.840 0.115 0.000 0.790 248 L CB -0.328 41.775 42.059 0.072 0.000 0.919 248 L HN 0.313 nan 8.230 nan 0.000 0.443 249 I N -1.028 119.597 120.570 0.092 0.000 2.494 249 I HA -0.145 4.042 4.170 0.030 0.000 0.250 249 I C 2.649 178.741 176.117 -0.042 0.000 1.112 249 I CA 0.348 61.669 61.300 0.035 0.000 1.438 249 I CB -0.063 37.950 38.000 0.022 0.000 1.111 249 I HN 0.116 nan 8.210 nan 0.000 0.431 250 R N 1.233 121.697 120.500 -0.060 0.000 2.120 250 R HA -0.206 4.152 4.340 0.030 0.000 0.234 250 R C 2.153 178.385 176.300 -0.114 0.000 1.123 250 R CA 1.511 57.483 56.100 -0.212 0.000 0.975 250 R CB -0.817 29.242 30.300 -0.401 0.000 0.866 250 R HN 0.265 nan 8.270 nan 0.000 0.446 251 F N 2.377 122.239 119.950 -0.148 0.000 2.046 251 F HA -0.055 4.490 4.527 0.030 0.000 0.297 251 F C -1.017 174.718 175.800 -0.108 0.000 1.123 251 F CA 1.133 59.063 58.000 -0.117 0.000 1.199 251 F CB -1.139 37.821 39.000 -0.067 0.000 0.972 251 F HN 0.089 nan 8.300 nan 0.000 0.474 252 P HA -0.178 nan 4.420 nan 0.000 0.219 252 P C 1.973 179.121 177.300 -0.254 0.000 1.150 252 P CA 1.890 64.768 63.100 -0.370 0.000 0.814 252 P CB -0.377 31.203 31.700 -0.200 0.000 0.787 253 M N -0.498 118.977 119.600 -0.208 0.000 2.149 253 M HA -0.174 4.324 4.480 0.030 0.000 0.261 253 M C 2.127 178.309 176.300 -0.196 0.000 1.064 253 M CA 1.827 57.003 55.300 -0.207 0.000 1.102 253 M CB -0.861 31.570 32.600 -0.281 0.000 1.369 253 M HN -0.028 nan 8.290 nan 0.000 0.408 254 Q N -0.227 119.450 119.800 -0.205 0.000 2.444 254 Q HA 0.011 4.369 4.340 0.030 0.000 0.206 254 Q C 0.886 176.788 176.000 -0.164 0.000 0.948 254 Q CA 0.331 56.032 55.803 -0.169 0.000 0.946 254 Q CB 0.201 28.852 28.738 -0.145 0.000 1.027 254 Q HN 0.498 nan 8.270 nan 0.000 0.513 255 R N 0.181 120.556 120.500 -0.209 0.000 2.468 255 R HA 0.148 4.506 4.340 0.030 0.000 0.280 255 R C 0.043 176.254 176.300 -0.149 0.000 0.963 255 R CA -0.176 55.806 56.100 -0.197 0.000 1.083 255 R CB 0.229 30.355 30.300 -0.290 0.000 1.200 255 R HN 0.189 nan 8.270 nan 0.000 0.541 256 N N 1.314 119.936 118.700 -0.129 0.000 2.735 256 N HA -0.168 4.589 4.740 0.030 0.000 0.248 256 N C -0.817 174.636 175.510 -0.095 0.000 1.083 256 N CA 0.635 53.625 53.050 -0.099 0.000 0.703 256 N CB -0.651 37.788 38.487 -0.079 0.000 1.005 256 N HN 0.249 nan 8.380 nan 0.000 0.550 257 L N 0.268 121.423 121.223 -0.113 0.000 2.344 257 L HA 0.539 4.897 4.340 0.030 0.000 0.272 257 L C 0.941 177.773 176.870 -0.064 0.000 1.035 257 L CA -0.955 53.831 54.840 -0.091 0.000 0.807 257 L CB 1.410 43.398 42.059 -0.117 0.000 1.237 257 L HN -0.275 nan 8.230 nan 0.000 0.442 258 V N 1.979 121.878 119.914 -0.025 0.000 2.732 258 V HA 0.358 4.495 4.120 0.030 0.000 0.297 258 V C 0.028 176.145 176.094 0.038 0.000 1.060 258 V CA -0.391 61.923 62.300 0.023 0.000 1.038 258 V CB 1.966 33.828 31.823 0.065 0.000 1.003 258 V HN 0.486 nan 8.190 nan 0.000 0.481 259 V N 6.063 126.007 119.914 0.050 0.000 2.841 259 V HA 0.644 4.782 4.120 0.030 0.000 0.310 259 V C -0.615 175.522 176.094 0.071 0.000 1.090 259 V CA -0.602 61.731 62.300 0.055 0.000 0.930 259 V CB 2.060 33.892 31.823 0.015 0.000 1.014 259 V HN 0.803 nan 8.190 nan 0.000 0.425 260 I N 4.327 124.956 120.570 0.098 0.000 2.862 260 I HA 0.545 4.732 4.170 0.030 0.000 0.285 260 I C -2.665 173.529 176.117 0.128 0.000 1.339 260 I CA -1.732 59.615 61.300 0.078 0.000 1.002 260 I CB 1.418 39.445 38.000 0.046 0.000 1.618 260 I HN 0.374 nan 8.210 nan 0.000 0.593 261 P HA 0.066 nan 4.420 nan 0.000 0.271 261 P C -0.773 176.600 177.300 0.122 0.000 1.216 261 P CA -0.048 63.138 63.100 0.144 0.000 0.776 261 P CB 1.436 33.228 31.700 0.153 0.000 0.881 262 K N 2.059 122.509 120.400 0.084 0.000 2.185 262 K HA 0.462 4.800 4.320 0.030 0.000 0.269 262 K C -0.931 175.672 176.600 0.004 0.000 0.987 262 K CA -0.359 55.947 56.287 0.031 0.000 0.865 262 K CB 0.907 33.412 32.500 0.009 0.000 1.090 262 K HN 0.488 nan 8.250 nan 0.000 0.450 263 S N 2.246 117.931 115.700 -0.026 0.000 2.537 263 S HA 0.306 4.794 4.470 0.030 0.000 0.270 263 S C -0.098 174.464 174.600 -0.063 0.000 1.142 263 S CA -0.557 57.620 58.200 -0.037 0.000 0.870 263 S CB 1.273 64.469 63.200 -0.007 0.000 1.112 263 S HN 0.420 nan 8.310 nan 0.000 0.466 264 V N 0.814 120.691 119.914 -0.061 0.000 3.578 264 V HA 0.431 4.568 4.120 0.030 0.000 0.290 264 V C 0.400 176.466 176.094 -0.046 0.000 1.376 264 V CA 0.124 62.388 62.300 -0.060 0.000 1.083 264 V CB -0.018 31.769 31.823 -0.060 0.000 0.911 264 V HN 0.713 nan 8.190 nan 0.000 0.433 265 T N 3.784 118.317 114.554 -0.035 0.000 2.723 265 T HA 0.336 4.704 4.350 0.030 0.000 0.297 265 T C -1.645 173.049 174.700 -0.010 0.000 0.925 265 T CA -0.602 61.485 62.100 -0.021 0.000 1.030 265 T CB 1.413 70.273 68.868 -0.014 0.000 0.905 265 T HN 0.240 nan 8.240 nan 0.000 0.502 266 P HA -0.183 nan 4.420 nan 0.000 0.216 266 P C 1.574 178.886 177.300 0.021 0.000 1.154 266 P CA 0.798 63.897 63.100 -0.002 0.000 0.865 266 P CB 0.281 31.979 31.700 -0.003 0.000 0.789 267 E N -0.053 120.160 120.200 0.021 0.000 2.106 267 E HA -0.192 4.176 4.350 0.030 0.000 0.192 267 E C 2.010 178.642 176.600 0.054 0.000 0.984 267 E CA 1.095 57.516 56.400 0.035 0.000 0.806 267 E CB -0.115 29.600 29.700 0.025 0.000 0.750 267 E HN 0.169 nan 8.360 nan 0.000 0.458 268 R N 0.002 120.528 120.500 0.045 0.000 2.092 268 R HA -0.010 4.348 4.340 0.030 0.000 0.231 268 R C 2.606 178.971 176.300 0.107 0.000 1.119 268 R CA 1.112 57.250 56.100 0.063 0.000 0.970 268 R CB -0.225 30.099 30.300 0.040 0.000 0.864 268 R HN 0.228 nan 8.270 nan 0.000 0.440 269 I N 0.669 121.290 120.570 0.086 0.000 2.163 269 I HA -0.307 3.881 4.170 0.030 0.000 0.243 269 I C 2.590 178.879 176.117 0.287 0.000 1.085 269 I CA 1.448 62.825 61.300 0.128 0.000 1.347 269 I CB -0.406 37.578 38.000 -0.028 0.000 1.044 269 I HN 0.204 nan 8.210 nan 0.000 0.408 270 A N 0.576 123.515 122.820 0.199 0.000 1.877 270 A HA -0.279 4.059 4.320 0.030 0.000 0.216 270 A C 2.321 180.046 177.584 0.236 0.000 1.186 270 A CA 2.016 54.188 52.037 0.226 0.000 0.620 270 A CB -0.754 18.329 19.000 0.138 0.000 0.822 270 A HN 0.584 nan 8.150 nan 0.000 0.443 271 E N 0.057 120.360 120.200 0.171 0.000 2.058 271 E HA -0.272 4.095 4.350 0.030 0.000 0.194 271 E C 1.500 178.197 176.600 0.161 0.000 0.997 271 E CA 1.611 58.092 56.400 0.136 0.000 0.801 271 E CB -0.343 29.411 29.700 0.090 0.000 0.746 271 E HN 0.487 nan 8.360 nan 0.000 0.450 272 N N -0.342 118.479 118.700 0.201 0.000 2.348 272 N HA -0.147 4.610 4.740 0.030 0.000 0.185 272 N C 1.147 176.788 175.510 0.219 0.000 1.019 272 N CA 0.855 54.032 53.050 0.211 0.000 0.880 272 N CB -0.323 38.326 38.487 0.269 0.000 0.965 272 N HN 0.275 nan 8.380 nan 0.000 0.437 273 F N 0.915 120.917 119.950 0.088 0.000 2.698 273 F HA 0.204 4.749 4.527 0.029 0.000 0.295 273 F C 0.518 176.380 175.800 0.102 0.000 1.124 273 F CA 0.136 58.118 58.000 -0.030 0.000 1.426 273 F CB 0.308 39.209 39.000 -0.165 0.000 1.120 273 F HN -0.233 nan 8.300 nan 0.000 0.583 274 K N 1.150 121.635 120.400 0.141 0.000 2.502 274 K HA 0.191 4.529 4.320 0.030 0.000 0.244 274 K C 0.309 176.970 176.600 0.102 0.000 1.249 274 K CA 0.016 56.374 56.287 0.118 0.000 1.193 274 K CB 0.129 32.707 32.500 0.130 0.000 1.674 274 K HN 0.175 nan 8.250 nan 0.000 0.302 275 V N -2.221 117.686 119.914 -0.011 0.000 3.199 275 V HA 0.240 4.378 4.120 0.030 0.000 0.331 275 V C 0.221 176.103 176.094 -0.354 0.000 1.446 275 V CA -0.282 61.979 62.300 -0.065 0.000 1.120 275 V CB -0.560 31.137 31.823 -0.211 0.000 1.051 275 V HN 0.311 nan 8.190 nan 0.000 0.495 276 F N 2.254 122.134 119.950 -0.116 0.000 2.641 276 F HA 0.365 4.909 4.527 0.029 0.000 0.302 276 F C 1.330 177.107 175.800 -0.038 0.000 1.098 276 F CA 0.007 57.926 58.000 -0.135 0.000 1.318 276 F CB 0.526 39.417 39.000 -0.182 0.000 1.035 276 F HN 0.373 nan 8.300 nan 0.000 0.551 277 D N -0.193 120.330 120.400 0.205 0.000 2.462 277 D HA 0.120 4.778 4.640 0.030 0.000 0.221 277 D C -0.043 176.424 176.300 0.277 0.000 1.173 277 D CA -0.031 54.089 54.000 0.201 0.000 0.831 277 D CB -0.458 40.446 40.800 0.173 0.000 1.001 277 D HN 0.192 nan 8.370 nan 0.000 0.499 278 F N -1.231 118.708 119.950 -0.018 0.000 2.741 278 F HA 0.679 5.224 4.527 0.030 0.000 0.311 278 F C -1.752 174.008 175.800 -0.068 0.000 1.149 278 F CA -1.402 56.585 58.000 -0.022 0.000 0.930 278 F CB 1.314 40.302 39.000 -0.021 0.000 1.312 278 F HN -0.189 nan 8.300 nan 0.000 0.450 279 E N 2.259 122.366 120.200 -0.154 0.000 2.248 279 E HA 0.594 4.962 4.350 0.030 0.000 0.267 279 E C -1.708 174.775 176.600 -0.195 0.000 0.877 279 E CA -0.864 55.377 56.400 -0.266 0.000 0.759 279 E CB 1.889 31.540 29.700 -0.083 0.000 1.182 279 E HN 0.835 nan 8.360 nan 0.000 0.418 280 L N 3.345 124.398 121.223 -0.283 0.000 2.380 280 L HA 0.231 4.589 4.340 0.030 0.000 0.273 280 L C 0.687 177.569 176.870 0.021 0.000 1.138 280 L CA -0.318 54.446 54.840 -0.127 0.000 0.832 280 L CB 1.091 43.087 42.059 -0.105 0.000 1.124 280 L HN 0.641 nan 8.230 nan 0.000 0.454 281 S N 1.209 116.987 115.700 0.129 0.000 2.634 281 S HA 0.129 4.617 4.470 0.030 0.000 0.261 281 S C 1.169 175.795 174.600 0.044 0.000 1.271 281 S CA -0.438 57.812 58.200 0.084 0.000 0.985 281 S CB 1.265 64.527 63.200 0.102 0.000 0.968 281 S HN 0.592 nan 8.310 nan 0.000 0.568 282 S N 0.522 116.238 115.700 0.027 0.000 2.383 282 S HA -0.176 4.312 4.470 0.030 0.000 0.229 282 S C 1.992 176.600 174.600 0.012 0.000 1.030 282 S CA 1.647 59.856 58.200 0.015 0.000 1.002 282 S CB -0.689 62.515 63.200 0.007 0.000 0.829 282 S HN 0.824 nan 8.310 nan 0.000 0.467 283 Q N 1.988 121.797 119.800 0.016 0.000 2.050 283 Q HA -0.160 4.198 4.340 0.030 0.000 0.202 283 Q C 1.328 177.322 176.000 -0.009 0.000 0.980 283 Q CA 1.928 57.734 55.803 0.005 0.000 0.840 283 Q CB -0.707 28.039 28.738 0.013 0.000 0.898 283 Q HN 0.321 nan 8.270 nan 0.000 0.424 284 D N -0.486 119.924 120.400 0.016 0.000 2.106 284 D HA -0.196 4.461 4.640 0.030 0.000 0.191 284 D C 1.808 178.072 176.300 -0.059 0.000 0.997 284 D CA 1.719 55.721 54.000 0.003 0.000 0.834 284 D CB -0.184 40.663 40.800 0.079 0.000 0.956 284 D HN 0.308 nan 8.370 nan 0.000 0.448 285 M N 0.296 119.899 119.600 0.005 0.000 2.086 285 M HA -0.107 4.390 4.480 0.030 0.000 0.261 285 M C 2.342 178.652 176.300 0.017 0.000 1.067 285 M CA 1.216 56.558 55.300 0.070 0.000 1.116 285 M CB -1.383 31.273 32.600 0.094 0.000 1.348 285 M HN -0.023 nan 8.290 nan 0.000 0.407 286 T N 0.704 115.246 114.554 -0.020 0.000 2.720 286 T HA -0.129 4.239 4.350 0.030 0.000 0.268 286 T C 1.812 176.431 174.700 -0.134 0.000 1.037 286 T CA 2.030 64.103 62.100 -0.045 0.000 1.144 286 T CB -0.221 68.628 68.868 -0.031 0.000 0.864 286 T HN 0.424 nan 8.240 nan 0.000 0.444 287 T N 2.156 116.594 114.554 -0.194 0.000 2.708 287 T HA 0.043 4.410 4.350 0.030 0.000 0.266 287 T C 1.956 176.159 174.700 -0.828 0.000 1.037 287 T CA 0.907 62.784 62.100 -0.371 0.000 1.146 287 T CB -0.380 68.349 68.868 -0.232 0.000 0.865 287 T HN 0.257 nan 8.240 nan 0.000 0.435 288 L N 0.355 121.176 121.223 -0.669 0.000 2.093 288 L HA 0.017 4.374 4.340 0.030 0.000 0.208 288 L C 2.432 178.987 176.870 -0.525 0.000 1.085 288 L CA 0.911 55.231 54.840 -0.867 0.000 0.755 288 L CB -0.558 40.797 42.059 -1.173 0.000 0.904 288 L HN 0.229 nan 8.230 nan 0.000 0.435 289 L N -0.293 120.821 121.223 -0.182 0.000 2.131 289 L HA -0.191 4.166 4.340 0.030 0.000 0.210 289 L C 2.722 179.590 176.870 -0.004 0.000 1.092 289 L CA 1.442 56.319 54.840 0.062 0.000 0.759 289 L CB -0.496 41.623 42.059 0.100 0.000 0.903 289 L HN 0.408 nan 8.230 nan 0.000 0.435 290 S N -1.478 114.143 115.700 -0.131 0.000 2.555 290 S HA -0.133 4.355 4.470 0.030 0.000 0.230 290 S C 1.447 176.160 174.600 0.189 0.000 0.978 290 S CA 0.405 58.598 58.200 -0.012 0.000 0.934 290 S CB -0.367 62.809 63.200 -0.040 0.000 0.766 290 S HN 0.371 nan 8.310 nan 0.000 0.533 291 Y N 1.880 122.235 120.300 0.091 0.000 2.466 291 Y HA 0.408 4.976 4.550 0.029 0.000 0.272 291 Y C 0.855 176.888 175.900 0.222 0.000 1.169 291 Y CA -1.875 56.316 58.100 0.151 0.000 1.285 291 Y CB -1.457 37.116 38.460 0.189 0.000 1.078 291 Y HN 0.337 nan 8.280 nan 0.000 0.523 292 N N 1.573 120.462 118.700 0.314 0.000 2.412 292 N HA -0.043 4.714 4.740 0.030 0.000 0.258 292 N C 0.701 176.340 175.510 0.215 0.000 1.236 292 N CA 0.579 53.789 53.050 0.266 0.000 0.882 292 N CB 0.445 39.034 38.487 0.170 0.000 1.066 292 N HN 0.137 nan 8.380 nan 0.000 0.465 293 R N 2.071 122.714 120.500 0.238 0.000 2.566 293 R HA 0.175 4.533 4.340 0.030 0.000 0.388 293 R C -0.465 175.960 176.300 0.208 0.000 0.989 293 R CA -0.395 55.803 56.100 0.164 0.000 1.164 293 R CB -0.082 30.253 30.300 0.058 0.000 1.459 293 R HN 0.667 nan 8.270 nan 0.000 0.553 294 N N 0.579 119.407 118.700 0.213 0.000 2.727 294 N HA -0.232 4.526 4.740 0.030 0.000 0.249 294 N C -0.914 174.735 175.510 0.232 0.000 1.048 294 N CA 1.048 54.200 53.050 0.170 0.000 0.714 294 N CB -1.137 37.421 38.487 0.118 0.000 0.959 294 N HN 0.367 nan 8.380 nan 0.000 0.544 295 W N 1.670 123.056 121.300 0.145 0.000 2.316 295 W HA 0.335 5.014 4.660 0.032 0.000 0.308 295 W C 0.136 176.813 176.519 0.264 0.000 1.106 295 W CA -0.663 56.797 57.345 0.192 0.000 1.262 295 W CB 0.628 30.218 29.460 0.216 0.000 1.233 295 W HN -0.052 nan 8.180 nan 0.000 0.447 296 R N 5.097 125.333 120.500 -0.440 0.000 2.346 296 R HA 0.235 4.593 4.340 0.030 0.000 0.311 296 R C 1.102 176.966 176.300 -0.726 0.000 0.983 296 R CA -0.331 55.513 56.100 -0.426 0.000 0.880 296 R CB 1.751 31.893 30.300 -0.263 0.000 1.100 296 R HN 0.602 nan 8.270 nan 0.000 0.453 297 V N -0.824 118.852 119.914 -0.396 0.000 2.453 297 V HA -0.023 4.114 4.120 0.030 0.000 0.247 297 V C 0.671 177.034 176.094 0.448 0.000 1.048 297 V CA 0.859 63.147 62.300 -0.021 0.000 1.049 297 V CB 0.157 32.107 31.823 0.212 0.000 0.672 297 V HN 0.617 nan 8.190 nan 0.000 0.457 298 C N 1.669 121.217 119.300 0.414 0.000 2.317 298 C HA 0.867 5.345 4.460 0.030 0.000 0.306 298 C C 1.219 176.482 174.990 0.455 0.000 1.087 298 C CA 0.047 59.405 59.018 0.568 0.000 1.529 298 C CB -0.378 27.828 27.740 0.776 0.000 1.880 298 C HN 0.650 nan 8.230 nan 0.000 0.417 299 A N 2.235 125.197 122.820 0.236 0.000 2.431 299 A HA 0.380 4.718 4.320 0.030 0.000 0.239 299 A C 0.981 178.763 177.584 0.331 0.000 1.230 299 A CA -0.095 52.125 52.037 0.306 0.000 0.928 299 A CB -0.154 18.916 19.000 0.117 0.000 1.006 299 A HN 0.984 nan 8.150 nan 0.000 0.520 300 L N -0.549 120.720 121.223 0.076 0.000 3.854 300 L HA -0.213 4.144 4.340 0.030 0.000 0.460 300 L C 0.799 177.689 176.870 0.034 0.000 1.228 300 L CA 0.374 55.166 54.840 -0.080 0.000 0.760 300 L CB -1.474 40.381 42.059 -0.341 0.000 1.597 300 L HN 0.503 nan 8.230 nan 0.000 0.852 301 L N -0.586 120.589 121.223 -0.081 0.000 2.362 301 L HA -0.144 4.214 4.340 0.030 0.000 0.219 301 L C 2.213 179.009 176.870 -0.124 0.000 1.134 301 L CA 1.323 56.108 54.840 -0.090 0.000 0.807 301 L CB -0.368 41.612 42.059 -0.132 0.000 0.927 301 L HN 0.857 nan 8.230 nan 0.000 0.447 302 S N -2.005 113.620 115.700 -0.125 0.000 2.515 302 S HA -0.104 4.384 4.470 0.030 0.000 0.231 302 S C 1.323 175.871 174.600 -0.086 0.000 0.987 302 S CA 0.369 58.508 58.200 -0.102 0.000 0.936 302 S CB -0.501 62.643 63.200 -0.092 0.000 0.766 302 S HN 0.464 nan 8.310 nan 0.000 0.528 303 C N 2.419 121.678 119.300 -0.068 0.000 3.115 303 C HA 0.358 4.835 4.460 0.030 0.000 0.277 303 C C 2.284 177.194 174.990 -0.133 0.000 1.460 303 C CA -0.096 58.906 59.018 -0.026 0.000 1.789 303 C CB -1.228 26.543 27.740 0.052 0.000 2.674 303 C HN 0.794 nan 8.230 nan 0.000 0.582 304 T N -2.217 112.093 114.554 -0.407 0.000 3.025 304 T HA -0.086 4.281 4.350 0.030 0.000 0.270 304 T C 1.380 175.902 174.700 -0.297 0.000 1.126 304 T CA 1.562 63.165 62.100 -0.828 0.000 1.105 304 T CB -0.182 68.350 68.868 -0.560 0.000 0.884 304 T HN 0.400 nan 8.240 nan 0.000 0.522 305 S N -0.228 115.403 115.700 -0.114 0.000 2.540 305 S HA 0.141 4.629 4.470 0.030 0.000 0.218 305 S C 0.473 175.097 174.600 0.039 0.000 0.977 305 S CA -0.607 57.581 58.200 -0.021 0.000 0.918 305 S CB -0.235 62.934 63.200 -0.052 0.000 0.806 305 S HN 0.652 nan 8.310 nan 0.000 0.496 306 H N 3.322 122.376 119.070 -0.026 0.000 2.897 306 H HA 0.059 4.630 4.556 0.025 0.000 0.347 306 H C 1.334 176.686 175.328 0.040 0.000 1.068 306 H CA 0.787 56.839 56.048 0.007 0.000 1.426 306 H CB 0.813 30.588 29.762 0.022 0.000 1.410 306 H HN 0.276 nan 8.280 nan 0.000 0.597 307 K N 3.228 123.665 120.400 0.062 0.000 2.057 307 K HA -0.123 4.215 4.320 0.030 0.000 0.207 307 K C 0.388 177.087 176.600 0.165 0.000 1.049 307 K CA 1.847 58.188 56.287 0.090 0.000 0.931 307 K CB 0.163 32.652 32.500 -0.018 0.000 0.714 307 K HN 0.439 nan 8.250 nan 0.000 0.440 308 D N 0.404 120.958 120.400 0.257 0.000 2.323 308 D HA -0.061 4.597 4.640 0.030 0.000 0.239 308 D C -0.403 175.851 176.300 -0.076 0.000 1.129 308 D CA -0.022 54.002 54.000 0.041 0.000 0.865 308 D CB -0.472 40.307 40.800 -0.034 0.000 0.913 308 D HN 0.246 nan 8.370 nan 0.000 0.517 309 Y N 3.074 123.304 120.300 -0.117 0.000 2.805 309 Y HA -0.033 4.533 4.550 0.026 0.000 0.331 309 Y C -1.280 174.362 175.900 -0.430 0.000 1.241 309 Y CA -1.127 56.781 58.100 -0.320 0.000 1.546 309 Y CB 0.944 39.214 38.460 -0.316 0.000 1.248 309 Y HN -0.054 nan 8.280 nan 0.000 0.559 310 P HA -0.050 nan 4.420 nan 0.000 0.235 310 P C 0.124 177.061 177.300 -0.606 0.000 1.177 310 P CA 1.019 63.601 63.100 -0.863 0.000 0.785 310 P CB 0.221 31.318 31.700 -1.005 0.000 0.885 311 F N -1.269 118.273 119.950 -0.681 0.000 2.647 311 F HA 0.225 4.773 4.527 0.035 0.000 0.300 311 F C 1.950 177.784 175.800 0.057 0.000 1.106 311 F CA -0.602 57.255 58.000 -0.238 0.000 1.313 311 F CB -1.008 37.876 39.000 -0.194 0.000 1.007 311 F HN -0.016 nan 8.300 nan 0.000 0.536 312 H N -0.432 118.830 119.070 0.319 0.000 2.436 312 H HA 0.061 4.634 4.556 0.028 0.000 0.294 312 H C 0.849 176.267 175.328 0.151 0.000 1.048 312 H CA 0.565 56.761 56.048 0.246 0.000 1.353 312 H CB 0.096 29.973 29.762 0.191 0.000 1.414 312 H HN 0.122 nan 8.280 nan 0.000 0.536 313 E N 1.477 121.805 120.200 0.213 0.000 2.398 313 E HA -0.065 4.303 4.350 0.030 0.000 0.263 313 E C 1.282 177.971 176.600 0.147 0.000 1.046 313 E CA 0.033 56.505 56.400 0.120 0.000 0.908 313 E CB 1.211 30.923 29.700 0.020 0.000 0.963 313 E HN 0.440 nan 8.360 nan 0.000 0.431 314 E N 1.931 122.213 120.200 0.136 0.000 2.114 314 E HA -0.197 4.170 4.350 0.030 0.000 0.199 314 E C 0.225 176.999 176.600 0.290 0.000 1.008 314 E CA 1.431 57.953 56.400 0.203 0.000 0.810 314 E CB 0.134 29.982 29.700 0.247 0.000 0.739 314 E HN 0.399 nan 8.360 nan 0.000 0.456 315 F N 0.000 119.991 119.950 0.068 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.029 58.000 0.048 0.000 1.383 315 F CB 0.000 38.964 39.000 -0.059 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574