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 2nvd_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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 S N 1.175 116.855 115.700 -0.033 0.000 2.575 2 S HA 0.262 4.753 4.470 0.035 0.000 0.215 2 S C 0.669 175.278 174.600 0.014 0.000 0.966 2 S CA 0.150 58.343 58.200 -0.012 0.000 0.911 2 S CB -0.055 63.015 63.200 -0.216 0.000 0.780 2 S HN 0.712 nan 8.310 nan 0.000 0.514 3 R N -0.120 120.370 120.500 -0.017 0.000 2.837 3 R HA 0.643 5.004 4.340 0.035 0.000 0.271 3 R C -1.510 174.757 176.300 -0.054 0.000 0.993 3 R CA -0.782 55.291 56.100 -0.046 0.000 0.931 3 R CB 1.789 32.056 30.300 -0.055 0.000 1.206 3 R HN 0.276 nan 8.270 nan 0.000 0.474 4 I N 1.874 122.393 120.570 -0.085 0.000 2.474 4 I HA 0.258 4.449 4.170 0.035 0.000 0.294 4 I C -1.016 175.052 176.117 -0.081 0.000 1.005 4 I CA -1.289 59.965 61.300 -0.078 0.000 1.113 4 I CB 1.671 39.620 38.000 -0.083 0.000 1.289 4 I HN 0.408 nan 8.210 nan 0.000 0.436 5 L N 8.144 129.334 121.223 -0.054 0.000 2.313 5 L HA 0.389 4.750 4.340 0.035 0.000 0.282 5 L C -0.808 176.041 176.870 -0.035 0.000 1.092 5 L CA 0.279 55.097 54.840 -0.037 0.000 0.831 5 L CB 0.479 42.522 42.059 -0.026 0.000 1.159 5 L HN 0.484 nan 8.230 nan 0.000 0.442 6 L N 4.602 125.813 121.223 -0.021 0.000 2.456 6 L HA 0.291 4.651 4.340 0.035 0.000 0.257 6 L C 1.425 178.298 176.870 0.005 0.000 1.162 6 L CA -0.191 54.647 54.840 -0.004 0.000 0.808 6 L CB 0.556 42.633 42.059 0.030 0.000 1.136 6 L HN 0.786 nan 8.230 nan 0.000 0.466 7 N N 0.111 118.817 118.700 0.010 0.000 2.521 7 N HA -0.126 4.634 4.740 0.035 0.000 0.188 7 N C 0.554 176.082 175.510 0.031 0.000 1.146 7 N CA 0.247 53.307 53.050 0.016 0.000 0.893 7 N CB -0.130 38.364 38.487 0.012 0.000 0.975 7 N HN 0.679 nan 8.380 nan 0.000 0.451 8 N N -0.030 118.687 118.700 0.028 0.000 2.230 8 N HA 0.100 4.861 4.740 0.035 0.000 0.202 8 N C 1.135 176.649 175.510 0.007 0.000 1.119 8 N CA 0.555 53.614 53.050 0.015 0.000 0.851 8 N CB 0.300 38.780 38.487 -0.012 0.000 0.990 8 N HN 0.334 nan 8.380 nan 0.000 0.497 9 G N -0.685 108.123 108.800 0.013 0.000 2.199 9 G HA2 -0.217 3.764 3.960 0.035 0.000 0.254 9 G HA3 -0.217 3.764 3.960 0.035 0.000 0.254 9 G C 0.297 175.207 174.900 0.017 0.000 0.982 9 G CA 0.255 45.360 45.100 0.009 0.000 0.632 9 G HN 0.822 nan 8.290 nan 0.000 0.529 10 A N 0.010 122.853 122.820 0.038 0.000 2.287 10 A HA 0.685 5.026 4.320 0.035 0.000 0.273 10 A C 0.365 177.987 177.584 0.064 0.000 1.091 10 A CA -0.039 52.043 52.037 0.076 0.000 0.817 10 A CB 0.564 19.654 19.000 0.150 0.000 1.069 10 A HN 0.167 nan 8.150 nan 0.000 0.492 11 K N 1.338 121.778 120.400 0.068 0.000 2.265 11 K HA 0.359 4.700 4.320 0.035 0.000 0.267 11 K C -0.960 175.581 176.600 -0.098 0.000 0.994 11 K CA 0.008 56.289 56.287 -0.009 0.000 0.860 11 K CB 1.531 34.031 32.500 0.001 0.000 1.099 11 K HN 0.809 nan 8.250 nan 0.000 0.448 12 M N 4.814 124.225 119.600 -0.314 0.000 2.205 12 M HA 0.328 4.829 4.480 0.035 0.000 0.344 12 M C -2.479 173.540 176.300 -0.468 0.000 1.085 12 M CA -1.820 52.987 55.300 -0.821 0.000 1.001 12 M CB 1.681 33.700 32.600 -0.969 0.000 1.626 12 M HN 0.084 nan 8.290 nan 0.000 0.442 13 P HA 0.051 nan 4.420 nan 0.000 0.267 13 P C 0.463 177.788 177.300 0.042 0.000 1.205 13 P CA 0.040 63.110 63.100 -0.050 0.000 0.765 13 P CB 0.149 31.916 31.700 0.112 0.000 0.828 14 I N 0.749 121.355 120.570 0.060 0.000 3.176 14 I HA 0.074 4.264 4.170 0.035 0.000 0.275 14 I C 0.185 176.357 176.117 0.091 0.000 1.298 14 I CA 0.873 62.205 61.300 0.054 0.000 1.445 14 I CB -0.140 37.866 38.000 0.011 0.000 1.075 14 I HN 0.098 nan 8.210 nan 0.000 0.482 15 L N 2.050 123.366 121.223 0.156 0.000 2.333 15 L HA 0.868 5.229 4.340 0.035 0.000 0.280 15 L C -0.064 176.904 176.870 0.164 0.000 1.004 15 L CA -0.212 54.690 54.840 0.102 0.000 0.820 15 L CB 1.359 43.427 42.059 0.015 0.000 1.247 15 L HN 0.135 nan 8.230 nan 0.000 0.416 16 G N 3.636 112.426 108.800 -0.017 0.000 2.658 16 G HA2 0.548 4.528 3.960 0.035 0.000 0.292 16 G HA3 0.548 4.528 3.960 0.035 0.000 0.292 16 G C -1.992 172.982 174.900 0.123 0.000 1.320 16 G CA -0.784 44.193 45.100 -0.206 0.000 0.933 16 G HN 0.605 nan 8.290 nan 0.000 0.476 17 L N 1.354 122.650 121.223 0.122 0.000 2.264 17 L HA 0.707 5.068 4.340 0.035 0.000 0.289 17 L C 0.792 177.673 176.870 0.018 0.000 1.044 17 L CA -0.211 54.649 54.840 0.033 0.000 0.807 17 L CB 0.837 42.773 42.059 -0.204 0.000 1.192 17 L HN 0.643 nan 8.230 nan 0.000 0.425 18 G N 1.935 110.766 108.800 0.050 0.000 2.507 18 G HA2 0.441 4.422 3.960 0.035 0.000 0.271 18 G HA3 0.441 4.422 3.960 0.035 0.000 0.271 18 G C 0.316 175.260 174.900 0.072 0.000 1.189 18 G CA 0.281 45.432 45.100 0.086 0.000 0.859 18 G HN 0.786 nan 8.290 nan 0.000 0.542 19 T N -3.185 111.436 114.554 0.112 0.000 3.192 19 T HA 0.075 4.446 4.350 0.035 0.000 0.295 19 T C -0.034 174.603 174.700 -0.104 0.000 0.947 19 T CA -0.549 61.591 62.100 0.067 0.000 0.916 19 T CB -0.299 68.668 68.868 0.166 0.000 1.169 19 T HN 0.463 nan 8.240 nan 0.000 0.540 20 W N 3.498 124.462 121.300 -0.560 0.000 2.251 20 W HA 0.420 5.101 4.660 0.035 0.000 0.327 20 W C 0.613 176.900 176.519 -0.386 0.000 1.361 20 W CA -0.112 56.666 57.345 -0.945 0.000 1.234 20 W CB 0.369 29.310 29.460 -0.865 0.000 1.212 20 W HN 0.185 nan 8.180 nan 0.000 0.557 21 K N 2.856 122.642 120.400 -1.023 0.000 3.130 21 K HA -0.214 4.127 4.320 0.035 0.000 0.282 21 K C -0.195 176.166 176.600 -0.399 0.000 1.145 21 K CA 1.063 56.844 56.287 -0.842 0.000 0.831 21 K CB -1.641 30.113 32.500 -1.244 0.000 1.226 21 K HN 0.489 nan 8.250 nan 0.000 0.478 22 S N 1.879 117.422 115.700 -0.262 0.000 2.422 22 S HA 0.241 4.732 4.470 0.035 0.000 0.283 22 S C -2.206 172.322 174.600 -0.120 0.000 1.163 22 S CA -0.919 57.196 58.200 -0.142 0.000 1.054 22 S CB 1.055 64.208 63.200 -0.078 0.000 0.967 22 S HN 0.050 nan 8.310 nan 0.000 0.499 23 P HA 0.119 nan 4.420 nan 0.000 0.268 23 P C -1.756 175.513 177.300 -0.052 0.000 1.205 23 P CA -1.322 61.727 63.100 -0.086 0.000 0.771 23 P CB 0.174 31.829 31.700 -0.076 0.000 0.858 24 P HA -0.137 nan 4.420 nan 0.000 0.218 24 P C 1.274 178.563 177.300 -0.018 0.000 1.148 24 P CA 1.719 64.808 63.100 -0.018 0.000 0.822 24 P CB -0.351 31.343 31.700 -0.009 0.000 0.784 25 G N -0.808 107.978 108.800 -0.023 0.000 2.920 25 G HA2 -0.097 3.883 3.960 0.035 0.000 0.208 25 G HA3 -0.097 3.883 3.960 0.035 0.000 0.208 25 G C 1.311 176.197 174.900 -0.022 0.000 1.159 25 G CA 0.129 45.218 45.100 -0.019 0.000 0.784 25 G HN 0.330 nan 8.290 nan 0.000 0.535 26 Q N -1.124 118.659 119.800 -0.028 0.000 2.245 26 Q HA 0.216 4.577 4.340 0.035 0.000 0.250 26 Q C 2.099 178.081 176.000 -0.031 0.000 0.830 26 Q CA -0.140 55.645 55.803 -0.030 0.000 0.950 26 Q CB 0.785 29.501 28.738 -0.037 0.000 1.124 26 Q HN 0.254 nan 8.270 nan 0.000 0.502 27 V N 0.540 120.437 119.914 -0.029 0.000 2.719 27 V HA -0.164 3.977 4.120 0.035 0.000 0.252 27 V C 1.772 177.852 176.094 -0.023 0.000 1.065 27 V CA 1.994 64.277 62.300 -0.027 0.000 1.086 27 V CB -0.034 31.779 31.823 -0.015 0.000 0.700 27 V HN 0.375 nan 8.190 nan 0.000 0.467 28 T N -0.059 114.485 114.554 -0.018 0.000 2.674 28 T HA -0.228 4.142 4.350 0.035 0.000 0.265 28 T C 1.766 176.452 174.700 -0.025 0.000 1.039 28 T CA 1.992 64.082 62.100 -0.017 0.000 1.150 28 T CB -0.245 68.616 68.868 -0.012 0.000 0.864 28 T HN 0.691 nan 8.240 nan 0.000 0.427 29 E N 0.920 121.105 120.200 -0.025 0.000 2.085 29 E HA -0.160 4.211 4.350 0.035 0.000 0.194 29 E C 2.386 178.960 176.600 -0.042 0.000 0.994 29 E CA 1.071 57.454 56.400 -0.029 0.000 0.801 29 E CB -0.221 29.465 29.700 -0.024 0.000 0.743 29 E HN 0.463 nan 8.360 nan 0.000 0.453 30 A N 0.555 123.345 122.820 -0.049 0.000 1.883 30 A HA -0.156 4.184 4.320 0.035 0.000 0.217 30 A C 2.410 179.931 177.584 -0.105 0.000 1.186 30 A CA 1.642 53.634 52.037 -0.074 0.000 0.624 30 A CB -0.703 18.254 19.000 -0.071 0.000 0.822 30 A HN 0.239 nan 8.150 nan 0.000 0.444 31 V N -0.004 119.861 119.914 -0.081 0.000 2.427 31 V HA -0.242 3.899 4.120 0.035 0.000 0.248 31 V C 2.416 178.466 176.094 -0.072 0.000 1.051 31 V CA 2.236 64.485 62.300 -0.085 0.000 1.048 31 V CB -0.670 31.128 31.823 -0.043 0.000 0.666 31 V HN 0.539 nan 8.190 nan 0.000 0.456 32 K N -0.176 120.193 120.400 -0.051 0.000 2.032 32 K HA -0.155 4.186 4.320 0.035 0.000 0.209 32 K C 2.098 178.670 176.600 -0.047 0.000 1.048 32 K CA 1.563 57.826 56.287 -0.039 0.000 0.927 32 K CB -0.481 32.002 32.500 -0.028 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 V N 1.396 121.277 119.914 -0.056 0.000 2.343 33 V HA -0.276 3.864 4.120 0.035 0.000 0.247 33 V C 2.363 178.412 176.094 -0.074 0.000 1.051 33 V CA 2.047 64.315 62.300 -0.053 0.000 1.036 33 V CB -0.715 31.080 31.823 -0.046 0.000 0.654 33 V HN 0.392 nan 8.190 nan 0.000 0.451 34 A N -0.053 122.675 122.820 -0.154 0.000 1.883 34 A HA -0.218 4.123 4.320 0.035 0.000 0.217 34 A C 2.176 179.728 177.584 -0.052 0.000 1.186 34 A CA 2.165 54.045 52.037 -0.262 0.000 0.624 34 A CB -0.590 18.030 19.000 -0.633 0.000 0.822 34 A HN 0.518 nan 8.150 nan 0.000 0.444 35 I N -0.192 120.349 120.570 -0.049 0.000 2.226 35 I HA -0.226 3.965 4.170 0.035 0.000 0.245 35 I C 1.722 177.820 176.117 -0.030 0.000 1.100 35 I CA 1.410 62.705 61.300 -0.008 0.000 1.374 35 I CB -0.468 37.531 38.000 -0.003 0.000 1.057 35 I HN 0.243 nan 8.210 nan 0.000 0.413 36 D N 0.419 120.798 120.400 -0.034 0.000 2.178 36 D HA -0.129 4.532 4.640 0.035 0.000 0.201 36 D C 2.072 178.340 176.300 -0.052 0.000 0.980 36 D CA 1.486 55.466 54.000 -0.033 0.000 0.842 36 D CB -0.099 40.688 40.800 -0.022 0.000 0.948 36 D HN 0.377 nan 8.370 nan 0.000 0.472 37 V N -3.836 116.033 119.914 -0.075 0.000 3.649 37 V HA 0.551 4.692 4.120 0.035 0.000 0.275 37 V C 1.359 177.206 176.094 -0.412 0.000 1.281 37 V CA 0.860 63.081 62.300 -0.131 0.000 1.143 37 V CB 0.438 32.235 31.823 -0.043 0.000 0.892 37 V HN 0.217 nan 8.190 nan 0.000 0.441 38 G N -1.263 107.284 108.800 -0.423 0.000 2.367 38 G HA2 -0.174 3.807 3.960 0.035 0.000 0.181 38 G HA3 -0.174 3.807 3.960 0.035 0.000 0.181 38 G C -0.247 174.321 174.900 -0.552 0.000 1.000 38 G CA -0.147 44.588 45.100 -0.609 0.000 0.693 38 G HN 0.462 nan 8.290 nan 0.000 0.480 39 Y N 1.253 121.207 120.300 -0.575 0.000 2.497 39 Y HA 0.542 5.112 4.550 0.034 0.000 0.334 39 Y C 1.737 177.657 175.900 0.033 0.000 1.199 39 Y CA 0.128 58.174 58.100 -0.090 0.000 1.425 39 Y CB 0.664 39.115 38.460 -0.015 0.000 1.291 39 Y HN -0.005 nan 8.280 nan 0.000 0.562 40 R N 0.802 121.488 120.500 0.310 0.000 2.531 40 R HA 0.069 4.430 4.340 0.035 0.000 0.316 40 R C -0.644 175.867 176.300 0.350 0.000 0.955 40 R CA -0.070 56.184 56.100 0.257 0.000 1.120 40 R CB 0.108 30.530 30.300 0.203 0.000 1.361 40 R HN 0.777 nan 8.270 nan 0.000 0.534 41 H N 0.701 119.937 119.070 0.276 0.000 2.547 41 H HA 0.424 5.000 4.556 0.034 0.000 0.342 41 H C -0.967 174.519 175.328 0.263 0.000 1.048 41 H CA -0.674 55.547 56.048 0.287 0.000 1.204 41 H CB 1.191 31.093 29.762 0.234 0.000 1.493 41 H HN -0.196 nan 8.280 nan 0.000 0.511 42 I N 4.400 125.232 120.570 0.437 0.000 2.436 42 I HA 0.110 4.301 4.170 0.035 0.000 0.289 42 I C -0.388 175.905 176.117 0.293 0.000 1.010 42 I CA -0.613 60.826 61.300 0.233 0.000 1.098 42 I CB 1.433 39.520 38.000 0.145 0.000 1.266 42 I HN 0.738 nan 8.210 nan 0.000 0.434 43 D N 5.150 125.665 120.400 0.191 0.000 2.274 43 D HA 0.539 5.200 4.640 0.035 0.000 0.239 43 D C -0.855 175.586 176.300 0.235 0.000 1.104 43 D CA 0.123 54.260 54.000 0.229 0.000 0.840 43 D CB 0.961 41.875 40.800 0.191 0.000 1.100 43 D HN 0.521 nan 8.370 nan 0.000 0.477 44 C N 2.806 122.214 119.300 0.180 0.000 2.913 44 C HA 1.042 5.523 4.460 0.035 0.000 0.322 44 C C -0.437 174.477 174.990 -0.127 0.000 1.292 44 C CA -0.613 58.486 59.018 0.136 0.000 1.649 44 C CB 1.003 28.800 27.740 0.095 0.000 2.139 44 C HN 0.799 nan 8.230 nan 0.000 0.475 45 A N -0.742 121.845 122.820 -0.388 0.000 2.577 45 A HA 0.577 4.917 4.320 0.035 0.000 0.297 45 A C -0.076 177.334 177.584 -0.290 0.000 1.060 45 A CA -0.260 51.462 52.037 -0.524 0.000 0.697 45 A CB 0.199 18.545 19.000 -1.089 0.000 1.281 45 A HN 1.086 nan 8.150 nan 0.000 0.402 46 H N 1.591 120.573 119.070 -0.148 0.000 2.387 46 H HA -0.118 4.459 4.556 0.035 0.000 0.299 46 H C 1.583 176.798 175.328 -0.187 0.000 1.099 46 H CA 3.106 59.105 56.048 -0.082 0.000 1.315 46 H CB 0.314 30.063 29.762 -0.022 0.000 1.380 46 H HN 0.480 nan 8.280 nan 0.000 0.513 47 V N 0.206 119.835 119.914 -0.474 0.000 2.913 47 V HA -0.202 3.938 4.120 0.035 0.000 0.260 47 V C 1.225 177.190 176.094 -0.216 0.000 1.098 47 V CA 1.303 63.085 62.300 -0.863 0.000 1.121 47 V CB -0.792 30.246 31.823 -1.309 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.176 120.423 120.300 -0.087 0.000 2.516 48 Y HA 0.106 4.677 4.550 0.036 0.000 0.291 48 Y C 1.802 177.684 175.900 -0.030 0.000 1.131 48 Y CA -0.133 57.978 58.100 0.018 0.000 1.281 48 Y CB -0.859 37.660 38.460 0.099 0.000 1.013 48 Y HN 0.455 nan 8.280 nan 0.000 0.554 49 Q N 0.082 119.924 119.800 0.069 0.000 2.503 49 Q HA -0.284 4.077 4.340 0.035 0.000 0.267 49 Q C 0.146 176.179 176.000 0.056 0.000 1.030 49 Q CA 0.989 56.816 55.803 0.040 0.000 1.041 49 Q CB -2.289 26.492 28.738 0.072 0.000 1.406 49 Q HN 0.889 nan 8.270 nan 0.000 0.524 50 N N -2.346 116.403 118.700 0.083 0.000 2.167 50 N HA 0.121 4.882 4.740 0.035 0.000 0.234 50 N C 0.562 176.117 175.510 0.074 0.000 1.312 50 N CA -0.378 52.714 53.050 0.070 0.000 0.861 50 N CB 0.489 39.014 38.487 0.063 0.000 1.217 50 N HN 0.114 nan 8.380 nan 0.000 0.504 51 E N 1.119 121.368 120.200 0.081 0.000 2.150 51 E HA -0.168 4.203 4.350 0.035 0.000 0.193 51 E C 1.189 177.820 176.600 0.052 0.000 0.985 51 E CA 0.805 57.249 56.400 0.073 0.000 0.814 51 E CB -0.033 29.717 29.700 0.083 0.000 0.752 51 E HN 0.345 nan 8.360 nan 0.000 0.466 52 N N 1.298 120.028 118.700 0.051 0.000 2.120 52 N HA -0.189 4.572 4.740 0.035 0.000 0.188 52 N C 1.450 176.973 175.510 0.023 0.000 1.024 52 N CA 1.399 54.470 53.050 0.034 0.000 0.852 52 N CB 0.091 38.600 38.487 0.036 0.000 1.003 52 N HN 0.051 nan 8.380 nan 0.000 0.424 53 E N -0.685 119.529 120.200 0.024 0.000 2.107 53 E HA -0.023 4.347 4.350 0.035 0.000 0.191 53 E C 2.046 178.654 176.600 0.012 0.000 0.982 53 E CA 0.526 56.934 56.400 0.014 0.000 0.809 53 E CB -0.158 29.549 29.700 0.012 0.000 0.756 53 E HN 0.109 nan 8.360 nan 0.000 0.459 54 V N 0.557 120.485 119.914 0.023 0.000 2.287 54 V HA -0.233 3.907 4.120 0.035 0.000 0.248 54 V C 2.253 178.353 176.094 0.009 0.000 1.053 54 V CA 2.084 64.397 62.300 0.022 0.000 1.027 54 V CB -1.071 30.778 31.823 0.044 0.000 0.646 54 V HN 0.454 nan 8.190 nan 0.000 0.447 55 G N -0.498 108.307 108.800 0.008 0.000 2.432 55 G HA2 -0.186 3.795 3.960 0.035 0.000 0.219 55 G HA3 -0.186 3.795 3.960 0.035 0.000 0.219 55 G C 1.657 176.551 174.900 -0.009 0.000 1.135 55 G CA 1.096 46.192 45.100 -0.006 0.000 0.767 55 G HN 0.387 nan 8.290 nan 0.000 0.550 56 V N 1.462 121.374 119.914 -0.004 0.000 2.343 56 V HA -0.163 3.978 4.120 0.035 0.000 0.247 56 V C 3.301 179.389 176.094 -0.009 0.000 1.051 56 V CA 2.051 64.348 62.300 -0.006 0.000 1.036 56 V CB -0.785 31.036 31.823 -0.003 0.000 0.654 56 V HN 0.480 nan 8.190 nan 0.000 0.451 57 A N -0.092 122.722 122.820 -0.009 0.000 1.873 57 A HA -0.161 4.180 4.320 0.035 0.000 0.215 57 A C 2.174 179.751 177.584 -0.013 0.000 1.186 57 A CA 1.883 53.913 52.037 -0.012 0.000 0.616 57 A CB -0.528 18.463 19.000 -0.016 0.000 0.823 57 A HN 0.493 nan 8.150 nan 0.000 0.442 58 I N -0.720 119.842 120.570 -0.012 0.000 2.163 58 I HA -0.310 3.881 4.170 0.035 0.000 0.243 58 I C 2.796 178.901 176.117 -0.019 0.000 1.085 58 I CA 1.938 63.229 61.300 -0.015 0.000 1.347 58 I CB -0.312 37.675 38.000 -0.022 0.000 1.044 58 I HN 0.426 nan 8.210 nan 0.000 0.408 59 Q N 1.266 121.054 119.800 -0.020 0.000 2.084 59 Q HA -0.223 4.138 4.340 0.035 0.000 0.202 59 Q C 1.963 177.954 176.000 -0.014 0.000 0.978 59 Q CA 1.743 57.534 55.803 -0.020 0.000 0.844 59 Q CB -0.149 28.577 28.738 -0.019 0.000 0.898 59 Q HN 0.449 nan 8.270 nan 0.000 0.426 60 E N -0.334 119.859 120.200 -0.012 0.000 2.085 60 E HA -0.187 4.184 4.350 0.035 0.000 0.194 60 E C 1.861 178.456 176.600 -0.009 0.000 0.994 60 E CA 1.155 57.549 56.400 -0.010 0.000 0.801 60 E CB 0.018 29.713 29.700 -0.009 0.000 0.743 60 E HN 0.225 nan 8.360 nan 0.000 0.453 61 K N 0.553 120.948 120.400 -0.009 0.000 2.217 61 K HA -0.034 4.307 4.320 0.035 0.000 0.202 61 K C 2.239 178.836 176.600 -0.005 0.000 1.051 61 K CA 0.444 56.727 56.287 -0.007 0.000 0.952 61 K CB -0.179 32.317 32.500 -0.006 0.000 0.736 61 K HN 0.193 nan 8.250 nan 0.000 0.453 62 L N 0.595 121.814 121.223 -0.007 0.000 2.017 62 L HA -0.134 4.226 4.340 0.035 0.000 0.208 62 L C 2.831 179.698 176.870 -0.005 0.000 1.073 62 L CA 1.331 56.167 54.840 -0.007 0.000 0.745 62 L CB -0.455 41.595 42.059 -0.014 0.000 0.894 62 L HN 0.177 nan 8.230 nan 0.000 0.432 63 R N 0.729 121.225 120.500 -0.007 0.000 2.096 63 R HA -0.192 4.169 4.340 0.035 0.000 0.235 63 R C 1.888 178.186 176.300 -0.003 0.000 1.127 63 R CA 1.646 57.743 56.100 -0.005 0.000 0.968 63 R CB -0.130 30.166 30.300 -0.006 0.000 0.861 63 R HN 0.419 nan 8.270 nan 0.000 0.440 64 E N 0.405 120.603 120.200 -0.004 0.000 2.418 64 E HA -0.112 4.259 4.350 0.035 0.000 0.197 64 E C -0.105 176.495 176.600 -0.001 0.000 1.026 64 E CA 0.293 56.691 56.400 -0.003 0.000 0.862 64 E CB 0.205 29.903 29.700 -0.004 0.000 0.799 64 E HN 0.339 nan 8.360 nan 0.000 0.518 65 Q N -1.098 118.702 119.800 -0.000 0.000 2.481 65 Q HA -0.216 4.145 4.340 0.035 0.000 0.272 65 Q C 0.947 176.949 176.000 0.003 0.000 1.157 65 Q CA 0.281 56.086 55.803 0.002 0.000 0.935 65 Q CB -1.978 26.761 28.738 0.002 0.000 1.338 65 Q HN 0.217 nan 8.270 nan 0.000 0.494 66 V N -0.907 119.008 119.914 0.002 0.000 2.548 66 V HA -0.091 4.049 4.120 0.035 0.000 0.249 66 V C 1.088 177.186 176.094 0.006 0.000 1.055 66 V CA 1.751 64.052 62.300 0.002 0.000 1.065 66 V CB 0.264 32.086 31.823 -0.002 0.000 0.681 66 V HN 0.424 nan 8.190 nan 0.000 0.462 67 V N -3.233 116.686 119.914 0.009 0.000 3.147 67 V HA 0.571 4.712 4.120 0.035 0.000 0.306 67 V C -0.980 175.123 176.094 0.016 0.000 1.209 67 V CA -1.459 60.850 62.300 0.016 0.000 1.023 67 V CB 2.119 33.956 31.823 0.023 0.000 1.059 67 V HN 0.143 nan 8.190 nan 0.000 0.435 68 K N 1.031 121.445 120.400 0.023 0.000 2.110 68 K HA 0.515 4.856 4.320 0.035 0.000 0.263 68 K C 0.680 177.297 176.600 0.030 0.000 0.975 68 K CA -0.843 55.459 56.287 0.024 0.000 0.895 68 K CB 1.915 34.432 32.500 0.029 0.000 1.060 68 K HN 0.758 nan 8.250 nan 0.000 0.448 69 R N 2.112 122.628 120.500 0.026 0.000 2.105 69 R HA -0.189 4.171 4.340 0.035 0.000 0.239 69 R C 0.966 177.306 176.300 0.067 0.000 1.135 69 R CA 1.904 58.016 56.100 0.020 0.000 0.967 69 R CB -0.196 30.113 30.300 0.014 0.000 0.861 69 R HN 0.685 nan 8.270 nan 0.000 0.442 70 E N 0.221 120.476 120.200 0.092 0.000 2.209 70 E HA -0.188 4.183 4.350 0.035 0.000 0.196 70 E C 1.620 178.281 176.600 0.101 0.000 0.993 70 E CA 1.788 58.253 56.400 0.107 0.000 0.819 70 E CB -0.035 29.707 29.700 0.070 0.000 0.745 70 E HN 0.573 nan 8.360 nan 0.000 0.477 71 E N -0.190 120.059 120.200 0.083 0.000 2.318 71 E HA 0.043 4.414 4.350 0.035 0.000 0.193 71 E C 0.133 176.805 176.600 0.121 0.000 0.998 71 E CA -0.047 56.407 56.400 0.090 0.000 0.859 71 E CB 0.235 29.974 29.700 0.066 0.000 0.812 71 E HN 0.203 nan 8.360 nan 0.000 0.492 72 L N 0.721 122.007 121.223 0.105 0.000 2.418 72 L HA 0.256 4.617 4.340 0.035 0.000 0.265 72 L C -0.424 176.542 176.870 0.159 0.000 1.143 72 L CA -0.403 54.509 54.840 0.121 0.000 0.809 72 L CB 0.550 42.638 42.059 0.047 0.000 1.124 72 L HN -0.018 nan 8.230 nan 0.000 0.456 73 F N 3.699 123.681 119.950 0.055 0.000 2.646 73 F HA 0.453 5.000 4.527 0.034 0.000 0.364 73 F C -0.591 175.230 175.800 0.035 0.000 1.137 73 F CA -0.625 57.384 58.000 0.015 0.000 1.085 73 F CB 0.661 39.630 39.000 -0.050 0.000 1.331 73 F HN 0.079 nan 8.300 nan 0.000 0.472 74 I N 6.399 126.879 120.570 -0.149 0.000 2.354 74 I HA 0.423 4.614 4.170 0.035 0.000 0.292 74 I C -0.468 175.617 176.117 -0.054 0.000 0.989 74 I CA -0.941 60.346 61.300 -0.023 0.000 1.188 74 I CB 1.311 39.255 38.000 -0.094 0.000 1.342 74 I HN 0.099 nan 8.210 nan 0.000 0.457 75 V N 5.189 125.174 119.914 0.118 0.000 2.555 75 V HA 0.636 4.777 4.120 0.035 0.000 0.302 75 V C 0.136 176.301 176.094 0.118 0.000 1.038 75 V CA -0.342 62.038 62.300 0.132 0.000 0.887 75 V CB 1.917 33.894 31.823 0.257 0.000 0.991 75 V HN 0.900 nan 8.190 nan 0.000 0.434 76 S N 3.567 119.349 115.700 0.137 0.000 2.732 76 S HA 0.778 5.268 4.470 0.035 0.000 0.293 76 S C -1.414 173.224 174.600 0.064 0.000 1.159 76 S CA -0.818 57.460 58.200 0.130 0.000 0.847 76 S CB 2.023 65.331 63.200 0.180 0.000 1.169 76 S HN 0.717 nan 8.310 nan 0.000 0.501 77 K N 1.106 121.471 120.400 -0.059 0.000 2.498 77 K HA 0.447 4.788 4.320 0.035 0.000 0.254 77 K C -1.683 174.809 176.600 -0.180 0.000 0.933 77 K CA -0.779 55.329 56.287 -0.300 0.000 0.806 77 K CB 1.986 34.250 32.500 -0.394 0.000 1.301 77 K HN 0.432 nan 8.250 nan 0.000 0.432 78 L N 3.501 124.474 121.223 -0.416 0.000 2.361 78 L HA 0.223 4.583 4.340 0.035 0.000 0.278 78 L C -0.258 176.762 176.870 0.250 0.000 1.113 78 L CA -0.025 54.767 54.840 -0.080 0.000 0.849 78 L CB 0.222 42.146 42.059 -0.226 0.000 1.155 78 L HN 0.639 nan 8.230 nan 0.000 0.452 79 W N 5.784 127.224 121.300 0.232 0.000 2.129 79 W HA 0.088 4.775 4.660 0.045 0.000 0.349 79 W C 0.856 177.475 176.519 0.167 0.000 1.279 79 W CA -0.882 56.584 57.345 0.203 0.000 1.306 79 W CB 1.276 30.837 29.460 0.168 0.000 1.140 79 W HN 0.662 nan 8.180 nan 0.000 0.613 80 C N 1.311 119.670 119.300 -1.568 0.000 2.411 80 C HA -0.214 4.267 4.460 0.035 0.000 0.279 80 C C 2.445 176.877 174.990 -0.929 0.000 1.288 80 C CA 1.941 59.984 59.018 -1.625 0.000 1.764 80 C CB -1.779 24.193 27.740 -2.947 0.000 1.974 80 C HN 0.729 nan 8.230 nan 0.000 0.498 81 T N -3.380 110.858 114.554 -0.527 0.000 3.194 81 T HA 0.055 4.425 4.350 0.035 0.000 0.251 81 T C 0.427 174.888 174.700 -0.398 0.000 1.132 81 T CA 0.547 62.463 62.100 -0.307 0.000 1.028 81 T CB -0.549 68.219 68.868 -0.167 0.000 0.976 81 T HN 0.631 nan 8.240 nan 0.000 0.535 82 Y N -0.465 119.894 120.300 0.099 0.000 2.716 82 Y HA 0.416 4.986 4.550 0.033 0.000 0.260 82 Y C 1.655 177.664 175.900 0.182 0.000 1.141 82 Y CA -1.325 56.864 58.100 0.148 0.000 1.168 82 Y CB -0.373 38.183 38.460 0.160 0.000 1.189 82 Y HN 0.407 nan 8.280 nan 0.000 0.549 83 H N -0.338 118.765 119.070 0.055 0.000 2.524 83 H HA -0.012 4.557 4.556 0.022 0.000 0.282 83 H C 0.284 175.653 175.328 0.068 0.000 1.016 83 H CA 0.133 56.209 56.048 0.046 0.000 1.270 83 H CB 0.492 30.248 29.762 -0.010 0.000 1.394 83 H HN 0.309 nan 8.280 nan 0.000 0.568 84 E N 1.136 121.448 120.200 0.186 0.000 2.442 84 E HA -0.049 4.322 4.350 0.035 0.000 0.262 84 E C 1.021 177.687 176.600 0.111 0.000 1.004 84 E CA 0.084 56.560 56.400 0.127 0.000 0.928 84 E CB 0.739 30.500 29.700 0.102 0.000 0.937 84 E HN 0.209 nan 8.360 nan 0.000 0.446 85 K N 1.661 122.111 120.400 0.083 0.000 2.103 85 K HA -0.146 4.195 4.320 0.035 0.000 0.207 85 K C 1.680 178.316 176.600 0.060 0.000 1.048 85 K CA 1.358 57.682 56.287 0.062 0.000 0.930 85 K CB -0.072 32.457 32.500 0.049 0.000 0.716 85 K HN 0.653 nan 8.250 nan 0.000 0.444 86 G N 0.271 109.110 108.800 0.065 0.000 2.920 86 G HA2 -0.040 3.941 3.960 0.035 0.000 0.208 86 G HA3 -0.040 3.941 3.960 0.035 0.000 0.208 86 G C 1.147 176.095 174.900 0.079 0.000 1.159 86 G CA 0.026 45.162 45.100 0.059 0.000 0.784 86 G HN 0.103 nan 8.290 nan 0.000 0.535 87 L N -0.146 121.145 121.223 0.114 0.000 2.638 87 L HA 0.155 4.515 4.340 0.035 0.000 0.232 87 L C 2.421 179.381 176.870 0.150 0.000 1.099 87 L CA -0.136 54.804 54.840 0.167 0.000 0.883 87 L CB 0.352 42.572 42.059 0.267 0.000 1.136 87 L HN 0.005 nan 8.230 nan 0.000 0.492 88 V N 0.565 120.547 119.914 0.113 0.000 2.307 88 V HA -0.291 3.850 4.120 0.035 0.000 0.245 88 V C 2.571 178.687 176.094 0.036 0.000 1.045 88 V CA 1.907 64.264 62.300 0.095 0.000 1.024 88 V CB -0.394 31.472 31.823 0.072 0.000 0.651 88 V HN 0.423 nan 8.190 nan 0.000 0.449 89 K N 0.222 120.625 120.400 0.005 0.000 2.057 89 K HA -0.155 4.186 4.320 0.035 0.000 0.207 89 K C 2.176 178.735 176.600 -0.068 0.000 1.049 89 K CA 1.663 57.924 56.287 -0.042 0.000 0.931 89 K CB -0.636 31.842 32.500 -0.036 0.000 0.714 89 K HN 0.490 nan 8.250 nan 0.000 0.440 90 G N 0.385 109.160 108.800 -0.041 0.000 2.440 90 G HA2 -0.278 3.703 3.960 0.035 0.000 0.218 90 G HA3 -0.278 3.703 3.960 0.035 0.000 0.218 90 G C 1.552 176.366 174.900 -0.145 0.000 1.154 90 G CA 0.989 46.053 45.100 -0.060 0.000 0.767 90 G HN 0.449 nan 8.290 nan 0.000 0.552 91 A N -0.214 122.487 122.820 -0.198 0.000 1.898 91 A HA -0.092 4.249 4.320 0.035 0.000 0.216 91 A C 2.577 180.000 177.584 -0.268 0.000 1.181 91 A CA 1.770 53.560 52.037 -0.412 0.000 0.620 91 A CB -1.196 17.475 19.000 -0.548 0.000 0.819 91 A HN 0.492 nan 8.150 nan 0.000 0.442 92 C N -0.507 118.671 119.300 -0.204 0.000 2.429 92 C HA -0.150 4.331 4.460 0.035 0.000 0.277 92 C C 2.812 177.620 174.990 -0.303 0.000 1.262 92 C CA 1.638 60.413 59.018 -0.406 0.000 1.733 92 C CB -1.438 25.981 27.740 -0.535 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.073 119.747 119.800 -0.209 0.000 2.170 93 Q HA -0.207 4.153 4.340 0.035 0.000 0.203 93 Q C 2.187 178.109 176.000 -0.130 0.000 0.976 93 Q CA 1.743 57.455 55.803 -0.152 0.000 0.858 93 Q CB -0.160 28.515 28.738 -0.106 0.000 0.907 93 Q HN 0.580 nan 8.270 nan 0.000 0.433 94 K N 0.446 120.757 120.400 -0.149 0.000 2.026 94 K HA -0.100 4.241 4.320 0.035 0.000 0.208 94 K C 1.957 178.505 176.600 -0.086 0.000 1.048 94 K CA 1.849 58.065 56.287 -0.119 0.000 0.929 94 K CB -0.595 31.796 32.500 -0.183 0.000 0.713 94 K HN -0.002 nan 8.250 nan 0.000 0.439 95 T N 1.318 115.801 114.554 -0.118 0.000 2.720 95 T HA -0.095 4.276 4.350 0.035 0.000 0.268 95 T C 1.684 176.338 174.700 -0.076 0.000 1.037 95 T CA 1.624 63.691 62.100 -0.055 0.000 1.144 95 T CB -0.231 68.608 68.868 -0.049 0.000 0.864 95 T HN 0.137 nan 8.240 nan 0.000 0.444 96 L N 0.584 121.730 121.223 -0.129 0.000 2.046 96 L HA -0.113 4.248 4.340 0.035 0.000 0.208 96 L C 2.857 179.679 176.870 -0.080 0.000 1.077 96 L CA 1.177 55.944 54.840 -0.122 0.000 0.747 96 L CB -0.568 41.406 42.059 -0.142 0.000 0.896 96 L HN 0.276 nan 8.230 nan 0.000 0.432 97 S N -0.311 115.351 115.700 -0.064 0.000 2.356 97 S HA -0.212 4.279 4.470 0.035 0.000 0.223 97 S C 1.644 176.231 174.600 -0.022 0.000 1.032 97 S CA 1.731 59.907 58.200 -0.039 0.000 1.005 97 S CB -0.198 62.984 63.200 -0.030 0.000 0.867 97 S HN 0.395 nan 8.310 nan 0.000 0.449 98 D N 1.183 121.579 120.400 -0.007 0.000 2.117 98 D HA -0.019 4.642 4.640 0.035 0.000 0.197 98 D C 1.787 178.087 176.300 0.000 0.000 0.987 98 D CA 0.945 54.953 54.000 0.014 0.000 0.829 98 D CB -0.387 40.443 40.800 0.050 0.000 0.961 98 D HN 0.397 nan 8.370 nan 0.000 0.460 99 L N -0.155 121.058 121.223 -0.017 0.000 2.552 99 L HA 0.012 4.373 4.340 0.035 0.000 0.227 99 L C 0.318 177.160 176.870 -0.046 0.000 1.146 99 L CA 0.219 55.042 54.840 -0.029 0.000 0.858 99 L CB -0.286 41.745 42.059 -0.046 0.000 0.969 99 L HN -0.018 nan 8.230 nan 0.000 0.451 100 K N 0.703 121.075 120.400 -0.046 0.000 3.244 100 K HA -0.167 4.174 4.320 0.035 0.000 0.270 100 K C -0.780 175.776 176.600 -0.074 0.000 1.016 100 K CA 0.384 56.642 56.287 -0.049 0.000 0.754 100 K CB -1.486 30.993 32.500 -0.034 0.000 1.326 100 K HN 0.248 nan 8.250 nan 0.000 0.465 101 L N -0.248 120.915 121.223 -0.100 0.000 2.323 101 L HA 0.371 4.732 4.340 0.035 0.000 0.265 101 L C 1.034 177.831 176.870 -0.121 0.000 1.012 101 L CA -0.826 53.924 54.840 -0.151 0.000 0.820 101 L CB 1.455 43.373 42.059 -0.235 0.000 1.334 101 L HN 0.176 nan 8.230 nan 0.000 0.427 102 D N -1.134 119.202 120.400 -0.107 0.000 2.369 102 D HA 0.073 4.734 4.640 0.035 0.000 0.211 102 D C -0.451 175.886 176.300 0.062 0.000 1.077 102 D CA 0.235 54.226 54.000 -0.015 0.000 0.842 102 D CB 0.162 40.985 40.800 0.038 0.000 0.947 102 D HN 0.393 nan 8.370 nan 0.000 0.509 103 Y N -1.884 118.347 120.300 -0.114 0.000 2.624 103 Y HA 0.554 5.125 4.550 0.034 0.000 0.334 103 Y C -1.847 173.956 175.900 -0.162 0.000 1.155 103 Y CA -1.597 56.416 58.100 -0.145 0.000 1.046 103 Y CB 0.819 39.196 38.460 -0.139 0.000 1.316 103 Y HN -0.236 nan 8.280 nan 0.000 0.457 104 L N 3.012 124.172 121.223 -0.105 0.000 2.334 104 L HA 0.381 4.742 4.340 0.035 0.000 0.275 104 L C 0.378 177.200 176.870 -0.080 0.000 1.036 104 L CA -0.656 54.078 54.840 -0.177 0.000 0.807 104 L CB 1.362 43.329 42.059 -0.153 0.000 1.231 104 L HN 0.834 nan 8.230 nan 0.000 0.438 105 D N 1.312 121.539 120.400 -0.288 0.000 2.183 105 D HA 0.012 4.673 4.640 0.035 0.000 0.203 105 D C -0.025 176.020 176.300 -0.426 0.000 0.969 105 D CA 1.400 55.095 54.000 -0.509 0.000 0.842 105 D CB 0.627 40.599 40.800 -1.380 0.000 0.957 105 D HN 0.096 nan 8.370 nan 0.000 0.484 106 L N -0.191 120.875 121.223 -0.262 0.000 2.493 106 L HA 0.343 4.704 4.340 0.035 0.000 0.265 106 L C -2.026 174.902 176.870 0.096 0.000 0.954 106 L CA -0.911 53.914 54.840 -0.025 0.000 0.844 106 L CB 2.244 44.373 42.059 0.116 0.000 1.302 106 L HN -0.232 nan 8.230 nan 0.000 0.405 107 Y N 4.978 125.236 120.300 -0.071 0.000 2.338 107 Y HA 0.731 5.301 4.550 0.033 0.000 0.333 107 Y C -1.445 174.425 175.900 -0.051 0.000 0.968 107 Y CA -1.024 57.034 58.100 -0.071 0.000 1.123 107 Y CB 1.474 39.875 38.460 -0.098 0.000 1.165 107 Y HN 0.572 nan 8.280 nan 0.000 0.452 108 L N 6.471 127.510 121.223 -0.307 0.000 2.331 108 L HA 0.534 4.895 4.340 0.035 0.000 0.275 108 L C -0.320 176.332 176.870 -0.363 0.000 1.022 108 L CA -1.066 53.618 54.840 -0.260 0.000 0.812 108 L CB 1.907 43.856 42.059 -0.184 0.000 1.257 108 L HN 0.514 nan 8.230 nan 0.000 0.435 109 I N 1.619 122.074 120.570 -0.191 0.000 2.505 109 I HA -0.055 4.136 4.170 0.035 0.000 0.287 109 I C 1.293 177.428 176.117 0.029 0.000 1.104 109 I CA 0.173 61.419 61.300 -0.090 0.000 1.387 109 I CB 0.431 38.451 38.000 0.034 0.000 1.404 109 I HN 0.714 nan 8.210 nan 0.000 0.528 110 H N 5.717 124.768 119.070 -0.031 0.000 2.387 110 H HA -0.069 4.507 4.556 0.033 0.000 0.299 110 H C -0.374 174.823 175.328 -0.218 0.000 1.090 110 H CA 1.291 57.312 56.048 -0.045 0.000 1.332 110 H CB 0.415 30.285 29.762 0.180 0.000 1.386 110 H HN 0.541 nan 8.280 nan 0.000 0.516 111 W N -1.524 119.852 121.300 0.127 0.000 3.107 111 W HA 0.251 4.929 4.660 0.030 0.000 0.331 111 W C -1.836 174.683 176.519 0.000 0.000 1.204 111 W CA -2.045 55.295 57.345 -0.008 0.000 1.184 111 W CB 1.292 30.556 29.460 -0.326 0.000 1.421 111 W HN -0.185 nan 8.180 nan 0.000 0.544 112 P HA -0.057 nan 4.420 nan 0.000 0.226 112 P C 0.562 177.781 177.300 -0.134 0.000 1.153 112 P CA 1.041 63.927 63.100 -0.357 0.000 0.777 112 P CB -0.039 31.077 31.700 -0.972 0.000 0.794 113 T N -1.508 112.884 114.554 -0.269 0.000 2.737 113 T HA 0.527 4.898 4.350 0.035 0.000 0.296 113 T C 0.705 174.898 174.700 -0.844 0.000 0.922 113 T CA -0.707 61.063 62.100 -0.551 0.000 1.079 113 T CB 0.996 69.348 68.868 -0.861 0.000 0.892 113 T HN 0.015 nan 8.240 nan 0.000 0.514 114 G N 2.933 111.409 108.800 -0.539 0.000 2.372 114 G HA2 0.556 4.537 3.960 0.035 0.000 0.283 114 G HA3 0.556 4.537 3.960 0.035 0.000 0.283 114 G C -0.874 173.982 174.900 -0.073 0.000 1.177 114 G CA -0.631 44.039 45.100 -0.715 0.000 0.842 114 G HN 0.594 nan 8.290 nan 0.000 0.503 115 F N 0.149 119.881 119.950 -0.363 0.000 2.523 115 F HA 0.492 5.035 4.527 0.027 0.000 0.329 115 F C 0.743 176.466 175.800 -0.128 0.000 1.061 115 F CA -2.156 55.726 58.000 -0.197 0.000 0.967 115 F CB 1.722 40.562 39.000 -0.267 0.000 1.218 115 F HN 0.352 nan 8.300 nan 0.000 0.480 116 K N 3.129 123.607 120.400 0.130 0.000 2.491 116 K HA 0.064 4.404 4.320 0.035 0.000 0.279 116 K C -2.496 174.128 176.600 0.040 0.000 1.026 116 K CA -0.975 55.348 56.287 0.059 0.000 1.070 116 K CB 0.200 32.722 32.500 0.037 0.000 0.887 116 K HN 0.189 nan 8.250 nan 0.000 0.481 117 P HA 0.217 nan 4.420 nan 0.000 0.272 117 P C -0.321 176.980 177.300 0.002 0.000 1.223 117 P CA -0.218 62.864 63.100 -0.029 0.000 0.784 117 P CB 1.188 32.882 31.700 -0.011 0.000 0.923 118 G N 0.566 109.361 108.800 -0.007 0.000 2.356 118 G HA2 -0.012 3.969 3.960 0.035 0.000 0.288 118 G HA3 -0.012 3.969 3.960 0.035 0.000 0.288 118 G C 0.114 175.034 174.900 0.034 0.000 1.302 118 G CA -0.612 44.502 45.100 0.023 0.000 0.887 118 G HN 0.274 nan 8.290 nan 0.000 0.521 119 K N 0.069 120.482 120.400 0.023 0.000 2.155 119 K HA 0.026 4.367 4.320 0.035 0.000 0.203 119 K C 0.675 177.221 176.600 -0.089 0.000 1.052 119 K CA 0.775 57.054 56.287 -0.014 0.000 0.948 119 K CB 0.051 32.535 32.500 -0.025 0.000 0.728 119 K HN 0.510 nan 8.250 nan 0.000 0.448 120 E N 0.558 120.748 120.200 -0.017 0.000 2.316 120 E HA 0.013 4.384 4.350 0.035 0.000 0.275 120 E C 0.256 176.965 176.600 0.183 0.000 1.029 120 E CA -0.393 56.012 56.400 0.009 0.000 0.871 120 E CB 0.471 30.211 29.700 0.067 0.000 1.022 120 E HN 0.003 nan 8.360 nan 0.000 0.418 121 F N 1.253 121.343 119.950 0.234 0.000 2.367 121 F HA 0.058 4.604 4.527 0.031 0.000 0.298 121 F C 0.726 176.768 175.800 0.404 0.000 1.094 121 F CA 0.467 58.669 58.000 0.337 0.000 1.409 121 F CB 0.094 39.142 39.000 0.081 0.000 1.064 121 F HN 0.348 nan 8.300 nan 0.000 0.528 122 F N 1.743 121.959 119.950 0.443 0.000 2.564 122 F HA 0.340 4.892 4.527 0.040 0.000 0.361 122 F C -2.324 173.497 175.800 0.034 0.000 1.161 122 F CA -2.587 55.540 58.000 0.211 0.000 1.198 122 F CB 0.532 39.623 39.000 0.150 0.000 1.424 122 F HN -0.280 nan 8.300 nan 0.000 0.517 123 P HA 0.177 nan 4.420 nan 0.000 0.271 123 P C -0.702 176.590 177.300 -0.013 0.000 1.220 123 P CA 0.179 63.306 63.100 0.046 0.000 0.768 123 P CB 1.423 33.143 31.700 0.033 0.000 0.848 124 L N 2.901 124.127 121.223 0.005 0.000 2.334 124 L HA 0.396 4.757 4.340 0.035 0.000 0.273 124 L C 0.868 177.727 176.870 -0.018 0.000 1.013 124 L CA -1.070 53.760 54.840 -0.017 0.000 0.816 124 L CB 1.438 43.494 42.059 -0.005 0.000 1.278 124 L HN 0.363 nan 8.230 nan 0.000 0.431 125 D N 0.051 120.434 120.400 -0.028 0.000 2.411 125 D HA -0.001 4.660 4.640 0.035 0.000 0.251 125 D C 0.832 177.121 176.300 -0.018 0.000 1.201 125 D CA -0.565 53.422 54.000 -0.023 0.000 0.996 125 D CB 0.522 41.306 40.800 -0.028 0.000 1.101 125 D HN 0.618 nan 8.370 nan 0.000 0.504 126 E N -0.491 119.700 120.200 -0.015 0.000 2.463 126 E HA -0.189 4.182 4.350 0.035 0.000 0.201 126 E C 0.903 177.494 176.600 -0.015 0.000 1.045 126 E CA 0.996 57.388 56.400 -0.013 0.000 0.872 126 E CB -0.361 29.333 29.700 -0.011 0.000 0.797 126 E HN 0.376 nan 8.360 nan 0.000 0.538 127 S N -0.716 114.973 115.700 -0.019 0.000 2.554 127 S HA 0.377 4.868 4.470 0.035 0.000 0.226 127 S C 1.364 175.950 174.600 -0.023 0.000 0.980 127 S CA 0.434 58.622 58.200 -0.020 0.000 0.939 127 S CB 0.269 63.456 63.200 -0.021 0.000 0.832 127 S HN 0.481 nan 8.310 nan 0.000 0.486 128 G N 1.413 110.198 108.800 -0.025 0.000 2.176 128 G HA2 -0.211 3.770 3.960 0.035 0.000 0.232 128 G HA3 -0.211 3.770 3.960 0.035 0.000 0.232 128 G C -0.159 174.719 174.900 -0.038 0.000 0.986 128 G CA -0.165 44.918 45.100 -0.029 0.000 0.643 128 G HN 0.539 nan 8.290 nan 0.000 0.522 129 N N 0.309 118.985 118.700 -0.041 0.000 2.525 129 N HA 0.339 5.099 4.740 0.035 0.000 0.271 129 N C 0.353 175.820 175.510 -0.072 0.000 1.194 129 N CA 0.033 53.052 53.050 -0.053 0.000 0.964 129 N CB 2.251 40.708 38.487 -0.049 0.000 1.126 129 N HN 0.195 nan 8.380 nan 0.000 0.452 130 V N 2.532 122.381 119.914 -0.108 0.000 2.637 130 V HA 0.017 4.158 4.120 0.035 0.000 0.296 130 V C -0.060 175.932 176.094 -0.170 0.000 1.046 130 V CA -0.270 61.901 62.300 -0.215 0.000 1.066 130 V CB 0.902 32.453 31.823 -0.454 0.000 0.968 130 V HN 0.283 nan 8.190 nan 0.000 0.483 131 V N 10.221 130.040 119.914 -0.159 0.000 2.389 131 V HA 0.300 4.441 4.120 0.035 0.000 0.264 131 V C -1.919 174.156 176.094 -0.031 0.000 1.049 131 V CA -1.334 60.919 62.300 -0.079 0.000 0.932 131 V CB 0.875 32.672 31.823 -0.044 0.000 1.011 131 V HN 0.852 nan 8.190 nan 0.000 0.475 132 P HA 0.187 nan 4.420 nan 0.000 0.274 132 P C -0.256 177.082 177.300 0.063 0.000 1.246 132 P CA -0.246 62.901 63.100 0.078 0.000 0.795 132 P CB 0.760 32.309 31.700 -0.251 0.000 1.006 133 S N -0.336 115.427 115.700 0.104 0.000 2.541 133 S HA 0.154 4.645 4.470 0.035 0.000 0.283 133 S C 0.680 175.303 174.600 0.038 0.000 1.196 133 S CA -0.360 57.876 58.200 0.059 0.000 1.062 133 S CB 0.007 63.240 63.200 0.055 0.000 1.009 133 S HN 0.471 nan 8.310 nan 0.000 0.502 134 D N 2.301 122.718 120.400 0.028 0.000 2.319 134 D HA 0.027 4.688 4.640 0.035 0.000 0.230 134 D C 0.604 176.930 176.300 0.044 0.000 1.094 134 D CA 0.026 54.040 54.000 0.022 0.000 0.856 134 D CB -0.113 40.695 40.800 0.013 0.000 0.915 134 D HN 0.555 nan 8.370 nan 0.000 0.517 135 T N -0.949 113.646 114.554 0.068 0.000 2.930 135 T HA 0.048 4.419 4.350 0.035 0.000 0.306 135 T C 0.288 175.050 174.700 0.102 0.000 1.045 135 T CA -0.948 61.208 62.100 0.093 0.000 1.134 135 T CB 1.020 69.969 68.868 0.135 0.000 0.961 135 T HN 0.232 nan 8.240 nan 0.000 0.545 136 N N 1.994 120.750 118.700 0.093 0.000 2.443 136 N HA 0.143 4.904 4.740 0.035 0.000 0.293 136 N C 0.586 176.166 175.510 0.116 0.000 1.159 136 N CA -0.893 52.212 53.050 0.091 0.000 0.904 136 N CB 1.491 40.015 38.487 0.063 0.000 1.214 136 N HN 0.490 nan 8.380 nan 0.000 0.513 137 I N 1.739 122.376 120.570 0.111 0.000 2.614 137 I HA -0.102 4.089 4.170 0.035 0.000 0.258 137 I C 1.860 178.081 176.117 0.175 0.000 1.189 137 I CA 0.412 61.799 61.300 0.144 0.000 1.462 137 I CB -0.232 37.841 38.000 0.121 0.000 1.092 137 I HN 0.557 nan 8.210 nan 0.000 0.442 138 L N 0.050 121.353 121.223 0.134 0.000 2.083 138 L HA -0.219 4.142 4.340 0.035 0.000 0.209 138 L C 2.054 179.031 176.870 0.178 0.000 1.083 138 L CA 1.719 56.652 54.840 0.155 0.000 0.752 138 L CB -0.996 41.118 42.059 0.093 0.000 0.899 138 L HN 0.248 nan 8.230 nan 0.000 0.433 139 D N -1.546 118.932 120.400 0.129 0.000 2.149 139 D HA -0.111 4.549 4.640 0.035 0.000 0.201 139 D C 2.048 178.410 176.300 0.105 0.000 0.972 139 D CA 1.473 55.536 54.000 0.105 0.000 0.835 139 D CB -0.032 40.816 40.800 0.081 0.000 0.966 139 D HN 0.277 nan 8.370 nan 0.000 0.476 140 T N 0.430 115.051 114.554 0.112 0.000 2.720 140 T HA -0.175 4.196 4.350 0.035 0.000 0.268 140 T C 1.643 176.399 174.700 0.093 0.000 1.037 140 T CA 0.730 62.867 62.100 0.062 0.000 1.144 140 T CB -0.279 68.563 68.868 -0.043 0.000 0.864 140 T HN 0.373 nan 8.240 nan 0.000 0.444 141 W N 1.834 123.131 121.300 -0.005 0.000 2.358 141 W HA -0.139 4.535 4.660 0.023 0.000 0.303 141 W C 2.558 179.090 176.519 0.022 0.000 1.208 141 W CA 1.132 58.480 57.345 0.005 0.000 1.274 141 W CB -0.389 29.083 29.460 0.020 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.880 123.750 122.820 0.084 0.000 1.940 142 A HA -0.139 4.202 4.320 0.035 0.000 0.219 142 A C 2.113 179.645 177.584 -0.086 0.000 1.176 142 A CA 2.639 54.670 52.037 -0.011 0.000 0.631 142 A CB -1.255 17.775 19.000 0.049 0.000 0.814 142 A HN 0.313 nan 8.150 nan 0.000 0.446 143 A N -0.971 121.812 122.820 -0.060 0.000 1.930 143 A HA -0.069 4.272 4.320 0.035 0.000 0.217 143 A C 2.165 179.678 177.584 -0.118 0.000 1.175 143 A CA 1.771 53.773 52.037 -0.059 0.000 0.627 143 A CB -0.444 18.548 19.000 -0.012 0.000 0.815 143 A HN 0.439 nan 8.150 nan 0.000 0.443 144 M N -0.260 119.204 119.600 -0.227 0.000 2.117 144 M HA -0.144 4.357 4.480 0.035 0.000 0.262 144 M C 1.850 177.933 176.300 -0.362 0.000 1.065 144 M CA 1.470 56.574 55.300 -0.328 0.000 1.114 144 M CB -1.461 30.787 32.600 -0.587 0.000 1.361 144 M HN 0.532 nan 8.290 nan 0.000 0.408 145 E N 0.298 120.247 120.200 -0.418 0.000 2.160 145 E HA -0.200 4.171 4.350 0.035 0.000 0.195 145 E C 1.852 178.439 176.600 -0.022 0.000 0.991 145 E CA 1.099 57.416 56.400 -0.138 0.000 0.810 145 E CB -0.144 29.501 29.700 -0.091 0.000 0.742 145 E HN 0.614 nan 8.360 nan 0.000 0.466 146 E N 0.691 120.853 120.200 -0.063 0.000 2.153 146 E HA -0.168 4.203 4.350 0.035 0.000 0.194 146 E C 2.169 178.738 176.600 -0.051 0.000 0.988 146 E CA 0.664 57.045 56.400 -0.032 0.000 0.811 146 E CB -0.117 29.563 29.700 -0.033 0.000 0.746 146 E HN 0.296 nan 8.360 nan 0.000 0.466 147 L N 0.623 121.794 121.223 -0.086 0.000 2.083 147 L HA -0.172 4.188 4.340 0.035 0.000 0.209 147 L C 2.474 179.271 176.870 -0.122 0.000 1.083 147 L CA 0.668 55.445 54.840 -0.105 0.000 0.752 147 L CB -0.511 41.477 42.059 -0.118 0.000 0.899 147 L HN 0.037 nan 8.230 nan 0.000 0.433 148 V N -0.219 119.606 119.914 -0.148 0.000 2.295 148 V HA -0.283 3.857 4.120 0.035 0.000 0.246 148 V C 1.989 177.997 176.094 -0.142 0.000 1.049 148 V CA 1.954 64.120 62.300 -0.223 0.000 1.024 148 V CB -0.489 31.051 31.823 -0.471 0.000 0.648 148 V HN 0.430 nan 8.190 nan 0.000 0.447 149 D N -0.308 120.067 120.400 -0.043 0.000 2.310 149 D HA -0.108 4.553 4.640 0.035 0.000 0.212 149 D C 1.947 178.228 176.300 -0.032 0.000 0.965 149 D CA 0.811 54.812 54.000 0.000 0.000 0.879 149 D CB -0.045 40.791 40.800 0.059 0.000 0.921 149 D HN 0.584 nan 8.370 nan 0.000 0.510 150 E N -0.711 119.458 120.200 -0.052 0.000 2.474 150 E HA 0.228 4.599 4.350 0.035 0.000 0.195 150 E C 1.183 177.742 176.600 -0.068 0.000 1.039 150 E CA 0.232 56.600 56.400 -0.054 0.000 0.881 150 E CB 0.614 30.282 29.700 -0.054 0.000 0.970 150 E HN 0.198 nan 8.360 nan 0.000 0.486 151 G N 0.931 109.678 108.800 -0.089 0.000 2.159 151 G HA2 -0.278 3.703 3.960 0.035 0.000 0.256 151 G HA3 -0.278 3.703 3.960 0.035 0.000 0.256 151 G C 0.759 175.606 174.900 -0.088 0.000 0.977 151 G CA 0.213 45.252 45.100 -0.102 0.000 0.652 151 G HN 0.190 nan 8.290 nan 0.000 0.531 152 L N -0.023 121.143 121.223 -0.094 0.000 2.270 152 L HA 0.406 4.767 4.340 0.035 0.000 0.210 152 L C 1.564 178.379 176.870 -0.092 0.000 1.104 152 L CA 1.870 56.652 54.840 -0.096 0.000 0.804 152 L CB 0.266 42.235 42.059 -0.150 0.000 0.937 152 L HN 0.821 nan 8.230 nan 0.000 0.450 153 V N -5.368 114.478 119.914 -0.113 0.000 2.925 153 V HA 0.472 4.613 4.120 0.035 0.000 0.311 153 V C 0.523 176.543 176.094 -0.124 0.000 1.104 153 V CA -0.849 61.391 62.300 -0.100 0.000 0.954 153 V CB 2.134 33.887 31.823 -0.116 0.000 1.022 153 V HN -0.078 nan 8.190 nan 0.000 0.427 154 K N 2.105 122.442 120.400 -0.105 0.000 2.262 154 K HA 0.556 4.896 4.320 0.035 0.000 0.200 154 K C 0.554 177.061 176.600 -0.155 0.000 1.049 154 K CA 1.283 57.475 56.287 -0.157 0.000 0.979 154 K CB 0.892 33.302 32.500 -0.149 0.000 0.773 154 K HN 1.107 nan 8.250 nan 0.000 0.474 155 A N 1.349 124.102 122.820 -0.111 0.000 2.572 155 A HA 0.678 5.019 4.320 0.035 0.000 0.295 155 A C -0.844 176.716 177.584 -0.040 0.000 1.072 155 A CA -0.903 51.091 52.037 -0.071 0.000 0.691 155 A CB 1.224 20.234 19.000 0.017 0.000 1.291 155 A HN 0.183 nan 8.150 nan 0.000 0.404 156 I N -0.856 119.698 120.570 -0.026 0.000 2.740 156 I HA 0.995 5.186 4.170 0.035 0.000 0.303 156 I C 0.181 176.400 176.117 0.170 0.000 1.044 156 I CA -0.777 60.517 61.300 -0.009 0.000 1.064 156 I CB 2.288 40.128 38.000 -0.267 0.000 1.249 156 I HN 0.895 nan 8.210 nan 0.000 0.433 157 G N 4.014 112.916 108.800 0.171 0.000 2.706 157 G HA2 0.729 4.710 3.960 0.035 0.000 0.307 157 G HA3 0.729 4.710 3.960 0.035 0.000 0.307 157 G C -1.220 173.695 174.900 0.026 0.000 1.307 157 G CA -0.846 44.350 45.100 0.160 0.000 0.790 157 G HN 0.969 nan 8.290 nan 0.000 0.503 158 I N -2.861 117.577 120.570 -0.221 0.000 3.145 158 I HA 0.902 5.093 4.170 0.035 0.000 0.313 158 I C -0.881 175.034 176.117 -0.337 0.000 1.122 158 I CA -1.106 59.873 61.300 -0.535 0.000 0.987 158 I CB 2.227 39.415 38.000 -1.354 0.000 1.236 158 I HN 0.637 nan 8.210 nan 0.000 0.453 159 S N 1.919 117.477 115.700 -0.237 0.000 2.546 159 S HA 0.411 4.902 4.470 0.035 0.000 0.272 159 S C -0.373 174.252 174.600 0.042 0.000 1.140 159 S CA -0.489 57.664 58.200 -0.079 0.000 0.920 159 S CB 0.871 63.995 63.200 -0.127 0.000 1.083 159 S HN 0.926 nan 8.310 nan 0.000 0.476 160 N N 1.254 119.967 118.700 0.021 0.000 2.741 160 N HA -0.148 4.613 4.740 0.035 0.000 0.250 160 N C -1.162 174.460 175.510 0.188 0.000 1.115 160 N CA 0.890 53.962 53.050 0.037 0.000 0.724 160 N CB -1.407 36.806 38.487 -0.456 0.000 1.090 160 N HN 0.439 nan 8.380 nan 0.000 0.558 161 F N 1.755 121.668 119.950 -0.061 0.000 2.404 161 F HA 0.269 4.815 4.527 0.033 0.000 0.345 161 F C 1.449 177.243 175.800 -0.009 0.000 1.110 161 F CA -1.325 56.641 58.000 -0.057 0.000 1.130 161 F CB 0.634 39.593 39.000 -0.070 0.000 1.129 161 F HN 0.083 nan 8.300 nan 0.000 0.500 162 N N 1.333 120.088 118.700 0.091 0.000 2.364 162 N HA 0.006 4.767 4.740 0.035 0.000 0.264 162 N C 1.227 176.761 175.510 0.039 0.000 1.263 162 N CA -0.103 52.989 53.050 0.069 0.000 0.959 162 N CB -0.061 38.421 38.487 -0.008 0.000 1.204 162 N HN 0.612 nan 8.380 nan 0.000 0.550 163 H N -0.468 118.483 119.070 -0.199 0.000 2.352 163 H HA -0.091 4.486 4.556 0.034 0.000 0.299 163 H C 1.563 176.696 175.328 -0.325 0.000 1.097 163 H CA 1.655 57.490 56.048 -0.356 0.000 1.311 163 H CB -0.053 29.235 29.762 -0.791 0.000 1.377 163 H HN 0.546 nan 8.280 nan 0.000 0.504 164 L N 1.202 122.385 121.223 -0.067 0.000 2.083 164 L HA -0.156 4.205 4.340 0.035 0.000 0.209 164 L C 2.560 179.388 176.870 -0.070 0.000 1.083 164 L CA 1.510 56.319 54.840 -0.052 0.000 0.752 164 L CB -0.391 41.628 42.059 -0.067 0.000 0.899 164 L HN 0.272 nan 8.230 nan 0.000 0.433 165 Q N -1.515 118.248 119.800 -0.062 0.000 2.123 165 Q HA -0.131 4.229 4.340 0.035 0.000 0.199 165 Q C 2.180 178.247 176.000 0.113 0.000 0.966 165 Q CA 1.580 57.364 55.803 -0.032 0.000 0.845 165 Q CB -0.188 28.433 28.738 -0.195 0.000 0.907 165 Q HN 0.432 nan 8.270 nan 0.000 0.439 166 V N 1.381 121.363 119.914 0.113 0.000 2.287 166 V HA -0.295 3.846 4.120 0.035 0.000 0.248 166 V C 2.186 178.278 176.094 -0.003 0.000 1.053 166 V CA 2.169 64.513 62.300 0.073 0.000 1.027 166 V CB -0.602 31.298 31.823 0.128 0.000 0.646 166 V HN 0.417 nan 8.190 nan 0.000 0.447 167 E N -0.304 119.867 120.200 -0.048 0.000 2.118 167 E HA -0.250 4.121 4.350 0.035 0.000 0.195 167 E C 2.278 178.855 176.600 -0.037 0.000 0.992 167 E CA 1.582 57.958 56.400 -0.039 0.000 0.804 167 E CB -0.127 29.498 29.700 -0.124 0.000 0.741 167 E HN 0.552 nan 8.360 nan 0.000 0.458 168 M N 0.266 119.843 119.600 -0.038 0.000 2.159 168 M HA -0.179 4.322 4.480 0.035 0.000 0.263 168 M C 2.185 178.447 176.300 -0.063 0.000 1.063 168 M CA 1.013 56.293 55.300 -0.034 0.000 1.110 168 M CB -0.204 32.382 32.600 -0.023 0.000 1.374 168 M HN 0.231 nan 8.290 nan 0.000 0.411 169 I N 0.331 120.832 120.570 -0.115 0.000 2.353 169 I HA -0.207 3.984 4.170 0.035 0.000 0.248 169 I C 2.293 178.274 176.117 -0.227 0.000 1.119 169 I CA 1.361 62.500 61.300 -0.268 0.000 1.417 169 I CB -1.043 36.629 38.000 -0.548 0.000 1.078 169 I HN 0.348 nan 8.210 nan 0.000 0.421 170 L N 0.735 121.862 121.223 -0.160 0.000 2.201 170 L HA -0.166 4.195 4.340 0.035 0.000 0.212 170 L C 1.385 178.219 176.870 -0.061 0.000 1.105 170 L CA 1.019 55.793 54.840 -0.109 0.000 0.775 170 L CB -0.545 41.467 42.059 -0.079 0.000 0.913 170 L HN 0.295 nan 8.230 nan 0.000 0.440 171 N N -0.096 118.576 118.700 -0.047 0.000 2.270 171 N HA -0.001 4.760 4.740 0.035 0.000 0.198 171 N C 0.391 175.890 175.510 -0.018 0.000 1.117 171 N CA 0.171 53.207 53.050 -0.023 0.000 0.845 171 N CB 0.096 38.577 38.487 -0.011 0.000 0.980 171 N HN 0.233 nan 8.380 nan 0.000 0.486 172 K N 2.325 122.709 120.400 -0.028 0.000 2.451 172 K HA 0.085 4.426 4.320 0.035 0.000 0.280 172 K C -2.440 174.168 176.600 0.014 0.000 1.020 172 K CA -1.118 55.170 56.287 0.001 0.000 1.008 172 K CB 0.463 32.975 32.500 0.019 0.000 0.917 172 K HN -0.120 nan 8.250 nan 0.000 0.478 173 P HA 0.045 nan 4.420 nan 0.000 0.267 173 P C 0.064 177.377 177.300 0.021 0.000 1.205 173 P CA 0.514 63.623 63.100 0.015 0.000 0.765 173 P CB 0.797 32.506 31.700 0.015 0.000 0.828 174 G N 2.104 110.910 108.800 0.010 0.000 2.153 174 G HA2 -0.285 3.696 3.960 0.035 0.000 0.252 174 G HA3 -0.285 3.696 3.960 0.035 0.000 0.252 174 G C 0.023 174.927 174.900 0.006 0.000 0.994 174 G CA -0.255 44.846 45.100 0.002 0.000 0.698 174 G HN 0.615 nan 8.290 nan 0.000 0.521 175 L N -0.043 121.195 121.223 0.025 0.000 2.640 175 L HA 0.328 4.689 4.340 0.035 0.000 0.280 175 L C 1.446 178.308 176.870 -0.013 0.000 1.229 175 L CA 1.992 56.865 54.840 0.055 0.000 0.919 175 L CB 0.515 42.599 42.059 0.042 0.000 1.168 175 L HN 0.335 nan 8.230 nan 0.000 0.496 176 K N 3.509 123.871 120.400 -0.062 0.000 2.286 176 K HA 0.125 4.465 4.320 0.035 0.000 0.203 176 K C -0.596 175.687 176.600 -0.529 0.000 1.078 176 K CA 0.105 56.174 56.287 -0.363 0.000 0.957 176 K CB 0.283 32.467 32.500 -0.525 0.000 1.018 176 K HN 0.554 nan 8.250 nan 0.000 0.484 177 Y N 1.849 122.246 120.300 0.161 0.000 2.350 177 Y HA 0.362 4.932 4.550 0.033 0.000 0.338 177 Y C -0.546 175.557 175.900 0.339 0.000 0.961 177 Y CA -1.116 57.090 58.100 0.177 0.000 1.100 177 Y CB 1.549 40.065 38.460 0.094 0.000 1.179 177 Y HN -0.194 nan 8.280 nan 0.000 0.454 178 K N 4.547 125.150 120.400 0.338 0.000 2.319 178 K HA 0.222 4.563 4.320 0.035 0.000 0.265 178 K C -2.462 174.313 176.600 0.292 0.000 1.000 178 K CA -1.584 54.829 56.287 0.211 0.000 0.943 178 K CB 0.145 32.691 32.500 0.076 0.000 0.950 178 K HN 0.313 nan 8.250 nan 0.000 0.485 179 P HA -0.066 nan 4.420 nan 0.000 0.265 179 P C -0.523 176.820 177.300 0.071 0.000 1.193 179 P CA 0.254 63.419 63.100 0.108 0.000 0.765 179 P CB 0.988 32.532 31.700 -0.259 0.000 0.823 180 A N 3.411 126.296 122.820 0.108 0.000 1.975 180 A HA 0.160 4.501 4.320 0.035 0.000 0.215 180 A C 0.723 178.315 177.584 0.012 0.000 1.170 180 A CA 1.248 53.318 52.037 0.056 0.000 0.656 180 A CB 0.022 19.067 19.000 0.076 0.000 0.821 180 A HN 0.430 nan 8.150 nan 0.000 0.449 181 V N -0.183 119.732 119.914 0.003 0.000 2.971 181 V HA 0.308 4.449 4.120 0.035 0.000 0.309 181 V C -1.000 175.052 176.094 -0.069 0.000 1.130 181 V CA -0.934 61.352 62.300 -0.023 0.000 0.964 181 V CB 2.008 33.838 31.823 0.011 0.000 1.029 181 V HN 0.497 nan 8.190 nan 0.000 0.427 182 N N 2.511 121.168 118.700 -0.073 0.000 2.483 182 N HA 0.352 5.113 4.740 0.035 0.000 0.267 182 N C -0.895 174.585 175.510 -0.050 0.000 0.998 182 N CA -0.435 52.560 53.050 -0.091 0.000 0.918 182 N CB 1.543 39.986 38.487 -0.075 0.000 1.215 182 N HN 0.795 nan 8.380 nan 0.000 0.500 183 Q N 5.579 125.358 119.800 -0.036 0.000 2.322 183 Q HA 0.406 4.767 4.340 0.035 0.000 0.256 183 Q C -0.788 175.210 176.000 -0.003 0.000 0.960 183 Q CA -0.465 55.349 55.803 0.018 0.000 0.934 183 Q CB 0.655 29.438 28.738 0.076 0.000 1.200 183 Q HN 0.665 nan 8.270 nan 0.000 0.435 184 I N -0.341 120.125 120.570 -0.173 0.000 2.969 184 I HA 0.527 4.717 4.170 0.035 0.000 0.307 184 I C -0.641 174.849 176.117 -1.047 0.000 1.149 184 I CA -1.266 59.750 61.300 -0.475 0.000 1.008 184 I CB 2.038 39.898 38.000 -0.233 0.000 1.232 184 I HN 0.497 nan 8.210 nan 0.000 0.435 185 E N 2.253 121.565 120.200 -1.482 0.000 2.415 185 E HA 0.241 4.612 4.350 0.035 0.000 0.263 185 E C -1.456 174.828 176.600 -0.528 0.000 0.995 185 E CA -0.016 55.737 56.400 -1.078 0.000 0.915 185 E CB 0.880 30.223 29.700 -0.594 0.000 0.951 185 E HN 0.713 nan 8.360 nan 0.000 0.449 186 C N 7.001 126.095 119.300 -0.343 0.000 2.871 186 C HA 0.521 5.002 4.460 0.035 0.000 0.378 186 C C -1.548 173.353 174.990 -0.148 0.000 1.052 186 C CA -0.335 58.497 59.018 -0.309 0.000 1.250 186 C CB 0.540 28.148 27.740 -0.219 0.000 1.689 186 C HN 0.984 nan 8.230 nan 0.000 0.506 187 H N 2.376 121.502 119.070 0.094 0.000 2.950 187 H HA 0.320 4.897 4.556 0.035 0.000 0.307 187 H C -2.905 172.573 175.328 0.249 0.000 1.403 187 H CA -1.114 55.039 56.048 0.176 0.000 1.145 187 H CB 0.584 30.420 29.762 0.123 0.000 1.844 187 H HN 0.115 nan 8.280 nan 0.000 0.515 188 P HA -0.130 nan 4.420 nan 0.000 0.221 188 P C 0.629 178.173 177.300 0.406 0.000 1.145 188 P CA 1.433 64.684 63.100 0.252 0.000 0.795 188 P CB -0.097 31.604 31.700 0.001 0.000 0.775 189 Y N -2.022 118.569 120.300 0.485 0.000 2.511 189 Y HA 0.305 4.876 4.550 0.034 0.000 0.279 189 Y C 1.104 177.224 175.900 0.367 0.000 1.157 189 Y CA -0.424 57.943 58.100 0.445 0.000 1.300 189 Y CB -0.340 38.427 38.460 0.513 0.000 1.052 189 Y HN -0.116 nan 8.280 nan 0.000 0.529 190 L N 0.366 121.743 121.223 0.255 0.000 2.457 190 L HA 0.272 4.633 4.340 0.035 0.000 0.259 190 L C 0.860 177.654 176.870 -0.127 0.000 1.377 190 L CA 0.074 54.888 54.840 -0.044 0.000 0.887 190 L CB 0.237 42.132 42.059 -0.274 0.000 1.085 190 L HN 0.062 nan 8.230 nan 0.000 0.509 191 T N -2.247 112.317 114.554 0.016 0.000 3.067 191 T HA 0.013 4.384 4.350 0.035 0.000 0.261 191 T C 0.700 175.370 174.700 -0.050 0.000 1.110 191 T CA 0.498 62.612 62.100 0.022 0.000 1.113 191 T CB -0.130 68.802 68.868 0.107 0.000 0.917 191 T HN 0.536 nan 8.240 nan 0.000 0.499 192 Q N 0.100 119.865 119.800 -0.058 0.000 2.475 192 Q HA -0.239 4.122 4.340 0.035 0.000 0.280 192 Q C 0.600 176.556 176.000 -0.072 0.000 1.234 192 Q CA 0.997 56.761 55.803 -0.066 0.000 0.873 192 Q CB -1.813 26.868 28.738 -0.095 0.000 1.256 192 Q HN 0.681 nan 8.270 nan 0.000 0.475 193 E N 0.734 120.887 120.200 -0.079 0.000 2.058 193 E HA -0.184 4.186 4.350 0.035 0.000 0.194 193 E C 1.763 178.275 176.600 -0.146 0.000 0.997 193 E CA 1.543 57.886 56.400 -0.095 0.000 0.801 193 E CB 0.115 29.766 29.700 -0.082 0.000 0.746 193 E HN 0.319 nan 8.360 nan 0.000 0.450 194 K N 0.235 120.471 120.400 -0.274 0.000 2.002 194 K HA -0.146 4.195 4.320 0.035 0.000 0.209 194 K C 2.215 178.651 176.600 -0.272 0.000 1.048 194 K CA 0.841 56.797 56.287 -0.552 0.000 0.930 194 K CB -0.718 30.911 32.500 -1.452 0.000 0.714 194 K HN 0.147 nan 8.250 nan 0.000 0.438 195 L N 1.463 122.672 121.223 -0.023 0.000 2.109 195 L HA -0.004 4.357 4.340 0.035 0.000 0.207 195 L C 2.172 179.155 176.870 0.189 0.000 1.086 195 L CA 1.185 56.206 54.840 0.302 0.000 0.760 195 L CB -0.355 41.890 42.059 0.310 0.000 0.910 195 L HN 0.064 nan 8.230 nan 0.000 0.437 196 I N -0.698 119.904 120.570 0.055 0.000 2.179 196 I HA -0.307 3.884 4.170 0.035 0.000 0.242 196 I C 2.522 178.653 176.117 0.022 0.000 1.088 196 I CA 1.405 62.712 61.300 0.012 0.000 1.357 196 I CB -0.301 37.668 38.000 -0.052 0.000 1.051 196 I HN 0.382 nan 8.210 nan 0.000 0.409 197 Q N 0.556 120.366 119.800 0.017 0.000 2.124 197 Q HA -0.282 4.079 4.340 0.035 0.000 0.202 197 Q C 2.078 178.128 176.000 0.083 0.000 0.977 197 Q CA 1.947 57.762 55.803 0.020 0.000 0.850 197 Q CB -0.676 28.060 28.738 -0.003 0.000 0.901 197 Q HN 0.575 nan 8.270 nan 0.000 0.429 198 Y N -0.315 120.020 120.300 0.059 0.000 2.114 198 Y HA -0.259 4.311 4.550 0.033 0.000 0.284 198 Y C 2.271 178.193 175.900 0.036 0.000 1.143 198 Y CA 1.872 60.039 58.100 0.113 0.000 1.135 198 Y CB -0.742 37.898 38.460 0.302 0.000 0.980 198 Y HN 0.276 nan 8.280 nan 0.000 0.499 199 C N 0.652 119.965 119.300 0.021 0.000 2.413 199 C HA -0.226 4.255 4.460 0.035 0.000 0.276 199 C C 2.625 177.514 174.990 -0.169 0.000 1.236 199 C CA 1.489 60.426 59.018 -0.135 0.000 1.735 199 C CB -1.269 26.463 27.740 -0.013 0.000 2.031 199 C HN 0.632 nan 8.230 nan 0.000 0.474 200 Q N 0.967 120.707 119.800 -0.100 0.000 2.124 200 Q HA -0.174 4.187 4.340 0.035 0.000 0.202 200 Q C 2.406 178.337 176.000 -0.114 0.000 0.977 200 Q CA 1.929 57.675 55.803 -0.095 0.000 0.850 200 Q CB -0.317 28.380 28.738 -0.068 0.000 0.901 200 Q HN 0.865 nan 8.270 nan 0.000 0.429 201 S N 0.397 116.017 115.700 -0.133 0.000 2.447 201 S HA -0.068 4.423 4.470 0.035 0.000 0.233 201 S C 1.511 176.003 174.600 -0.180 0.000 1.006 201 S CA 0.726 58.847 58.200 -0.131 0.000 0.957 201 S CB 0.098 63.240 63.200 -0.097 0.000 0.773 201 S HN 0.116 nan 8.310 nan 0.000 0.507 202 K N 0.810 121.045 120.400 -0.275 0.000 2.387 202 K HA 0.289 4.630 4.320 0.035 0.000 0.198 202 K C 1.290 177.792 176.600 -0.163 0.000 1.022 202 K CA 0.528 56.660 56.287 -0.257 0.000 1.128 202 K CB -0.325 31.927 32.500 -0.413 0.000 0.853 202 K HN 0.574 nan 8.250 nan 0.000 0.523 203 G N 2.068 110.791 108.800 -0.128 0.000 2.160 203 G HA2 -0.266 3.714 3.960 0.035 0.000 0.251 203 G HA3 -0.266 3.714 3.960 0.035 0.000 0.251 203 G C 0.100 174.952 174.900 -0.080 0.000 1.008 203 G CA 0.009 45.057 45.100 -0.087 0.000 0.724 203 G HN 0.330 nan 8.290 nan 0.000 0.514 204 I N 0.832 121.341 120.570 -0.103 0.000 2.325 204 I HA 0.309 4.500 4.170 0.035 0.000 0.291 204 I C 0.913 176.986 176.117 -0.073 0.000 1.019 204 I CA -0.889 60.360 61.300 -0.085 0.000 1.302 204 I CB 1.467 39.401 38.000 -0.110 0.000 1.401 204 I HN -0.130 nan 8.210 nan 0.000 0.485 205 V N 7.697 127.577 119.914 -0.057 0.000 2.614 205 V HA 0.119 4.260 4.120 0.035 0.000 0.291 205 V C 0.311 176.374 176.094 -0.052 0.000 1.049 205 V CA -0.384 61.882 62.300 -0.057 0.000 1.038 205 V CB 1.573 33.362 31.823 -0.056 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.446 124.326 119.914 -0.056 0.000 2.439 206 V HA 0.351 4.492 4.120 0.035 0.000 0.282 206 V C 0.369 176.435 176.094 -0.046 0.000 1.039 206 V CA -0.313 61.955 62.300 -0.053 0.000 0.913 206 V CB 1.768 33.553 31.823 -0.063 0.000 0.983 206 V HN 0.962 nan 8.190 nan 0.000 0.460 207 T N 4.447 118.988 114.554 -0.022 0.000 2.771 207 T HA 0.597 4.968 4.350 0.035 0.000 0.281 207 T C 0.145 174.839 174.700 -0.009 0.000 0.982 207 T CA -0.229 61.880 62.100 0.014 0.000 0.978 207 T CB 1.395 70.311 68.868 0.081 0.000 0.930 207 T HN 0.876 nan 8.240 nan 0.000 0.447 208 A N 3.958 126.769 122.820 -0.015 0.000 2.269 208 A HA 0.604 4.945 4.320 0.035 0.000 0.302 208 A C -0.333 177.299 177.584 0.080 0.000 1.266 208 A CA -0.651 51.363 52.037 -0.038 0.000 0.894 208 A CB -0.229 18.736 19.000 -0.058 0.000 1.147 208 A HN 0.790 nan 8.150 nan 0.000 0.537 209 Y N 1.250 121.560 120.300 0.016 0.000 2.458 209 Y HA 0.574 5.144 4.550 0.033 0.000 0.322 209 Y C 0.549 176.496 175.900 0.079 0.000 1.259 209 Y CA -1.693 56.431 58.100 0.040 0.000 1.302 209 Y CB 0.131 38.601 38.460 0.017 0.000 1.314 209 Y HN 0.763 nan 8.280 nan 0.000 0.509 210 S N 1.734 117.681 115.700 0.411 0.000 3.477 210 S HA -0.126 4.365 4.470 0.035 0.000 0.371 210 S C -1.798 172.970 174.600 0.280 0.000 0.965 210 S CA 0.688 59.073 58.200 0.308 0.000 1.239 210 S CB -1.261 62.152 63.200 0.354 0.000 0.918 210 S HN 0.830 nan 8.310 nan 0.000 0.498 211 P HA -0.005 nan 4.420 nan 0.000 0.226 211 P C 0.918 178.314 177.300 0.161 0.000 1.153 211 P CA 0.722 63.944 63.100 0.203 0.000 0.777 211 P CB -0.007 31.780 31.700 0.144 0.000 0.794 212 L N -1.761 119.534 121.223 0.120 0.000 2.607 212 L HA 0.369 4.730 4.340 0.035 0.000 0.228 212 L C 1.481 178.373 176.870 0.036 0.000 1.123 212 L CA 0.510 55.392 54.840 0.071 0.000 0.890 212 L CB -0.858 41.249 42.059 0.081 0.000 1.103 212 L HN 0.053 nan 8.230 nan 0.000 0.468 213 G N -0.172 108.630 108.800 0.004 0.000 2.143 213 G HA2 -0.339 3.642 3.960 0.035 0.000 0.249 213 G HA3 -0.339 3.642 3.960 0.035 0.000 0.249 213 G C 0.530 175.498 174.900 0.113 0.000 0.981 213 G CA 0.323 45.416 45.100 -0.012 0.000 0.665 213 G HN 0.312 nan 8.290 nan 0.000 0.528 214 S N -0.260 115.520 115.700 0.133 0.000 3.524 214 S HA -0.153 4.338 4.470 0.035 0.000 0.377 214 S C 0.072 174.785 174.600 0.189 0.000 0.949 214 S CA 1.147 59.455 58.200 0.180 0.000 1.264 214 S CB -0.341 62.962 63.200 0.173 0.000 0.918 214 S HN 0.709 nan 8.310 nan 0.000 0.517 215 P HA -0.060 nan 4.420 nan 0.000 0.228 215 P C 0.680 178.057 177.300 0.129 0.000 1.151 215 P CA 1.300 64.487 63.100 0.145 0.000 0.770 215 P CB -0.172 31.593 31.700 0.108 0.000 0.786 216 D N -0.431 120.047 120.400 0.130 0.000 2.325 216 D HA -0.039 4.622 4.640 0.035 0.000 0.225 216 D C 0.839 177.211 176.300 0.121 0.000 1.096 216 D CA -0.307 53.744 54.000 0.084 0.000 0.844 216 D CB -0.670 40.139 40.800 0.014 0.000 0.925 216 D HN 0.260 nan 8.370 nan 0.000 0.513 217 R N 0.555 121.200 120.500 0.242 0.000 2.734 217 R HA 0.245 4.605 4.340 0.035 0.000 0.266 217 R C -2.320 174.102 176.300 0.204 0.000 1.044 217 R CA -1.135 55.176 56.100 0.351 0.000 1.128 217 R CB -0.815 29.687 30.300 0.336 0.000 1.010 217 R HN -0.167 nan 8.270 nan 0.000 0.461 218 P HA -0.113 nan 4.420 nan 0.000 0.264 218 P C 0.095 177.460 177.300 0.108 0.000 1.183 218 P CA 1.379 64.548 63.100 0.116 0.000 0.763 218 P CB -0.065 31.706 31.700 0.117 0.000 0.807 219 W N 0.804 122.152 121.300 0.079 0.000 2.062 219 W HA -0.212 4.468 4.660 0.035 0.000 0.257 219 W C 0.627 177.203 176.519 0.095 0.000 1.024 219 W CA -0.201 57.190 57.345 0.076 0.000 0.471 219 W CB -2.627 26.876 29.460 0.073 0.000 2.039 219 W HN 0.790 nan 8.180 nan 0.000 1.321 220 A N 1.707 124.595 122.820 0.114 0.000 2.567 220 A HA 0.507 4.848 4.320 0.035 0.000 0.240 220 A C 0.369 178.018 177.584 0.109 0.000 1.053 220 A CA 1.148 53.267 52.037 0.137 0.000 0.755 220 A CB 0.062 19.153 19.000 0.151 0.000 0.978 220 A HN 1.000 nan 8.150 nan 0.000 0.507 221 K N 3.906 124.376 120.400 0.118 0.000 2.203 221 K HA 0.484 4.825 4.320 0.035 0.000 0.251 221 K C -2.120 174.522 176.600 0.071 0.000 0.944 221 K CA -1.851 54.486 56.287 0.083 0.000 0.829 221 K CB 1.319 33.865 32.500 0.077 0.000 1.125 221 K HN 0.306 nan 8.250 nan 0.000 0.430 222 P HA -0.233 nan 4.420 nan 0.000 0.217 222 P C 0.593 177.900 177.300 0.012 0.000 1.150 222 P CA 1.320 64.438 63.100 0.029 0.000 0.832 222 P CB 0.237 31.949 31.700 0.020 0.000 0.787 223 E N -0.121 120.086 120.200 0.011 0.000 2.347 223 E HA -0.077 4.294 4.350 0.035 0.000 0.196 223 E C 0.117 176.703 176.600 -0.024 0.000 1.008 223 E CA 0.620 57.015 56.400 -0.009 0.000 0.852 223 E CB -0.909 28.791 29.700 0.000 0.000 0.783 223 E HN 0.272 nan 8.360 nan 0.000 0.505 224 D N 3.016 123.421 120.400 0.010 0.000 2.357 224 D HA 0.164 4.825 4.640 0.035 0.000 0.242 224 D C -2.148 174.058 176.300 -0.156 0.000 1.153 224 D CA -1.582 52.413 54.000 -0.007 0.000 0.918 224 D CB 0.199 41.100 40.800 0.169 0.000 1.181 224 D HN -0.026 nan 8.370 nan 0.000 0.435 225 P HA -0.048 nan 4.420 nan 0.000 0.261 225 P C -0.514 176.613 177.300 -0.289 0.000 1.173 225 P CA 0.353 63.083 63.100 -0.616 0.000 0.760 225 P CB 0.403 31.211 31.700 -1.486 0.000 0.783 226 S N 2.989 118.660 115.700 -0.048 0.000 2.745 226 S HA 0.278 4.769 4.470 0.035 0.000 0.283 226 S C 1.060 175.692 174.600 0.052 0.000 1.170 226 S CA -0.675 57.547 58.200 0.036 0.000 1.119 226 S CB -0.142 63.068 63.200 0.017 0.000 1.035 226 S HN 0.252 nan 8.310 nan 0.000 0.483 227 L N 4.229 125.433 121.223 -0.032 0.000 2.042 227 L HA -0.110 4.250 4.340 0.035 0.000 0.210 227 L C 2.058 178.885 176.870 -0.071 0.000 1.076 227 L CA 1.462 56.190 54.840 -0.186 0.000 0.749 227 L CB -0.346 41.543 42.059 -0.283 0.000 0.893 227 L HN 0.647 nan 8.230 nan 0.000 0.432 228 L N -0.743 120.466 121.223 -0.023 0.000 2.275 228 L HA -0.130 4.230 4.340 0.035 0.000 0.215 228 L C 1.863 178.730 176.870 -0.004 0.000 1.119 228 L CA 0.687 55.524 54.840 -0.004 0.000 0.790 228 L CB -0.172 41.897 42.059 0.016 0.000 0.919 228 L HN 0.255 nan 8.230 nan 0.000 0.443 229 E N -1.268 118.929 120.200 -0.005 0.000 2.526 229 E HA 0.060 4.431 4.350 0.035 0.000 0.208 229 E C -0.077 176.512 176.600 -0.018 0.000 0.997 229 E CA -0.010 56.385 56.400 -0.008 0.000 0.961 229 E CB 0.052 29.749 29.700 -0.004 0.000 1.030 229 E HN 0.194 nan 8.360 nan 0.000 0.483 230 D N 2.662 123.049 120.400 -0.021 0.000 2.401 230 D HA 0.001 4.662 4.640 0.035 0.000 0.254 230 D C -1.417 174.852 176.300 -0.052 0.000 1.192 230 D CA -1.640 52.336 54.000 -0.040 0.000 0.885 230 D CB 1.587 42.366 40.800 -0.034 0.000 1.147 230 D HN -0.089 nan 8.370 nan 0.000 0.478 231 P HA -0.085 nan 4.420 nan 0.000 0.223 231 P C 1.030 178.309 177.300 -0.037 0.000 1.151 231 P CA 0.734 63.809 63.100 -0.041 0.000 0.787 231 P CB 0.426 32.101 31.700 -0.042 0.000 0.788 232 R N -0.340 120.116 120.500 -0.072 0.000 2.090 232 R HA 0.053 4.414 4.340 0.035 0.000 0.228 232 R C 2.509 178.837 176.300 0.046 0.000 1.110 232 R CA 1.043 57.125 56.100 -0.031 0.000 0.973 232 R CB -0.653 29.559 30.300 -0.146 0.000 0.869 232 R HN 0.251 nan 8.270 nan 0.000 0.440 233 I N 0.897 121.479 120.570 0.020 0.000 2.406 233 I HA -0.177 4.014 4.170 0.035 0.000 0.249 233 I C 1.869 178.006 176.117 0.033 0.000 1.122 233 I CA 1.077 62.410 61.300 0.054 0.000 1.431 233 I CB -0.229 37.782 38.000 0.019 0.000 1.087 233 I HN 0.077 nan 8.210 nan 0.000 0.424 234 K N 1.409 121.816 120.400 0.011 0.000 2.103 234 K HA -0.160 4.181 4.320 0.035 0.000 0.207 234 K C 2.277 178.889 176.600 0.019 0.000 1.048 234 K CA 1.582 57.875 56.287 0.009 0.000 0.930 234 K CB -0.264 32.235 32.500 -0.003 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.573 124.408 122.820 0.024 0.000 1.898 235 A HA -0.112 4.228 4.320 0.035 0.000 0.216 235 A C 2.125 179.737 177.584 0.047 0.000 1.181 235 A CA 1.109 53.163 52.037 0.027 0.000 0.620 235 A CB -0.506 18.509 19.000 0.026 0.000 0.819 235 A HN 0.154 nan 8.150 nan 0.000 0.442 236 I N -0.132 120.485 120.570 0.079 0.000 2.226 236 I HA -0.299 3.892 4.170 0.035 0.000 0.245 236 I C 2.986 179.214 176.117 0.185 0.000 1.100 236 I CA 1.052 62.435 61.300 0.138 0.000 1.374 236 I CB -0.429 37.655 38.000 0.139 0.000 1.057 236 I HN 0.369 nan 8.210 nan 0.000 0.413 237 A N 0.910 123.792 122.820 0.103 0.000 1.883 237 A HA -0.209 4.132 4.320 0.035 0.000 0.217 237 A C 2.547 180.154 177.584 0.038 0.000 1.186 237 A CA 2.087 54.158 52.037 0.058 0.000 0.624 237 A CB -0.867 18.139 19.000 0.010 0.000 0.822 237 A HN 0.447 nan 8.150 nan 0.000 0.444 238 A N -0.033 122.800 122.820 0.022 0.000 1.969 238 A HA -0.139 4.201 4.320 0.035 0.000 0.218 238 A C 2.100 179.674 177.584 -0.017 0.000 1.169 238 A CA 1.971 54.006 52.037 -0.004 0.000 0.635 238 A CB -0.458 18.538 19.000 -0.006 0.000 0.810 238 A HN 0.648 nan 8.150 nan 0.000 0.445 239 K N -0.932 119.455 120.400 -0.022 0.000 2.097 239 K HA -0.202 4.139 4.320 0.035 0.000 0.206 239 K C 1.334 177.818 176.600 -0.193 0.000 1.049 239 K CA 1.701 57.922 56.287 -0.110 0.000 0.933 239 K CB -0.330 32.086 32.500 -0.141 0.000 0.717 239 K HN 0.643 nan 8.250 nan 0.000 0.442 240 H N -0.096 118.957 119.070 -0.028 0.000 2.539 240 H HA 0.042 4.619 4.556 0.035 0.000 0.269 240 H C 0.137 175.387 175.328 -0.130 0.000 0.980 240 H CA 0.321 56.334 56.048 -0.057 0.000 1.152 240 H CB 0.203 29.929 29.762 -0.061 0.000 1.407 240 H HN 0.336 nan 8.280 nan 0.000 0.564 241 N N 1.394 120.080 118.700 -0.024 0.000 2.740 241 N HA -0.168 4.593 4.740 0.035 0.000 0.248 241 N C -0.857 174.580 175.510 -0.122 0.000 1.062 241 N CA 0.534 53.549 53.050 -0.058 0.000 0.704 241 N CB -0.516 37.945 38.487 -0.043 0.000 0.968 241 N HN 0.224 nan 8.380 nan 0.000 0.547 242 K N -0.674 119.630 120.400 -0.161 0.000 2.395 242 K HA 0.522 4.863 4.320 0.035 0.000 0.245 242 K C 0.344 176.860 176.600 -0.140 0.000 1.017 242 K CA -0.288 55.843 56.287 -0.260 0.000 0.852 242 K CB 1.073 33.201 32.500 -0.621 0.000 1.311 242 K HN 0.268 nan 8.250 nan 0.000 0.452 243 T N -2.596 111.894 114.554 -0.107 0.000 2.849 243 T HA 0.049 4.420 4.350 0.035 0.000 0.284 243 T C 1.383 176.065 174.700 -0.030 0.000 1.004 243 T CA -0.095 61.977 62.100 -0.047 0.000 1.021 243 T CB 1.045 69.902 68.868 -0.018 0.000 1.013 243 T HN 0.529 nan 8.240 nan 0.000 0.527 244 T N 0.365 114.915 114.554 -0.007 0.000 2.759 244 T HA -0.113 4.258 4.350 0.035 0.000 0.269 244 T C 2.190 176.903 174.700 0.021 0.000 1.042 244 T CA 1.790 63.894 62.100 0.007 0.000 1.140 244 T CB -1.105 67.766 68.868 0.004 0.000 0.864 244 T HN 0.792 nan 8.240 nan 0.000 0.455 245 A N 0.576 123.411 122.820 0.025 0.000 1.933 245 A HA -0.118 4.222 4.320 0.035 0.000 0.218 245 A C 2.274 179.893 177.584 0.058 0.000 1.175 245 A CA 1.826 53.890 52.037 0.045 0.000 0.628 245 A CB -0.678 18.353 19.000 0.051 0.000 0.814 245 A HN 0.687 nan 8.150 nan 0.000 0.444 246 Q N -0.629 119.199 119.800 0.046 0.000 2.079 246 Q HA -0.101 4.260 4.340 0.035 0.000 0.200 246 Q C 2.140 178.245 176.000 0.175 0.000 0.974 246 Q CA 1.590 57.437 55.803 0.073 0.000 0.840 246 Q CB -0.306 28.415 28.738 -0.028 0.000 0.898 246 Q HN 0.491 nan 8.270 nan 0.000 0.430 247 V N 1.043 121.035 119.914 0.130 0.000 2.343 247 V HA -0.259 3.882 4.120 0.035 0.000 0.247 247 V C 2.136 178.316 176.094 0.144 0.000 1.051 247 V CA 1.544 63.952 62.300 0.180 0.000 1.036 247 V CB -0.451 31.429 31.823 0.095 0.000 0.654 247 V HN 0.357 nan 8.190 nan 0.000 0.451 248 L N -0.888 120.399 121.223 0.107 0.000 2.191 248 L HA -0.144 4.216 4.340 0.035 0.000 0.212 248 L C 2.216 179.177 176.870 0.152 0.000 1.103 248 L CA 1.458 56.377 54.840 0.132 0.000 0.769 248 L CB -0.365 41.747 42.059 0.089 0.000 0.908 248 L HN 0.298 nan 8.230 nan 0.000 0.438 249 I N -1.049 119.580 120.570 0.097 0.000 2.480 249 I HA -0.165 4.025 4.170 0.035 0.000 0.251 249 I C 2.657 178.756 176.117 -0.029 0.000 1.124 249 I CA 0.437 61.759 61.300 0.035 0.000 1.444 249 I CB -0.078 37.930 38.000 0.013 0.000 1.098 249 I HN 0.117 nan 8.210 nan 0.000 0.428 250 R N 1.072 121.563 120.500 -0.015 0.000 2.115 250 R HA -0.186 4.175 4.340 0.035 0.000 0.230 250 R C 2.140 178.388 176.300 -0.086 0.000 1.111 250 R CA 1.371 57.374 56.100 -0.161 0.000 0.976 250 R CB -0.796 29.323 30.300 -0.303 0.000 0.870 250 R HN 0.245 nan 8.270 nan 0.000 0.445 251 F N 2.468 122.344 119.950 -0.122 0.000 2.043 251 F HA -0.118 4.430 4.527 0.035 0.000 0.297 251 F C -1.009 174.731 175.800 -0.100 0.000 1.121 251 F CA 1.448 59.389 58.000 -0.099 0.000 1.199 251 F CB -1.207 37.763 39.000 -0.050 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.167 nan 4.420 nan 0.000 0.219 252 P C 1.988 179.127 177.300 -0.269 0.000 1.150 252 P CA 1.898 64.753 63.100 -0.408 0.000 0.814 252 P CB -0.392 31.164 31.700 -0.240 0.000 0.787 253 M N -0.496 118.977 119.600 -0.212 0.000 2.149 253 M HA -0.174 4.327 4.480 0.035 0.000 0.261 253 M C 2.167 178.352 176.300 -0.191 0.000 1.064 253 M CA 1.836 57.017 55.300 -0.199 0.000 1.102 253 M CB -0.864 31.584 32.600 -0.253 0.000 1.369 253 M HN -0.021 nan 8.290 nan 0.000 0.408 254 Q N -0.252 119.427 119.800 -0.201 0.000 2.444 254 Q HA -0.003 4.358 4.340 0.035 0.000 0.206 254 Q C 1.105 177.008 176.000 -0.161 0.000 0.948 254 Q CA 0.419 56.124 55.803 -0.165 0.000 0.946 254 Q CB 0.156 28.811 28.738 -0.139 0.000 1.027 254 Q HN 0.516 nan 8.270 nan 0.000 0.513 255 R N 0.632 121.003 120.500 -0.215 0.000 2.388 255 R HA 0.116 4.477 4.340 0.035 0.000 0.247 255 R C -0.204 176.002 176.300 -0.157 0.000 0.931 255 R CA -0.148 55.829 56.100 -0.204 0.000 1.082 255 R CB 0.270 30.389 30.300 -0.302 0.000 1.135 255 R HN 0.148 nan 8.270 nan 0.000 0.525 256 N N 1.150 119.767 118.700 -0.138 0.000 2.740 256 N HA -0.166 4.595 4.740 0.035 0.000 0.248 256 N C -0.828 174.616 175.510 -0.110 0.000 1.062 256 N CA 0.973 53.957 53.050 -0.109 0.000 0.704 256 N CB -1.246 37.187 38.487 -0.089 0.000 0.968 256 N HN 0.277 nan 8.380 nan 0.000 0.547 257 L N -0.649 120.496 121.223 -0.130 0.000 2.334 257 L HA 0.634 4.995 4.340 0.035 0.000 0.270 257 L C 0.886 177.704 176.870 -0.087 0.000 1.018 257 L CA -1.178 53.594 54.840 -0.113 0.000 0.811 257 L CB 1.406 43.380 42.059 -0.142 0.000 1.271 257 L HN -0.263 nan 8.230 nan 0.000 0.443 258 V N 1.574 121.457 119.914 -0.052 0.000 2.686 258 V HA 0.425 4.566 4.120 0.035 0.000 0.295 258 V C -0.085 176.014 176.094 0.008 0.000 1.057 258 V CA -0.445 61.853 62.300 -0.002 0.000 1.012 258 V CB 2.036 33.883 31.823 0.040 0.000 1.006 258 V HN 0.473 nan 8.190 nan 0.000 0.477 259 V N 6.068 125.995 119.914 0.021 0.000 2.841 259 V HA 0.621 4.762 4.120 0.035 0.000 0.310 259 V C -0.596 175.519 176.094 0.035 0.000 1.090 259 V CA -0.560 61.754 62.300 0.023 0.000 0.930 259 V CB 2.053 33.869 31.823 -0.012 0.000 1.014 259 V HN 0.804 nan 8.190 nan 0.000 0.425 260 I N 4.297 124.903 120.570 0.060 0.000 2.925 260 I HA 0.549 4.740 4.170 0.035 0.000 0.296 260 I C -2.626 173.550 176.117 0.099 0.000 1.413 260 I CA -1.791 59.536 61.300 0.044 0.000 0.932 260 I CB 1.358 39.370 38.000 0.021 0.000 1.873 260 I HN 0.366 nan 8.210 nan 0.000 0.619 261 P HA 0.033 nan 4.420 nan 0.000 0.268 261 P C -0.626 176.748 177.300 0.122 0.000 1.204 261 P CA 0.046 63.225 63.100 0.131 0.000 0.768 261 P CB 1.220 33.004 31.700 0.140 0.000 0.842 262 K N 2.118 122.582 120.400 0.107 0.000 2.172 262 K HA 0.450 4.790 4.320 0.035 0.000 0.276 262 K C -0.801 175.833 176.600 0.057 0.000 1.013 262 K CA -0.302 56.030 56.287 0.075 0.000 0.913 262 K CB 0.824 33.376 32.500 0.086 0.000 1.055 262 K HN 0.485 nan 8.250 nan 0.000 0.461 263 S N 2.111 117.822 115.700 0.019 0.000 2.537 263 S HA 0.361 4.851 4.470 0.035 0.000 0.270 263 S C -0.263 174.321 174.600 -0.027 0.000 1.142 263 S CA -0.527 57.678 58.200 0.008 0.000 0.870 263 S CB 1.212 64.429 63.200 0.029 0.000 1.112 263 S HN 0.417 nan 8.310 nan 0.000 0.466 264 V N 0.642 120.540 119.914 -0.026 0.000 3.380 264 V HA 0.465 4.605 4.120 0.035 0.000 0.307 264 V C 0.256 176.335 176.094 -0.026 0.000 1.434 264 V CA -0.025 62.252 62.300 -0.037 0.000 1.075 264 V CB 0.125 31.922 31.823 -0.043 0.000 0.954 264 V HN 0.683 nan 8.190 nan 0.000 0.444 265 T N 3.653 118.200 114.554 -0.012 0.000 2.738 265 T HA 0.375 4.746 4.350 0.035 0.000 0.298 265 T C -1.719 172.983 174.700 0.004 0.000 0.962 265 T CA -0.687 61.412 62.100 -0.002 0.000 0.972 265 T CB 1.633 70.507 68.868 0.009 0.000 0.928 265 T HN 0.193 nan 8.240 nan 0.000 0.474 266 P HA -0.205 nan 4.420 nan 0.000 0.216 266 P C 1.505 178.822 177.300 0.028 0.000 1.154 266 P CA 1.035 64.139 63.100 0.006 0.000 0.865 266 P CB 0.246 31.947 31.700 0.002 0.000 0.789 267 E N -0.086 120.132 120.200 0.030 0.000 2.150 267 E HA -0.178 4.193 4.350 0.035 0.000 0.193 267 E C 1.957 178.594 176.600 0.062 0.000 0.985 267 E CA 1.247 57.673 56.400 0.043 0.000 0.814 267 E CB -0.658 29.062 29.700 0.033 0.000 0.752 267 E HN 0.117 nan 8.360 nan 0.000 0.466 268 R N 0.189 120.723 120.500 0.057 0.000 2.075 268 R HA 0.122 4.483 4.340 0.035 0.000 0.226 268 R C 2.489 178.859 176.300 0.117 0.000 1.114 268 R CA 1.359 57.504 56.100 0.076 0.000 0.972 268 R CB -0.392 29.944 30.300 0.059 0.000 0.869 268 R HN 0.240 nan 8.270 nan 0.000 0.437 269 I N 0.872 121.499 120.570 0.095 0.000 2.151 269 I HA -0.345 3.846 4.170 0.035 0.000 0.243 269 I C 2.596 178.884 176.117 0.284 0.000 1.080 269 I CA 1.618 62.998 61.300 0.134 0.000 1.339 269 I CB -0.423 37.568 38.000 -0.016 0.000 1.039 269 I HN 0.218 nan 8.210 nan 0.000 0.409 270 A N 0.129 123.065 122.820 0.194 0.000 1.898 270 A HA -0.267 4.074 4.320 0.035 0.000 0.216 270 A C 2.345 180.067 177.584 0.230 0.000 1.181 270 A CA 1.907 54.073 52.037 0.215 0.000 0.620 270 A CB -0.706 18.371 19.000 0.129 0.000 0.819 270 A HN 0.546 nan 8.150 nan 0.000 0.442 271 E N 0.015 120.316 120.200 0.168 0.000 2.085 271 E HA -0.261 4.109 4.350 0.035 0.000 0.194 271 E C 1.506 178.199 176.600 0.155 0.000 0.994 271 E CA 1.534 58.014 56.400 0.133 0.000 0.801 271 E CB -0.227 29.526 29.700 0.089 0.000 0.743 271 E HN 0.525 nan 8.360 nan 0.000 0.453 272 N N -0.210 118.609 118.700 0.198 0.000 2.364 272 N HA -0.131 4.630 4.740 0.035 0.000 0.183 272 N C 1.236 176.859 175.510 0.189 0.000 1.022 272 N CA 0.710 53.877 53.050 0.196 0.000 0.883 272 N CB -0.329 38.310 38.487 0.255 0.000 0.965 272 N HN 0.231 nan 8.380 nan 0.000 0.438 273 F N 1.326 121.324 119.950 0.079 0.000 2.615 273 F HA 0.148 4.696 4.527 0.034 0.000 0.297 273 F C 0.612 176.473 175.800 0.102 0.000 1.124 273 F CA 0.358 58.348 58.000 -0.017 0.000 1.451 273 F CB 0.247 39.199 39.000 -0.079 0.000 1.103 273 F HN -0.194 nan 8.300 nan 0.000 0.569 274 K N 1.236 121.734 120.400 0.163 0.000 3.006 274 K HA 0.143 4.484 4.320 0.035 0.000 0.265 274 K C 0.423 177.069 176.600 0.078 0.000 1.279 274 K CA 0.181 56.548 56.287 0.133 0.000 1.229 274 K CB -0.083 32.496 32.500 0.133 0.000 1.555 274 K HN 0.207 nan 8.250 nan 0.000 0.300 275 V N -2.950 116.926 119.914 -0.062 0.000 3.166 275 V HA 0.232 4.372 4.120 0.035 0.000 0.332 275 V C 0.288 176.160 176.094 -0.369 0.000 1.434 275 V CA -0.258 61.975 62.300 -0.112 0.000 1.121 275 V CB -0.646 31.004 31.823 -0.288 0.000 1.062 275 V HN 0.262 nan 8.190 nan 0.000 0.489 276 F N 1.993 121.897 119.950 -0.076 0.000 2.653 276 F HA 0.383 4.931 4.527 0.034 0.000 0.304 276 F C 1.225 177.007 175.800 -0.031 0.000 1.092 276 F CA -0.092 57.838 58.000 -0.117 0.000 1.279 276 F CB 0.599 39.495 39.000 -0.175 0.000 1.044 276 F HN 0.364 nan 8.300 nan 0.000 0.564 277 D N -0.068 120.462 120.400 0.216 0.000 2.538 277 D HA 0.127 4.788 4.640 0.035 0.000 0.231 277 D C -0.094 176.368 176.300 0.270 0.000 1.229 277 D CA -0.099 54.021 54.000 0.200 0.000 0.828 277 D CB -0.521 40.384 40.800 0.174 0.000 1.035 277 D HN 0.187 nan 8.370 nan 0.000 0.495 278 F N -1.181 118.760 119.950 -0.014 0.000 2.686 278 F HA 0.783 5.331 4.527 0.035 0.000 0.311 278 F C -1.648 174.116 175.800 -0.060 0.000 1.128 278 F CA -1.495 56.495 58.000 -0.017 0.000 0.946 278 F CB 1.464 40.451 39.000 -0.022 0.000 1.336 278 F HN -0.240 nan 8.300 nan 0.000 0.457 279 E N 2.159 122.268 120.200 -0.152 0.000 2.224 279 E HA 0.547 4.918 4.350 0.035 0.000 0.265 279 E C -1.670 174.822 176.600 -0.180 0.000 0.878 279 E CA -0.497 55.751 56.400 -0.255 0.000 0.759 279 E CB 1.551 31.205 29.700 -0.078 0.000 1.164 279 E HN 0.823 nan 8.360 nan 0.000 0.414 280 L N 3.133 124.179 121.223 -0.295 0.000 2.426 280 L HA 0.293 4.654 4.340 0.035 0.000 0.271 280 L C 0.683 177.559 176.870 0.010 0.000 1.169 280 L CA -0.383 54.383 54.840 -0.123 0.000 0.836 280 L CB 0.811 42.803 42.059 -0.112 0.000 1.112 280 L HN 0.649 nan 8.230 nan 0.000 0.465 281 S N 1.013 116.775 115.700 0.102 0.000 2.624 281 S HA 0.143 4.634 4.470 0.035 0.000 0.263 281 S C 1.111 175.732 174.600 0.035 0.000 1.287 281 S CA -0.553 57.688 58.200 0.068 0.000 0.990 281 S CB 1.407 64.657 63.200 0.083 0.000 0.950 281 S HN 0.591 nan 8.310 nan 0.000 0.561 282 S N 0.332 116.044 115.700 0.020 0.000 2.383 282 S HA -0.186 4.305 4.470 0.035 0.000 0.229 282 S C 1.946 176.552 174.600 0.011 0.000 1.030 282 S CA 1.540 59.747 58.200 0.011 0.000 1.002 282 S CB -0.584 62.618 63.200 0.004 0.000 0.829 282 S HN 0.831 nan 8.310 nan 0.000 0.467 283 Q N 0.773 120.581 119.800 0.013 0.000 2.119 283 Q HA -0.167 4.194 4.340 0.035 0.000 0.201 283 Q C 1.220 177.217 176.000 -0.005 0.000 0.972 283 Q CA 1.391 57.196 55.803 0.003 0.000 0.847 283 Q CB -0.076 28.668 28.738 0.010 0.000 0.903 283 Q HN 0.394 nan 8.270 nan 0.000 0.433 284 D N 0.075 120.488 120.400 0.022 0.000 2.123 284 D HA -0.185 4.476 4.640 0.035 0.000 0.196 284 D C 1.919 178.191 176.300 -0.047 0.000 0.992 284 D CA 1.205 55.214 54.000 0.015 0.000 0.833 284 D CB -0.067 40.788 40.800 0.091 0.000 0.954 284 D HN 0.341 nan 8.370 nan 0.000 0.455 285 M N 0.417 120.020 119.600 0.005 0.000 2.086 285 M HA -0.091 4.410 4.480 0.035 0.000 0.261 285 M C 2.279 178.587 176.300 0.013 0.000 1.067 285 M CA 1.168 56.508 55.300 0.066 0.000 1.116 285 M CB -1.359 31.305 32.600 0.107 0.000 1.348 285 M HN -0.057 nan 8.290 nan 0.000 0.407 286 T N 0.575 115.117 114.554 -0.019 0.000 2.788 286 T HA -0.107 4.264 4.350 0.035 0.000 0.268 286 T C 1.847 176.464 174.700 -0.138 0.000 1.044 286 T CA 1.866 63.938 62.100 -0.046 0.000 1.139 286 T CB -0.302 68.548 68.868 -0.030 0.000 0.867 286 T HN 0.408 nan 8.240 nan 0.000 0.454 287 T N 2.347 116.790 114.554 -0.185 0.000 2.708 287 T HA 0.030 4.401 4.350 0.035 0.000 0.266 287 T C 1.970 176.211 174.700 -0.766 0.000 1.037 287 T CA 0.906 62.801 62.100 -0.342 0.000 1.146 287 T CB -0.458 68.284 68.868 -0.209 0.000 0.865 287 T HN 0.244 nan 8.240 nan 0.000 0.435 288 L N 0.397 121.221 121.223 -0.665 0.000 2.083 288 L HA -0.037 4.324 4.340 0.035 0.000 0.209 288 L C 2.375 178.857 176.870 -0.648 0.000 1.083 288 L CA 1.006 55.298 54.840 -0.914 0.000 0.752 288 L CB -0.536 40.849 42.059 -1.125 0.000 0.899 288 L HN 0.248 nan 8.230 nan 0.000 0.433 289 L N -0.583 120.474 121.223 -0.276 0.000 2.275 289 L HA -0.162 4.199 4.340 0.035 0.000 0.215 289 L C 2.684 179.520 176.870 -0.056 0.000 1.119 289 L CA 1.226 56.064 54.840 -0.004 0.000 0.790 289 L CB -0.476 41.632 42.059 0.080 0.000 0.919 289 L HN 0.382 nan 8.230 nan 0.000 0.443 290 S N -1.446 114.134 115.700 -0.201 0.000 2.515 290 S HA -0.128 4.363 4.470 0.035 0.000 0.231 290 S C 1.587 176.259 174.600 0.120 0.000 0.987 290 S CA 0.346 58.504 58.200 -0.069 0.000 0.936 290 S CB -0.398 62.750 63.200 -0.086 0.000 0.766 290 S HN 0.370 nan 8.310 nan 0.000 0.528 291 Y N 2.072 122.415 120.300 0.073 0.000 2.529 291 Y HA 0.354 4.925 4.550 0.034 0.000 0.290 291 Y C 0.981 177.005 175.900 0.207 0.000 1.177 291 Y CA -1.576 56.607 58.100 0.139 0.000 1.305 291 Y CB -1.660 36.912 38.460 0.186 0.000 1.047 291 Y HN 0.333 nan 8.280 nan 0.000 0.522 292 N N 1.653 120.529 118.700 0.293 0.000 2.357 292 N HA -0.094 4.667 4.740 0.035 0.000 0.257 292 N C 0.684 176.312 175.510 0.197 0.000 1.250 292 N CA 0.520 53.721 53.050 0.251 0.000 0.862 292 N CB 0.452 39.032 38.487 0.154 0.000 1.066 292 N HN 0.027 nan 8.380 nan 0.000 0.468 293 R N 2.128 122.756 120.500 0.214 0.000 2.549 293 R HA 0.165 4.525 4.340 0.035 0.000 0.399 293 R C -0.439 175.971 176.300 0.182 0.000 0.964 293 R CA -0.397 55.787 56.100 0.139 0.000 1.173 293 R CB -0.512 29.805 30.300 0.028 0.000 1.535 293 R HN 0.655 nan 8.270 nan 0.000 0.551 294 N N 0.608 119.428 118.700 0.199 0.000 2.727 294 N HA -0.216 4.544 4.740 0.035 0.000 0.249 294 N C -0.901 174.755 175.510 0.243 0.000 1.048 294 N CA 0.845 53.997 53.050 0.170 0.000 0.714 294 N CB -1.319 37.240 38.487 0.119 0.000 0.959 294 N HN 0.365 nan 8.380 nan 0.000 0.544 295 W N 1.611 122.990 121.300 0.133 0.000 2.316 295 W HA 0.398 5.081 4.660 0.037 0.000 0.308 295 W C 0.416 177.060 176.519 0.208 0.000 1.106 295 W CA -0.746 56.695 57.345 0.160 0.000 1.262 295 W CB 0.494 30.066 29.460 0.187 0.000 1.233 295 W HN 0.003 nan 8.180 nan 0.000 0.447 296 R N 4.977 125.289 120.500 -0.312 0.000 2.338 296 R HA 0.291 4.651 4.340 0.035 0.000 0.317 296 R C 0.862 176.815 176.300 -0.579 0.000 0.968 296 R CA -0.184 55.703 56.100 -0.356 0.000 0.849 296 R CB 1.453 31.596 30.300 -0.261 0.000 1.128 296 R HN 0.579 nan 8.270 nan 0.000 0.448 297 V N 0.709 120.322 119.914 -0.502 0.000 3.174 297 V HA 0.140 4.280 4.120 0.035 0.000 0.254 297 V C 0.506 176.532 176.094 -0.113 0.000 1.120 297 V CA 0.305 62.350 62.300 -0.424 0.000 1.114 297 V CB 0.507 32.105 31.823 -0.374 0.000 0.756 297 V HN 0.668 nan 8.190 nan 0.000 0.467 298 C N 1.860 121.166 119.300 0.011 0.000 2.621 298 C HA 0.862 5.343 4.460 0.035 0.000 0.272 298 C C 1.253 176.456 174.990 0.355 0.000 1.119 298 C CA 0.144 59.274 59.018 0.187 0.000 1.593 298 C CB -0.403 27.495 27.740 0.262 0.000 1.749 298 C HN 0.631 nan 8.230 nan 0.000 0.420 299 A N 3.691 126.691 122.820 0.301 0.000 2.390 299 A HA 0.351 4.692 4.320 0.035 0.000 0.232 299 A C 1.237 179.155 177.584 0.557 0.000 1.233 299 A CA -0.028 52.291 52.037 0.469 0.000 0.907 299 A CB -0.165 19.009 19.000 0.289 0.000 0.967 299 A HN 1.008 nan 8.150 nan 0.000 0.512 300 L N -0.201 121.210 121.223 0.312 0.000 3.739 300 L HA -0.235 4.126 4.340 0.035 0.000 0.442 300 L C 0.984 177.967 176.870 0.189 0.000 1.241 300 L CA 0.088 54.986 54.840 0.097 0.000 0.819 300 L CB -1.366 40.503 42.059 -0.316 0.000 1.679 300 L HN 0.546 nan 8.230 nan 0.000 0.889 301 L N -0.327 120.981 121.223 0.141 0.000 2.131 301 L HA -0.203 4.158 4.340 0.035 0.000 0.210 301 L C 2.344 179.200 176.870 -0.025 0.000 1.092 301 L CA 1.823 56.699 54.840 0.061 0.000 0.759 301 L CB -0.313 41.782 42.059 0.060 0.000 0.903 301 L HN 0.752 nan 8.230 nan 0.000 0.435 302 S N -1.702 113.984 115.700 -0.023 0.000 2.465 302 S HA -0.157 4.333 4.470 0.035 0.000 0.241 302 S C 1.386 175.959 174.600 -0.044 0.000 1.000 302 S CA 0.775 58.945 58.200 -0.050 0.000 0.964 302 S CB -0.701 62.441 63.200 -0.096 0.000 0.763 302 S HN 0.475 nan 8.310 nan 0.000 0.512 303 C N 2.537 121.818 119.300 -0.032 0.000 2.863 303 C HA 0.382 4.863 4.460 0.035 0.000 0.284 303 C C 2.307 177.210 174.990 -0.145 0.000 1.426 303 C CA -0.139 58.868 59.018 -0.018 0.000 1.782 303 C CB -1.372 26.408 27.740 0.067 0.000 2.554 303 C HN 0.810 nan 8.230 nan 0.000 0.566 304 T N -1.466 112.851 114.554 -0.395 0.000 3.051 304 T HA -0.103 4.268 4.350 0.035 0.000 0.269 304 T C 1.551 176.139 174.700 -0.186 0.000 1.127 304 T CA 1.654 63.291 62.100 -0.772 0.000 1.107 304 T CB -0.277 68.265 68.868 -0.543 0.000 0.898 304 T HN 0.580 nan 8.240 nan 0.000 0.517 305 S N -0.398 115.265 115.700 -0.061 0.000 2.535 305 S HA 0.098 4.589 4.470 0.035 0.000 0.214 305 S C 0.693 175.332 174.600 0.066 0.000 0.980 305 S CA -0.697 57.511 58.200 0.012 0.000 0.907 305 S CB -0.646 62.541 63.200 -0.022 0.000 0.790 305 S HN 0.663 nan 8.310 nan 0.000 0.510 306 H N 2.480 121.553 119.070 0.005 0.000 2.764 306 H HA 0.224 4.799 4.556 0.031 0.000 0.341 306 H C 1.325 176.695 175.328 0.070 0.000 1.072 306 H CA 0.736 56.806 56.048 0.037 0.000 1.444 306 H CB 1.263 31.062 29.762 0.060 0.000 1.458 306 H HN 0.307 nan 8.280 nan 0.000 0.572 307 K N 3.027 123.416 120.400 -0.018 0.000 2.052 307 K HA -0.196 4.145 4.320 0.035 0.000 0.215 307 K C 0.540 177.225 176.600 0.142 0.000 1.053 307 K CA 2.348 58.658 56.287 0.038 0.000 0.934 307 K CB 0.104 32.565 32.500 -0.066 0.000 0.717 307 K HN 0.619 nan 8.250 nan 0.000 0.450 308 D N -0.494 120.042 120.400 0.226 0.000 2.325 308 D HA -0.058 4.603 4.640 0.035 0.000 0.225 308 D C -0.454 175.837 176.300 -0.016 0.000 1.096 308 D CA -0.135 53.908 54.000 0.072 0.000 0.844 308 D CB -0.219 40.597 40.800 0.026 0.000 0.925 308 D HN 0.248 nan 8.370 nan 0.000 0.513 309 Y N 3.596 123.864 120.300 -0.053 0.000 2.802 309 Y HA -0.035 4.534 4.550 0.031 0.000 0.333 309 Y C -1.262 174.421 175.900 -0.362 0.000 1.244 309 Y CA -1.157 56.792 58.100 -0.251 0.000 1.558 309 Y CB 0.921 39.217 38.460 -0.274 0.000 1.233 309 Y HN -0.043 nan 8.280 nan 0.000 0.547 310 P HA -0.053 nan 4.420 nan 0.000 0.235 310 P C 0.036 176.966 177.300 -0.617 0.000 1.177 310 P CA 0.942 63.561 63.100 -0.800 0.000 0.785 310 P CB 0.208 31.369 31.700 -0.899 0.000 0.885 311 F N -0.970 118.543 119.950 -0.729 0.000 2.730 311 F HA 0.244 4.795 4.527 0.040 0.000 0.295 311 F C 1.825 177.655 175.800 0.050 0.000 1.143 311 F CA -0.548 57.293 58.000 -0.266 0.000 1.367 311 F CB -0.935 37.950 39.000 -0.191 0.000 0.970 311 F HN -0.021 nan 8.300 nan 0.000 0.514 312 H N -0.943 118.304 119.070 0.296 0.000 2.465 312 H HA 0.107 4.684 4.556 0.034 0.000 0.289 312 H C 0.803 176.215 175.328 0.139 0.000 1.022 312 H CA 0.415 56.612 56.048 0.248 0.000 1.340 312 H CB 0.186 30.077 29.762 0.214 0.000 1.437 312 H HN 0.017 nan 8.280 nan 0.000 0.539 313 E N 1.829 122.146 120.200 0.195 0.000 2.415 313 E HA -0.060 4.311 4.350 0.035 0.000 0.263 313 E C 1.244 177.905 176.600 0.102 0.000 0.995 313 E CA 0.140 56.585 56.400 0.075 0.000 0.915 313 E CB 0.644 30.323 29.700 -0.035 0.000 0.951 313 E HN 0.400 nan 8.360 nan 0.000 0.449 314 E N 2.629 122.889 120.200 0.100 0.000 2.209 314 E HA -0.152 4.219 4.350 0.035 0.000 0.196 314 E C 0.193 176.959 176.600 0.278 0.000 0.993 314 E CA 0.847 57.352 56.400 0.175 0.000 0.819 314 E CB 0.122 29.933 29.700 0.185 0.000 0.745 314 E HN 0.406 nan 8.360 nan 0.000 0.477 315 F N 0.000 119.966 119.950 0.026 0.000 2.286 315 F HA 0.000 4.549 4.527 0.037 0.000 0.279 315 F CA 0.000 58.021 58.000 0.035 0.000 1.383 315 F CB 0.000 39.005 39.000 0.009 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574