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 3q65_1_B DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.329 176.300 0.049 0.000 1.140 0 M CA 0.000 55.307 55.300 0.013 0.000 0.988 0 M CB 0.000 32.610 32.600 0.016 0.000 1.302 1 A N 2.246 125.077 122.820 0.018 0.000 2.477 1 A HA 0.520 4.747 4.320 -0.154 0.000 0.246 1 A C 1.060 178.668 177.584 0.040 0.000 1.078 1 A CA 0.459 52.501 52.037 0.009 0.000 0.770 1 A CB 0.096 19.091 19.000 -0.008 0.000 1.011 1 A HN 1.376 nan 8.150 nan 0.000 0.494 2 S N 2.236 117.934 115.700 -0.003 0.000 2.522 2 S HA 0.076 4.454 4.470 -0.154 0.000 0.227 2 S C 0.763 175.377 174.600 0.024 0.000 0.986 2 S CA 0.397 58.599 58.200 0.002 0.000 0.929 2 S CB -0.064 63.009 63.200 -0.211 0.000 0.769 2 S HN 0.731 nan 8.310 nan 0.000 0.529 3 R N -0.433 120.066 120.500 -0.002 0.000 2.836 3 R HA 0.732 4.979 4.340 -0.154 0.000 0.269 3 R C -1.491 174.789 176.300 -0.034 0.000 1.010 3 R CA -0.783 55.304 56.100 -0.023 0.000 0.930 3 R CB 1.815 32.098 30.300 -0.028 0.000 1.218 3 R HN 0.314 nan 8.270 nan 0.000 0.473 4 I N 1.246 121.779 120.570 -0.061 0.000 2.608 4 I HA 0.345 4.422 4.170 -0.154 0.000 0.295 4 I C -1.023 175.060 176.117 -0.057 0.000 1.049 4 I CA -1.009 60.258 61.300 -0.055 0.000 1.063 4 I CB 1.722 39.685 38.000 -0.060 0.000 1.248 4 I HN 0.486 nan 8.210 nan 0.000 0.424 5 L N 7.710 128.913 121.223 -0.033 0.000 2.360 5 L HA 0.337 4.584 4.340 -0.154 0.000 0.276 5 L C -0.763 176.100 176.870 -0.012 0.000 1.121 5 L CA -0.257 54.573 54.840 -0.016 0.000 0.845 5 L CB 0.586 42.640 42.059 -0.009 0.000 1.143 5 L HN 0.615 nan 8.230 nan 0.000 0.452 6 L N 4.438 125.665 121.223 0.006 0.000 2.421 6 L HA 0.207 4.455 4.340 -0.154 0.000 0.263 6 L C 1.607 178.497 176.870 0.033 0.000 1.122 6 L CA -0.407 54.447 54.840 0.024 0.000 0.804 6 L CB 1.018 43.113 42.059 0.059 0.000 1.150 6 L HN 0.685 nan 8.230 nan 0.000 0.457 7 N N 0.729 119.453 118.700 0.039 0.000 2.609 7 N HA -0.172 4.476 4.740 -0.154 0.000 0.190 7 N C 0.647 176.195 175.510 0.063 0.000 1.157 7 N CA 0.643 53.719 53.050 0.044 0.000 0.918 7 N CB -0.258 38.256 38.487 0.045 0.000 0.978 7 N HN 0.701 nan 8.380 nan 0.000 0.448 8 N N 0.264 119.006 118.700 0.070 0.000 2.336 8 N HA 0.046 4.693 4.740 -0.154 0.000 0.189 8 N C 1.222 176.762 175.510 0.050 0.000 1.113 8 N CA 0.833 53.925 53.050 0.069 0.000 0.858 8 N CB 0.032 38.556 38.487 0.061 0.000 0.970 8 N HN 0.366 nan 8.380 nan 0.000 0.471 9 G N -1.100 107.727 108.800 0.045 0.000 2.175 9 G HA2 -0.169 3.699 3.960 -0.154 0.000 0.244 9 G HA3 -0.169 3.699 3.960 -0.154 0.000 0.244 9 G C 0.204 175.127 174.900 0.040 0.000 0.982 9 G CA 0.204 45.324 45.100 0.034 0.000 0.641 9 G HN 0.811 nan 8.290 nan 0.000 0.527 10 A N 0.104 122.961 122.820 0.063 0.000 2.302 10 A HA 0.702 4.930 4.320 -0.154 0.000 0.285 10 A C 0.387 178.025 177.584 0.090 0.000 1.105 10 A CA -0.130 51.964 52.037 0.096 0.000 0.816 10 A CB 0.553 19.648 19.000 0.158 0.000 1.067 10 A HN 0.298 nan 8.150 nan 0.000 0.489 11 K N 1.614 122.066 120.400 0.087 0.000 2.253 11 K HA 0.318 4.546 4.320 -0.154 0.000 0.277 11 K C -0.706 175.863 176.600 -0.053 0.000 1.053 11 K CA 0.008 56.307 56.287 0.020 0.000 0.892 11 K CB 1.377 33.887 32.500 0.018 0.000 1.102 11 K HN 0.784 nan 8.250 nan 0.000 0.469 12 M N 5.384 124.832 119.600 -0.253 0.000 2.144 12 M HA 0.262 4.649 4.480 -0.154 0.000 0.356 12 M C -2.425 173.632 176.300 -0.404 0.000 1.217 12 M CA -1.770 53.093 55.300 -0.729 0.000 1.087 12 M CB 1.006 33.110 32.600 -0.827 0.000 1.609 12 M HN 0.185 nan 8.290 nan 0.000 0.467 13 P HA 0.044 nan 4.420 nan 0.000 0.268 13 P C 0.355 177.707 177.300 0.087 0.000 1.204 13 P CA 0.059 63.143 63.100 -0.027 0.000 0.768 13 P CB 0.188 31.960 31.700 0.120 0.000 0.842 14 I N 0.474 121.105 120.570 0.100 0.000 3.251 14 I HA 0.118 4.196 4.170 -0.154 0.000 0.277 14 I C 0.231 176.419 176.117 0.118 0.000 1.268 14 I CA 0.827 62.181 61.300 0.090 0.000 1.449 14 I CB -0.083 37.944 38.000 0.044 0.000 1.083 14 I HN 0.083 nan 8.210 nan 0.000 0.464 15 L N 2.103 123.429 121.223 0.172 0.000 2.325 15 L HA 0.865 5.112 4.340 -0.154 0.000 0.281 15 L C -0.102 176.864 176.870 0.159 0.000 1.004 15 L CA -0.218 54.691 54.840 0.115 0.000 0.823 15 L CB 1.349 43.442 42.059 0.056 0.000 1.236 15 L HN 0.144 nan 8.230 nan 0.000 0.415 16 G N 3.689 112.472 108.800 -0.028 0.000 2.658 16 G HA2 0.549 4.417 3.960 -0.154 0.000 0.292 16 G HA3 0.549 4.417 3.960 -0.154 0.000 0.292 16 G C -2.006 172.959 174.900 0.107 0.000 1.320 16 G CA -0.778 44.200 45.100 -0.203 0.000 0.933 16 G HN 0.579 nan 8.290 nan 0.000 0.476 17 L N 1.291 122.559 121.223 0.076 0.000 2.275 17 L HA 0.708 4.955 4.340 -0.154 0.000 0.288 17 L C 0.814 177.685 176.870 0.002 0.000 1.046 17 L CA -0.193 54.626 54.840 -0.035 0.000 0.805 17 L CB 0.937 42.850 42.059 -0.243 0.000 1.193 17 L HN 0.637 nan 8.230 nan 0.000 0.426 18 G N 1.789 110.606 108.800 0.030 0.000 2.476 18 G HA2 0.454 4.322 3.960 -0.154 0.000 0.286 18 G HA3 0.454 4.322 3.960 -0.154 0.000 0.286 18 G C 0.228 175.153 174.900 0.043 0.000 1.177 18 G CA 0.288 45.432 45.100 0.073 0.000 0.870 18 G HN 0.786 nan 8.290 nan 0.000 0.528 19 T N -2.904 111.695 114.554 0.074 0.000 3.403 19 T HA 0.076 4.334 4.350 -0.154 0.000 0.308 19 T C -0.243 174.402 174.700 -0.092 0.000 0.952 19 T CA -0.532 61.592 62.100 0.039 0.000 0.970 19 T CB -0.267 68.684 68.868 0.139 0.000 1.189 19 T HN 0.456 nan 8.240 nan 0.000 0.528 20 W N 3.550 124.481 121.300 -0.614 0.000 2.253 20 W HA 0.497 5.112 4.660 -0.074 0.000 0.322 20 W C 0.566 176.829 176.519 -0.427 0.000 1.342 20 W CA -0.475 56.265 57.345 -1.009 0.000 1.218 20 W CB 0.199 28.997 29.460 -1.104 0.000 1.205 20 W HN 0.441 nan 8.180 nan 0.000 0.551 21 K N 2.175 122.242 120.400 -0.555 0.000 3.500 21 K HA -0.190 4.038 4.320 -0.154 0.000 0.313 21 K C 0.159 176.594 176.600 -0.275 0.000 1.338 21 K CA 1.062 57.032 56.287 -0.528 0.000 0.963 21 K CB -1.777 30.233 32.500 -0.817 0.000 1.267 21 K HN 0.354 nan 8.250 nan 0.000 0.448 22 S N 2.150 117.746 115.700 -0.172 0.000 2.405 22 S HA 0.236 4.614 4.470 -0.154 0.000 0.291 22 S C -2.209 172.359 174.600 -0.053 0.000 1.137 22 S CA -0.998 57.143 58.200 -0.099 0.000 1.061 22 S CB 0.709 63.872 63.200 -0.061 0.000 1.001 22 S HN 0.002 nan 8.310 nan 0.000 0.507 23 P HA 0.132 nan 4.420 nan 0.000 0.269 23 P C -1.919 175.376 177.300 -0.008 0.000 1.209 23 P CA -1.243 61.840 63.100 -0.030 0.000 0.776 23 P CB 0.091 31.768 31.700 -0.037 0.000 0.876 24 P HA -0.167 nan 4.420 nan 0.000 0.216 24 P C 1.410 178.715 177.300 0.008 0.000 1.150 24 P CA 1.917 65.027 63.100 0.017 0.000 0.843 24 P CB -0.371 31.345 31.700 0.026 0.000 0.787 25 G N -1.237 107.564 108.800 0.001 0.000 2.744 25 G HA2 -0.146 3.722 3.960 -0.154 0.000 0.211 25 G HA3 -0.146 3.722 3.960 -0.154 0.000 0.211 25 G C 1.393 176.288 174.900 -0.009 0.000 1.143 25 G CA 0.324 45.423 45.100 -0.002 0.000 0.788 25 G HN 0.270 nan 8.290 nan 0.000 0.534 26 Q N -0.801 118.990 119.800 -0.014 0.000 2.288 26 Q HA 0.182 4.430 4.340 -0.154 0.000 0.256 26 Q C 2.276 178.263 176.000 -0.023 0.000 0.835 26 Q CA -0.019 55.771 55.803 -0.021 0.000 0.958 26 Q CB 0.375 29.095 28.738 -0.031 0.000 1.125 26 Q HN 0.311 nan 8.270 nan 0.000 0.513 27 V N 1.282 121.187 119.914 -0.016 0.000 2.626 27 V HA -0.174 3.854 4.120 -0.154 0.000 0.252 27 V C 1.828 177.914 176.094 -0.013 0.000 1.067 27 V CA 2.069 64.361 62.300 -0.014 0.000 1.081 27 V CB -0.148 31.678 31.823 0.005 0.000 0.686 27 V HN 0.339 nan 8.190 nan 0.000 0.468 28 T N -0.131 114.418 114.554 -0.008 0.000 2.732 28 T HA -0.158 4.099 4.350 -0.154 0.000 0.261 28 T C 1.777 176.467 174.700 -0.016 0.000 1.040 28 T CA 1.673 63.768 62.100 -0.007 0.000 1.145 28 T CB -0.168 68.698 68.868 -0.002 0.000 0.866 28 T HN 0.583 nan 8.240 nan 0.000 0.427 29 E N 1.639 121.828 120.200 -0.018 0.000 2.153 29 E HA -0.049 4.209 4.350 -0.154 0.000 0.194 29 E C 2.111 178.690 176.600 -0.035 0.000 0.988 29 E CA 1.312 57.699 56.400 -0.022 0.000 0.811 29 E CB -0.507 29.181 29.700 -0.019 0.000 0.746 29 E HN 0.425 nan 8.360 nan 0.000 0.466 30 A N 0.126 122.921 122.820 -0.042 0.000 1.845 30 A HA -0.164 4.063 4.320 -0.154 0.000 0.215 30 A C 2.526 180.058 177.584 -0.088 0.000 1.195 30 A CA 1.838 53.836 52.037 -0.066 0.000 0.616 30 A CB -1.008 17.952 19.000 -0.066 0.000 0.832 30 A HN 0.198 nan 8.150 nan 0.000 0.443 31 V N 0.452 120.327 119.914 -0.065 0.000 2.392 31 V HA -0.293 3.735 4.120 -0.154 0.000 0.249 31 V C 2.480 178.543 176.094 -0.053 0.000 1.059 31 V CA 2.376 64.638 62.300 -0.063 0.000 1.051 31 V CB -0.719 31.089 31.823 -0.025 0.000 0.658 31 V HN 0.531 nan 8.190 nan 0.000 0.455 32 K N -0.356 120.022 120.400 -0.038 0.000 2.057 32 K HA -0.107 4.121 4.320 -0.154 0.000 0.206 32 K C 2.091 178.671 176.600 -0.033 0.000 1.050 32 K CA 1.337 57.608 56.287 -0.027 0.000 0.935 32 K CB -0.389 32.100 32.500 -0.019 0.000 0.715 32 K HN 0.369 nan 8.250 nan 0.000 0.439 33 V N 1.610 121.498 119.914 -0.043 0.000 2.358 33 V HA -0.247 3.781 4.120 -0.154 0.000 0.246 33 V C 2.428 178.492 176.094 -0.052 0.000 1.047 33 V CA 1.922 64.198 62.300 -0.040 0.000 1.035 33 V CB -0.725 31.076 31.823 -0.036 0.000 0.658 33 V HN 0.328 nan 8.190 nan 0.000 0.452 34 A N 0.321 123.070 122.820 -0.118 0.000 1.859 34 A HA -0.237 3.991 4.320 -0.154 0.000 0.217 34 A C 2.189 179.785 177.584 0.020 0.000 1.198 34 A CA 2.297 54.217 52.037 -0.195 0.000 0.629 34 A CB -0.654 18.071 19.000 -0.458 0.000 0.830 34 A HN 0.485 nan 8.150 nan 0.000 0.446 35 I N -0.308 120.260 120.570 -0.002 0.000 2.208 35 I HA -0.262 3.816 4.170 -0.154 0.000 0.245 35 I C 1.971 178.078 176.117 -0.017 0.000 1.097 35 I CA 1.620 62.933 61.300 0.021 0.000 1.363 35 I CB -0.508 37.502 38.000 0.016 0.000 1.051 35 I HN 0.265 nan 8.210 nan 0.000 0.413 36 D N 0.371 120.755 120.400 -0.027 0.000 2.144 36 D HA -0.137 4.410 4.640 -0.154 0.000 0.199 36 D C 2.321 178.574 176.300 -0.078 0.000 0.984 36 D CA 1.073 55.050 54.000 -0.039 0.000 0.834 36 D CB -0.185 40.600 40.800 -0.026 0.000 0.955 36 D HN 0.112 nan 8.370 nan 0.000 0.465 37 V N -0.780 119.073 119.914 -0.103 0.000 2.427 37 V HA 0.022 4.050 4.120 -0.154 0.000 0.248 37 V C 1.948 177.713 176.094 -0.547 0.000 1.051 37 V CA 1.844 64.015 62.300 -0.214 0.000 1.048 37 V CB 0.115 31.874 31.823 -0.106 0.000 0.666 37 V HN 0.481 nan 8.190 nan 0.000 0.456 38 G N -3.092 105.375 108.800 -0.555 0.000 3.254 38 G HA2 -0.129 3.739 3.960 -0.154 0.000 0.219 38 G HA3 -0.129 3.739 3.960 -0.154 0.000 0.219 38 G C -0.101 174.593 174.900 -0.344 0.000 0.964 38 G CA -0.425 44.297 45.100 -0.630 0.000 0.823 38 G HN 0.304 nan 8.290 nan 0.000 0.579 39 Y N 1.533 121.618 120.300 -0.359 0.000 2.811 39 Y HA 0.359 4.819 4.550 -0.149 0.000 0.334 39 Y C 1.665 177.626 175.900 0.102 0.000 1.247 39 Y CA 0.602 58.747 58.100 0.074 0.000 1.526 39 Y CB 0.593 39.098 38.460 0.076 0.000 1.284 39 Y HN -0.021 nan 8.280 nan 0.000 0.586 40 R N 1.988 122.688 120.500 0.334 0.000 2.600 40 R HA 0.123 4.370 4.340 -0.154 0.000 0.392 40 R C -0.868 175.648 176.300 0.360 0.000 1.032 40 R CA -0.131 56.131 56.100 0.270 0.000 1.139 40 R CB -0.026 30.397 30.300 0.204 0.000 1.400 40 R HN 0.827 nan 8.270 nan 0.000 0.566 41 H N -0.289 118.944 119.070 0.272 0.000 2.947 41 H HA 0.421 4.885 4.556 -0.152 0.000 0.354 41 H C -1.263 174.217 175.328 0.254 0.000 1.085 41 H CA -0.659 55.558 56.048 0.281 0.000 1.253 41 H CB 1.588 31.485 29.762 0.226 0.000 1.757 41 H HN -0.155 nan 8.280 nan 0.000 0.523 42 I N 4.255 125.133 120.570 0.514 0.000 2.499 42 I HA 0.087 4.165 4.170 -0.154 0.000 0.288 42 I C -0.699 175.610 176.117 0.319 0.000 1.048 42 I CA -0.454 61.008 61.300 0.270 0.000 1.062 42 I CB 1.595 39.699 38.000 0.173 0.000 1.238 42 I HN 0.741 nan 8.210 nan 0.000 0.426 43 D N 5.332 125.863 120.400 0.218 0.000 2.274 43 D HA 0.532 5.080 4.640 -0.154 0.000 0.239 43 D C -0.717 175.736 176.300 0.256 0.000 1.104 43 D CA 0.116 54.264 54.000 0.248 0.000 0.840 43 D CB 0.943 41.879 40.800 0.227 0.000 1.100 43 D HN 0.486 nan 8.370 nan 0.000 0.477 44 C N 2.790 122.213 119.300 0.204 0.000 2.973 44 C HA 1.051 5.418 4.460 -0.154 0.000 0.329 44 C C -0.454 174.497 174.990 -0.065 0.000 1.327 44 C CA -0.611 58.513 59.018 0.177 0.000 1.632 44 C CB 0.979 28.791 27.740 0.121 0.000 2.098 44 C HN 0.813 nan 8.230 nan 0.000 0.469 45 A N -0.876 121.787 122.820 -0.262 0.000 2.583 45 A HA 0.546 4.773 4.320 -0.154 0.000 0.298 45 A C -0.021 177.417 177.584 -0.244 0.000 1.055 45 A CA -0.218 51.534 52.037 -0.476 0.000 0.714 45 A CB 0.001 18.282 19.000 -1.199 0.000 1.277 45 A HN 1.088 nan 8.150 nan 0.000 0.406 46 H N 1.604 120.618 119.070 -0.094 0.000 2.321 46 H HA -0.156 4.317 4.556 -0.138 0.000 0.295 46 H C 1.711 176.987 175.328 -0.088 0.000 1.102 46 H CA 3.345 59.403 56.048 0.015 0.000 1.266 46 H CB 0.216 30.072 29.762 0.157 0.000 1.363 46 H HN 0.576 nan 8.280 nan 0.000 0.492 47 V N 0.244 119.913 119.914 -0.409 0.000 2.913 47 V HA -0.211 3.817 4.120 -0.154 0.000 0.260 47 V C 1.369 177.186 176.094 -0.462 0.000 1.098 47 V CA 1.437 63.174 62.300 -0.939 0.000 1.121 47 V CB -0.789 30.216 31.823 -1.363 0.000 0.714 47 V HN 0.506 nan 8.190 nan 0.000 0.487 48 Y N 0.068 120.253 120.300 -0.191 0.000 2.509 48 Y HA 0.097 4.576 4.550 -0.119 0.000 0.293 48 Y C 1.785 177.663 175.900 -0.036 0.000 1.133 48 Y CA -0.091 58.003 58.100 -0.010 0.000 1.283 48 Y CB -0.945 37.587 38.460 0.119 0.000 1.001 48 Y HN 0.434 nan 8.280 nan 0.000 0.555 49 Q N 0.273 120.096 119.800 0.038 0.000 2.494 49 Q HA -0.280 3.968 4.340 -0.154 0.000 0.272 49 Q C 0.072 176.125 176.000 0.088 0.000 1.145 49 Q CA 0.914 56.741 55.803 0.040 0.000 0.943 49 Q CB -2.119 26.649 28.738 0.050 0.000 1.338 49 Q HN 0.907 nan 8.270 nan 0.000 0.492 50 N N -2.810 115.957 118.700 0.113 0.000 2.142 50 N HA 0.107 4.755 4.740 -0.154 0.000 0.233 50 N C 0.467 176.035 175.510 0.096 0.000 1.335 50 N CA -0.358 52.753 53.050 0.100 0.000 0.837 50 N CB 0.497 39.045 38.487 0.102 0.000 1.238 50 N HN 0.102 nan 8.380 nan 0.000 0.501 51 E N 1.205 121.466 120.200 0.101 0.000 2.150 51 E HA -0.191 4.067 4.350 -0.154 0.000 0.193 51 E C 1.288 177.924 176.600 0.061 0.000 0.985 51 E CA 0.961 57.413 56.400 0.087 0.000 0.814 51 E CB -0.052 29.705 29.700 0.096 0.000 0.752 51 E HN 0.357 nan 8.360 nan 0.000 0.466 52 N N 1.359 120.096 118.700 0.060 0.000 2.061 52 N HA -0.213 4.435 4.740 -0.154 0.000 0.193 52 N C 1.429 176.958 175.510 0.032 0.000 1.030 52 N CA 1.609 54.685 53.050 0.042 0.000 0.856 52 N CB 0.053 38.567 38.487 0.045 0.000 1.023 52 N HN 0.037 nan 8.380 nan 0.000 0.424 53 E N -0.860 119.362 120.200 0.037 0.000 2.285 53 E HA 0.020 4.278 4.350 -0.154 0.000 0.194 53 E C 1.997 178.611 176.600 0.023 0.000 0.997 53 E CA 0.269 56.684 56.400 0.026 0.000 0.845 53 E CB -0.008 29.707 29.700 0.026 0.000 0.782 53 E HN 0.152 nan 8.360 nan 0.000 0.491 54 V N 0.376 120.311 119.914 0.034 0.000 2.270 54 V HA -0.176 3.852 4.120 -0.154 0.000 0.245 54 V C 2.262 178.366 176.094 0.017 0.000 1.043 54 V CA 2.061 64.380 62.300 0.031 0.000 1.014 54 V CB -1.035 30.820 31.823 0.052 0.000 0.645 54 V HN 0.434 nan 8.190 nan 0.000 0.447 55 G N -0.324 108.485 108.800 0.014 0.000 2.422 55 G HA2 -0.202 3.666 3.960 -0.154 0.000 0.218 55 G HA3 -0.202 3.666 3.960 -0.154 0.000 0.218 55 G C 1.685 176.583 174.900 -0.004 0.000 1.146 55 G CA 1.165 46.263 45.100 -0.002 0.000 0.769 55 G HN 0.360 nan 8.290 nan 0.000 0.547 56 V N 1.434 121.350 119.914 0.003 0.000 2.332 56 V HA -0.186 3.842 4.120 -0.154 0.000 0.248 56 V C 3.296 179.389 176.094 -0.002 0.000 1.055 56 V CA 2.195 64.495 62.300 0.001 0.000 1.038 56 V CB -0.769 31.057 31.823 0.005 0.000 0.651 56 V HN 0.486 nan 8.190 nan 0.000 0.450 57 A N -0.553 122.267 122.820 -0.000 0.000 1.929 57 A HA -0.090 4.138 4.320 -0.154 0.000 0.216 57 A C 2.152 179.733 177.584 -0.004 0.000 1.176 57 A CA 1.500 53.535 52.037 -0.003 0.000 0.628 57 A CB -0.458 18.539 19.000 -0.005 0.000 0.816 57 A HN 0.496 nan 8.150 nan 0.000 0.444 58 I N -0.580 119.987 120.570 -0.004 0.000 2.179 58 I HA -0.321 3.757 4.170 -0.154 0.000 0.242 58 I C 2.781 178.891 176.117 -0.011 0.000 1.088 58 I CA 1.854 63.149 61.300 -0.007 0.000 1.357 58 I CB -0.303 37.687 38.000 -0.017 0.000 1.051 58 I HN 0.503 nan 8.210 nan 0.000 0.409 59 Q N 0.961 120.753 119.800 -0.014 0.000 2.061 59 Q HA -0.278 3.970 4.340 -0.154 0.000 0.204 59 Q C 2.076 178.071 176.000 -0.008 0.000 0.984 59 Q CA 1.906 57.701 55.803 -0.013 0.000 0.846 59 Q CB -0.027 28.704 28.738 -0.013 0.000 0.902 59 Q HN 0.502 nan 8.270 nan 0.000 0.421 60 E N -0.202 119.995 120.200 -0.006 0.000 2.085 60 E HA -0.196 4.062 4.350 -0.154 0.000 0.194 60 E C 2.043 178.641 176.600 -0.003 0.000 0.994 60 E CA 1.058 57.455 56.400 -0.004 0.000 0.801 60 E CB 0.103 29.801 29.700 -0.004 0.000 0.743 60 E HN 0.216 nan 8.360 nan 0.000 0.453 61 K N 0.441 120.839 120.400 -0.003 0.000 2.167 61 K HA -0.033 4.195 4.320 -0.154 0.000 0.203 61 K C 2.232 178.832 176.600 0.001 0.000 1.052 61 K CA 0.481 56.768 56.287 -0.001 0.000 0.956 61 K CB -0.133 32.367 32.500 0.001 0.000 0.735 61 K HN 0.196 nan 8.250 nan 0.000 0.451 62 L N 0.417 121.640 121.223 -0.001 0.000 2.027 62 L HA -0.144 4.103 4.340 -0.154 0.000 0.206 62 L C 2.578 179.448 176.870 -0.000 0.000 1.074 62 L CA 1.339 56.179 54.840 -0.001 0.000 0.745 62 L CB -0.345 41.710 42.059 -0.006 0.000 0.898 62 L HN 0.126 nan 8.230 nan 0.000 0.433 63 R N 0.039 120.538 120.500 -0.002 0.000 2.092 63 R HA -0.145 4.102 4.340 -0.154 0.000 0.231 63 R C 2.030 178.330 176.300 -0.000 0.000 1.119 63 R CA 1.152 57.252 56.100 -0.001 0.000 0.970 63 R CB -0.192 30.107 30.300 -0.002 0.000 0.864 63 R HN 0.430 nan 8.270 nan 0.000 0.440 64 E N 0.661 120.861 120.200 -0.000 0.000 2.347 64 E HA -0.134 4.123 4.350 -0.154 0.000 0.196 64 E C 0.007 176.608 176.600 0.001 0.000 1.008 64 E CA 0.244 56.644 56.400 0.000 0.000 0.852 64 E CB 0.141 29.840 29.700 -0.001 0.000 0.783 64 E HN 0.239 nan 8.360 nan 0.000 0.505 65 Q N -1.184 118.618 119.800 0.003 0.000 2.494 65 Q HA -0.212 4.036 4.340 -0.154 0.000 0.272 65 Q C 0.925 176.928 176.000 0.005 0.000 1.145 65 Q CA 0.270 56.075 55.803 0.005 0.000 0.943 65 Q CB -1.979 26.762 28.738 0.004 0.000 1.338 65 Q HN 0.200 nan 8.270 nan 0.000 0.492 66 V N -0.974 118.943 119.914 0.004 0.000 2.453 66 V HA -0.099 3.929 4.120 -0.154 0.000 0.247 66 V C 1.127 177.226 176.094 0.008 0.000 1.048 66 V CA 1.787 64.090 62.300 0.004 0.000 1.049 66 V CB 0.112 31.936 31.823 0.001 0.000 0.672 66 V HN 0.421 nan 8.190 nan 0.000 0.457 67 V N -3.252 116.669 119.914 0.012 0.000 3.102 67 V HA 0.588 4.616 4.120 -0.154 0.000 0.312 67 V C -0.744 175.362 176.094 0.020 0.000 1.135 67 V CA -1.413 60.899 62.300 0.020 0.000 1.022 67 V CB 2.116 33.956 31.823 0.029 0.000 1.056 67 V HN 0.082 nan 8.190 nan 0.000 0.436 68 K N 0.385 120.802 120.400 0.027 0.000 2.098 68 K HA 0.482 4.709 4.320 -0.154 0.000 0.258 68 K C 0.801 177.423 176.600 0.037 0.000 0.973 68 K CA -0.846 55.458 56.287 0.029 0.000 0.898 68 K CB 1.781 34.300 32.500 0.031 0.000 1.057 68 K HN 0.765 nan 8.250 nan 0.000 0.447 69 R N 2.235 122.755 120.500 0.034 0.000 2.103 69 R HA -0.187 4.060 4.340 -0.154 0.000 0.242 69 R C 1.602 177.947 176.300 0.075 0.000 1.142 69 R CA 2.177 58.295 56.100 0.029 0.000 0.960 69 R CB -0.167 30.150 30.300 0.028 0.000 0.858 69 R HN 0.745 nan 8.270 nan 0.000 0.439 70 E N 0.317 120.580 120.200 0.104 0.000 2.418 70 E HA -0.180 4.078 4.350 -0.154 0.000 0.197 70 E C 0.864 177.526 176.600 0.102 0.000 1.026 70 E CA 1.148 57.622 56.400 0.123 0.000 0.862 70 E CB -0.161 29.591 29.700 0.086 0.000 0.799 70 E HN 0.594 nan 8.360 nan 0.000 0.518 71 E N 0.479 120.730 120.200 0.084 0.000 2.481 71 E HA 0.143 4.401 4.350 -0.154 0.000 0.195 71 E C 0.299 176.969 176.600 0.118 0.000 1.047 71 E CA 0.010 56.463 56.400 0.089 0.000 0.867 71 E CB 0.246 29.985 29.700 0.066 0.000 0.858 71 E HN 0.232 nan 8.360 nan 0.000 0.513 72 L N 0.447 121.737 121.223 0.111 0.000 2.331 72 L HA 0.377 4.625 4.340 -0.154 0.000 0.275 72 L C -0.667 176.293 176.870 0.150 0.000 1.022 72 L CA -0.860 54.057 54.840 0.128 0.000 0.812 72 L CB 1.164 43.260 42.059 0.062 0.000 1.257 72 L HN -0.064 nan 8.230 nan 0.000 0.435 73 F N 4.148 124.130 119.950 0.053 0.000 2.434 73 F HA 0.479 4.912 4.527 -0.157 0.000 0.367 73 F C -0.579 175.235 175.800 0.024 0.000 1.093 73 F CA -0.646 57.358 58.000 0.006 0.000 1.085 73 F CB 0.642 39.594 39.000 -0.080 0.000 1.322 73 F HN 0.086 nan 8.300 nan 0.000 0.452 74 I N 6.935 127.411 120.570 -0.156 0.000 2.321 74 I HA 0.372 4.449 4.170 -0.154 0.000 0.291 74 I C -0.431 175.655 176.117 -0.051 0.000 0.998 74 I CA -0.871 60.411 61.300 -0.030 0.000 1.227 74 I CB 1.153 39.094 38.000 -0.099 0.000 1.368 74 I HN 0.114 nan 8.210 nan 0.000 0.466 75 V N 5.180 125.171 119.914 0.128 0.000 2.513 75 V HA 0.695 4.723 4.120 -0.154 0.000 0.299 75 V C 0.208 176.374 176.094 0.119 0.000 1.035 75 V CA -0.364 62.023 62.300 0.145 0.000 0.889 75 V CB 1.785 33.770 31.823 0.270 0.000 0.988 75 V HN 0.895 nan 8.190 nan 0.000 0.440 76 S N 2.985 118.763 115.700 0.129 0.000 2.840 76 S HA 0.792 5.170 4.470 -0.154 0.000 0.307 76 S C -1.525 173.101 174.600 0.043 0.000 1.180 76 S CA -0.812 57.456 58.200 0.113 0.000 0.846 76 S CB 2.067 65.368 63.200 0.170 0.000 1.233 76 S HN 0.762 nan 8.310 nan 0.000 0.548 77 K N 0.773 121.140 120.400 -0.055 0.000 2.527 77 K HA 0.435 4.662 4.320 -0.154 0.000 0.260 77 K C -1.821 174.663 176.600 -0.193 0.000 0.937 77 K CA -0.762 55.329 56.287 -0.327 0.000 0.826 77 K CB 1.818 34.065 32.500 -0.422 0.000 1.359 77 K HN 0.416 nan 8.250 nan 0.000 0.434 78 L N 3.276 124.248 121.223 -0.417 0.000 2.325 78 L HA 0.244 4.492 4.340 -0.154 0.000 0.284 78 L C -0.224 176.818 176.870 0.287 0.000 1.089 78 L CA -0.059 54.747 54.840 -0.058 0.000 0.836 78 L CB 0.179 42.117 42.059 -0.202 0.000 1.184 78 L HN 0.644 nan 8.230 nan 0.000 0.444 79 W N 5.738 127.226 121.300 0.313 0.000 2.112 79 W HA 0.053 4.648 4.660 -0.109 0.000 0.349 79 W C 0.783 177.432 176.519 0.216 0.000 1.289 79 W CA -0.772 56.755 57.345 0.303 0.000 1.256 79 W CB 1.166 30.889 29.460 0.439 0.000 1.148 79 W HN 0.661 nan 8.180 nan 0.000 0.590 80 C N 1.447 119.882 119.300 -1.442 0.000 2.419 80 C HA -0.192 4.176 4.460 -0.154 0.000 0.281 80 C C 2.559 177.016 174.990 -0.889 0.000 1.336 80 C CA 1.742 59.850 59.018 -1.517 0.000 1.770 80 C CB -1.837 24.225 27.740 -2.796 0.000 1.929 80 C HN 0.760 nan 8.230 nan 0.000 0.509 81 T N -3.032 111.218 114.554 -0.506 0.000 3.118 81 T HA -0.049 4.209 4.350 -0.154 0.000 0.260 81 T C 0.561 175.046 174.700 -0.359 0.000 1.139 81 T CA 0.863 62.790 62.100 -0.289 0.000 1.085 81 T CB -0.511 68.228 68.868 -0.215 0.000 0.934 81 T HN 0.619 nan 8.240 nan 0.000 0.518 82 Y N 0.102 120.464 120.300 0.104 0.000 2.736 82 Y HA 0.431 4.886 4.550 -0.160 0.000 0.293 82 Y C 1.690 177.698 175.900 0.180 0.000 1.062 82 Y CA -1.283 56.903 58.100 0.143 0.000 1.247 82 Y CB -0.428 38.125 38.460 0.155 0.000 1.200 82 Y HN 0.381 nan 8.280 nan 0.000 0.552 83 H N -0.377 118.727 119.070 0.057 0.000 2.482 83 H HA -0.013 4.450 4.556 -0.155 0.000 0.286 83 H C 0.514 175.880 175.328 0.063 0.000 1.017 83 H CA 0.149 56.222 56.048 0.041 0.000 1.322 83 H CB 0.572 30.324 29.762 -0.016 0.000 1.426 83 H HN 0.326 nan 8.280 nan 0.000 0.546 84 E N 1.745 122.053 120.200 0.180 0.000 2.529 84 E HA -0.094 4.163 4.350 -0.154 0.000 0.259 84 E C 1.033 177.695 176.600 0.103 0.000 0.966 84 E CA -0.013 56.458 56.400 0.119 0.000 0.937 84 E CB 0.681 30.438 29.700 0.094 0.000 0.923 84 E HN 0.203 nan 8.360 nan 0.000 0.468 85 K N 2.588 123.033 120.400 0.077 0.000 2.034 85 K HA -0.230 3.998 4.320 -0.154 0.000 0.214 85 K C 1.783 178.415 176.600 0.055 0.000 1.051 85 K CA 1.611 57.932 56.287 0.057 0.000 0.931 85 K CB -0.286 32.242 32.500 0.046 0.000 0.715 85 K HN 0.733 nan 8.250 nan 0.000 0.446 86 G N 0.457 109.290 108.800 0.056 0.000 2.559 86 G HA2 -0.150 3.718 3.960 -0.154 0.000 0.216 86 G HA3 -0.150 3.718 3.960 -0.154 0.000 0.216 86 G C 1.246 176.186 174.900 0.066 0.000 1.126 86 G CA 0.368 45.498 45.100 0.050 0.000 0.778 86 G HN 0.157 nan 8.290 nan 0.000 0.543 87 L N 0.055 121.340 121.223 0.103 0.000 2.554 87 L HA 0.142 4.389 4.340 -0.154 0.000 0.225 87 L C 2.510 179.463 176.870 0.139 0.000 1.104 87 L CA -0.218 54.715 54.840 0.155 0.000 0.866 87 L CB 0.212 42.423 42.059 0.254 0.000 1.047 87 L HN 0.011 nan 8.230 nan 0.000 0.468 88 V N 0.633 120.609 119.914 0.105 0.000 2.295 88 V HA -0.298 3.730 4.120 -0.154 0.000 0.246 88 V C 2.603 178.716 176.094 0.032 0.000 1.049 88 V CA 1.952 64.307 62.300 0.092 0.000 1.024 88 V CB -0.408 31.457 31.823 0.069 0.000 0.648 88 V HN 0.439 nan 8.190 nan 0.000 0.447 89 K N 0.264 120.660 120.400 -0.006 0.000 2.026 89 K HA -0.155 4.073 4.320 -0.154 0.000 0.208 89 K C 2.189 178.737 176.600 -0.088 0.000 1.048 89 K CA 1.692 57.944 56.287 -0.059 0.000 0.929 89 K CB -0.700 31.769 32.500 -0.050 0.000 0.713 89 K HN 0.473 nan 8.250 nan 0.000 0.439 90 G N 0.421 109.184 108.800 -0.062 0.000 2.469 90 G HA2 -0.312 3.555 3.960 -0.154 0.000 0.219 90 G HA3 -0.312 3.555 3.960 -0.154 0.000 0.219 90 G C 1.562 176.348 174.900 -0.189 0.000 1.150 90 G CA 1.100 46.147 45.100 -0.089 0.000 0.763 90 G HN 0.469 nan 8.290 nan 0.000 0.561 91 A N -0.307 122.359 122.820 -0.256 0.000 1.898 91 A HA -0.089 4.138 4.320 -0.154 0.000 0.216 91 A C 2.590 180.011 177.584 -0.272 0.000 1.181 91 A CA 1.799 53.562 52.037 -0.456 0.000 0.620 91 A CB -1.182 17.513 19.000 -0.508 0.000 0.819 91 A HN 0.508 nan 8.150 nan 0.000 0.442 92 C N -0.537 118.633 119.300 -0.216 0.000 2.429 92 C HA -0.124 4.243 4.460 -0.154 0.000 0.277 92 C C 2.809 177.604 174.990 -0.325 0.000 1.262 92 C CA 1.598 60.348 59.018 -0.445 0.000 1.733 92 C CB -1.379 26.006 27.740 -0.591 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.483 93 Q N 0.044 119.706 119.800 -0.230 0.000 2.172 93 Q HA -0.164 4.084 4.340 -0.154 0.000 0.200 93 Q C 2.176 178.090 176.000 -0.143 0.000 0.964 93 Q CA 1.384 57.085 55.803 -0.169 0.000 0.855 93 Q CB -0.166 28.496 28.738 -0.126 0.000 0.918 93 Q HN 0.523 nan 8.270 nan 0.000 0.444 94 K N 0.695 120.996 120.400 -0.165 0.000 2.057 94 K HA -0.106 4.122 4.320 -0.154 0.000 0.207 94 K C 1.914 178.454 176.600 -0.099 0.000 1.049 94 K CA 1.851 58.057 56.287 -0.136 0.000 0.931 94 K CB -0.616 31.761 32.500 -0.204 0.000 0.714 94 K HN 0.012 nan 8.250 nan 0.000 0.440 95 T N 1.347 115.825 114.554 -0.127 0.000 2.708 95 T HA -0.087 4.171 4.350 -0.154 0.000 0.266 95 T C 1.730 176.385 174.700 -0.076 0.000 1.037 95 T CA 1.592 63.657 62.100 -0.059 0.000 1.146 95 T CB -0.234 68.612 68.868 -0.036 0.000 0.865 95 T HN 0.131 nan 8.240 nan 0.000 0.435 96 L N 0.689 121.834 121.223 -0.131 0.000 2.017 96 L HA -0.132 4.116 4.340 -0.154 0.000 0.208 96 L C 2.872 179.692 176.870 -0.083 0.000 1.073 96 L CA 1.295 56.061 54.840 -0.124 0.000 0.745 96 L CB -0.608 41.363 42.059 -0.146 0.000 0.894 96 L HN 0.285 nan 8.230 nan 0.000 0.432 97 S N -0.286 115.372 115.700 -0.069 0.000 2.359 97 S HA -0.226 4.151 4.470 -0.154 0.000 0.224 97 S C 1.669 176.255 174.600 -0.024 0.000 1.035 97 S CA 1.846 60.020 58.200 -0.043 0.000 1.018 97 S CB -0.246 62.932 63.200 -0.037 0.000 0.876 97 S HN 0.403 nan 8.310 nan 0.000 0.448 98 D N 1.161 121.556 120.400 -0.009 0.000 2.117 98 D HA -0.031 4.517 4.640 -0.154 0.000 0.197 98 D C 1.857 178.159 176.300 0.005 0.000 0.987 98 D CA 0.995 55.005 54.000 0.016 0.000 0.829 98 D CB -0.424 40.407 40.800 0.052 0.000 0.961 98 D HN 0.403 nan 8.370 nan 0.000 0.460 99 L N -0.090 121.125 121.223 -0.013 0.000 2.478 99 L HA -0.001 4.247 4.340 -0.154 0.000 0.223 99 L C 0.393 177.236 176.870 -0.044 0.000 1.140 99 L CA 0.354 55.179 54.840 -0.026 0.000 0.842 99 L CB -0.250 41.783 42.059 -0.043 0.000 0.953 99 L HN 0.018 nan 8.230 nan 0.000 0.452 100 K N 0.166 120.539 120.400 -0.045 0.000 3.117 100 K HA -0.165 4.063 4.320 -0.154 0.000 0.269 100 K C -0.591 175.966 176.600 -0.071 0.000 1.098 100 K CA 0.395 56.654 56.287 -0.047 0.000 0.785 100 K CB -1.948 30.533 32.500 -0.033 0.000 1.242 100 K HN 0.248 nan 8.250 nan 0.000 0.491 101 L N 0.052 121.215 121.223 -0.100 0.000 2.333 101 L HA 0.302 4.550 4.340 -0.154 0.000 0.269 101 L C 1.031 177.828 176.870 -0.121 0.000 1.010 101 L CA -0.746 54.003 54.840 -0.151 0.000 0.818 101 L CB 1.460 43.380 42.059 -0.232 0.000 1.306 101 L HN 0.128 nan 8.230 nan 0.000 0.430 102 D N -1.130 119.212 120.400 -0.097 0.000 2.360 102 D HA 0.056 4.604 4.640 -0.154 0.000 0.210 102 D C -0.442 175.888 176.300 0.050 0.000 1.047 102 D CA 0.315 54.306 54.000 -0.014 0.000 0.854 102 D CB 0.105 40.927 40.800 0.037 0.000 0.936 102 D HN 0.390 nan 8.370 nan 0.000 0.514 103 Y N -1.719 118.513 120.300 -0.114 0.000 2.581 103 Y HA 0.581 5.040 4.550 -0.152 0.000 0.337 103 Y C -1.809 173.996 175.900 -0.159 0.000 1.108 103 Y CA -1.843 56.170 58.100 -0.144 0.000 1.033 103 Y CB 0.758 39.135 38.460 -0.137 0.000 1.318 103 Y HN -0.285 nan 8.280 nan 0.000 0.459 104 L N 3.175 124.333 121.223 -0.108 0.000 2.343 104 L HA 0.351 4.599 4.340 -0.154 0.000 0.275 104 L C 0.856 177.680 176.870 -0.076 0.000 1.056 104 L CA -0.193 54.544 54.840 -0.171 0.000 0.804 104 L CB 1.181 43.151 42.059 -0.148 0.000 1.203 104 L HN 0.917 nan 8.230 nan 0.000 0.440 105 D N 1.358 121.588 120.400 -0.283 0.000 2.224 105 D HA 0.005 4.553 4.640 -0.154 0.000 0.205 105 D C 0.064 176.121 176.300 -0.404 0.000 0.965 105 D CA 1.167 54.849 54.000 -0.530 0.000 0.852 105 D CB 0.708 40.652 40.800 -1.428 0.000 0.947 105 D HN 0.167 nan 8.370 nan 0.000 0.494 106 L N -0.188 120.911 121.223 -0.206 0.000 2.611 106 L HA 0.271 4.519 4.340 -0.154 0.000 0.260 106 L C -2.119 174.813 176.870 0.105 0.000 0.924 106 L CA -0.791 54.056 54.840 0.011 0.000 0.901 106 L CB 2.047 44.211 42.059 0.174 0.000 1.369 106 L HN -0.244 nan 8.230 nan 0.000 0.415 107 Y N 5.071 125.333 120.300 -0.063 0.000 2.350 107 Y HA 0.756 5.212 4.550 -0.155 0.000 0.338 107 Y C -1.379 174.492 175.900 -0.048 0.000 0.961 107 Y CA -0.982 57.077 58.100 -0.068 0.000 1.100 107 Y CB 1.450 39.849 38.460 -0.101 0.000 1.179 107 Y HN 0.552 nan 8.280 nan 0.000 0.454 108 L N 6.330 127.400 121.223 -0.254 0.000 2.331 108 L HA 0.534 4.782 4.340 -0.154 0.000 0.275 108 L C -0.320 176.346 176.870 -0.340 0.000 1.022 108 L CA -1.075 53.629 54.840 -0.227 0.000 0.812 108 L CB 1.867 43.824 42.059 -0.170 0.000 1.257 108 L HN 0.499 nan 8.230 nan 0.000 0.435 109 I N 1.363 121.814 120.570 -0.198 0.000 2.452 109 I HA -0.030 4.048 4.170 -0.154 0.000 0.287 109 I C 1.215 177.342 176.117 0.017 0.000 1.079 109 I CA 0.081 61.323 61.300 -0.096 0.000 1.387 109 I CB 0.678 38.688 38.000 0.018 0.000 1.404 109 I HN 0.739 nan 8.210 nan 0.000 0.522 110 H N 5.742 124.796 119.070 -0.027 0.000 2.321 110 H HA -0.061 4.398 4.556 -0.161 0.000 0.300 110 H C -0.373 174.827 175.328 -0.213 0.000 1.087 110 H CA 1.415 57.429 56.048 -0.055 0.000 1.319 110 H CB 0.438 30.299 29.762 0.164 0.000 1.379 110 H HN 0.544 nan 8.280 nan 0.000 0.501 111 W N -1.597 119.772 121.300 0.114 0.000 3.107 111 W HA 0.257 4.813 4.660 -0.174 0.000 0.331 111 W C -1.872 174.625 176.519 -0.036 0.000 1.204 111 W CA -1.997 55.321 57.345 -0.045 0.000 1.184 111 W CB 1.380 30.616 29.460 -0.372 0.000 1.421 111 W HN -0.132 nan 8.180 nan 0.000 0.544 112 P HA -0.030 nan 4.420 nan 0.000 0.233 112 P C 0.493 177.683 177.300 -0.183 0.000 1.167 112 P CA 0.871 63.745 63.100 -0.377 0.000 0.770 112 P CB -0.010 31.067 31.700 -1.039 0.000 0.837 113 T N -1.587 112.750 114.554 -0.361 0.000 2.723 113 T HA 0.533 4.791 4.350 -0.154 0.000 0.297 113 T C 0.744 174.952 174.700 -0.819 0.000 0.925 113 T CA -0.743 60.922 62.100 -0.724 0.000 1.030 113 T CB 0.859 69.194 68.868 -0.888 0.000 0.905 113 T HN 0.005 nan 8.240 nan 0.000 0.502 114 G N 3.284 111.826 108.800 -0.429 0.000 2.380 114 G HA2 0.498 4.366 3.960 -0.154 0.000 0.262 114 G HA3 0.498 4.366 3.960 -0.154 0.000 0.262 114 G C -0.709 174.192 174.900 0.002 0.000 1.243 114 G CA -0.512 44.289 45.100 -0.497 0.000 0.865 114 G HN 0.604 nan 8.290 nan 0.000 0.513 115 F N 0.318 120.058 119.950 -0.350 0.000 2.483 115 F HA 0.478 4.907 4.527 -0.164 0.000 0.329 115 F C 0.791 176.507 175.800 -0.141 0.000 1.064 115 F CA -2.165 55.713 58.000 -0.204 0.000 0.986 115 F CB 1.697 40.539 39.000 -0.264 0.000 1.218 115 F HN 0.372 nan 8.300 nan 0.000 0.484 116 K N 3.143 123.611 120.400 0.113 0.000 2.511 116 K HA 0.076 4.304 4.320 -0.154 0.000 0.280 116 K C -2.497 174.106 176.600 0.004 0.000 1.008 116 K CA -0.970 55.339 56.287 0.036 0.000 1.050 116 K CB 0.181 32.689 32.500 0.014 0.000 0.889 116 K HN 0.181 nan 8.250 nan 0.000 0.484 117 P HA 0.268 nan 4.420 nan 0.000 0.274 117 P C -0.288 176.969 177.300 -0.072 0.000 1.231 117 P CA -0.265 62.777 63.100 -0.097 0.000 0.790 117 P CB 1.428 33.086 31.700 -0.071 0.000 0.951 118 G N 1.005 109.740 108.800 -0.109 0.000 2.350 118 G HA2 -0.008 3.859 3.960 -0.154 0.000 0.276 118 G HA3 -0.008 3.859 3.960 -0.154 0.000 0.276 118 G C 0.187 175.038 174.900 -0.082 0.000 1.313 118 G CA -0.446 44.616 45.100 -0.062 0.000 0.903 118 G HN 0.327 nan 8.290 nan 0.000 0.490 119 K N 0.379 120.741 120.400 -0.063 0.000 2.057 119 K HA 0.030 4.257 4.320 -0.154 0.000 0.206 119 K C 0.915 177.408 176.600 -0.179 0.000 1.050 119 K CA 1.228 57.457 56.287 -0.096 0.000 0.935 119 K CB -0.340 32.127 32.500 -0.055 0.000 0.715 119 K HN 0.589 nan 8.250 nan 0.000 0.439 120 E N 0.284 120.427 120.200 -0.094 0.000 2.290 120 E HA 0.001 4.259 4.350 -0.154 0.000 0.277 120 E C 0.697 177.303 176.600 0.011 0.000 1.035 120 E CA -0.361 56.015 56.400 -0.040 0.000 0.873 120 E CB 0.352 30.084 29.700 0.052 0.000 1.029 120 E HN 0.007 nan 8.360 nan 0.000 0.419 121 F N 1.418 121.457 119.950 0.149 0.000 2.171 121 F HA -0.083 4.375 4.527 -0.115 0.000 0.300 121 F C 0.826 176.750 175.800 0.207 0.000 1.090 121 F CA 0.997 59.085 58.000 0.147 0.000 1.293 121 F CB 0.030 38.973 39.000 -0.096 0.000 1.013 121 F HN 0.405 nan 8.300 nan 0.000 0.486 122 F N 1.407 121.613 119.950 0.427 0.000 2.449 122 F HA 0.325 4.747 4.527 -0.176 0.000 0.344 122 F C -2.233 173.572 175.800 0.009 0.000 1.180 122 F CA -2.798 55.317 58.000 0.192 0.000 1.209 122 F CB 0.097 39.175 39.000 0.130 0.000 1.440 122 F HN -0.277 nan 8.300 nan 0.000 0.526 123 P HA 0.078 nan 4.420 nan 0.000 0.269 123 P C -0.388 176.888 177.300 -0.041 0.000 1.263 123 P CA 0.385 63.496 63.100 0.019 0.000 0.813 123 P CB 0.746 32.448 31.700 0.003 0.000 0.868 124 L N 3.405 124.621 121.223 -0.012 0.000 2.399 124 L HA 0.381 4.629 4.340 -0.154 0.000 0.265 124 L C 1.261 178.108 176.870 -0.038 0.000 1.089 124 L CA -0.627 54.190 54.840 -0.037 0.000 0.802 124 L CB 0.551 42.598 42.059 -0.019 0.000 1.180 124 L HN 0.372 nan 8.230 nan 0.000 0.454 125 D N -0.755 119.616 120.400 -0.048 0.000 2.616 125 D HA 0.159 4.707 4.640 -0.154 0.000 0.260 125 D C 0.563 176.842 176.300 -0.034 0.000 1.158 125 D CA -0.520 53.458 54.000 -0.038 0.000 1.085 125 D CB 0.499 41.274 40.800 -0.043 0.000 1.222 125 D HN 0.291 nan 8.370 nan 0.000 0.626 126 E N -0.100 120.082 120.200 -0.029 0.000 2.058 126 E HA -0.139 4.119 4.350 -0.154 0.000 0.194 126 E C 1.796 178.379 176.600 -0.028 0.000 0.997 126 E CA 1.928 58.313 56.400 -0.025 0.000 0.801 126 E CB -0.929 28.758 29.700 -0.022 0.000 0.746 126 E HN 0.580 nan 8.360 nan 0.000 0.450 127 S N -0.707 114.973 115.700 -0.033 0.000 2.720 127 S HA 0.274 4.652 4.470 -0.154 0.000 0.222 127 S C 1.378 175.951 174.600 -0.044 0.000 0.958 127 S CA 0.524 58.703 58.200 -0.036 0.000 0.943 127 S CB -0.121 63.057 63.200 -0.037 0.000 0.779 127 S HN 0.380 nan 8.310 nan 0.000 0.526 128 G N 1.638 110.410 108.800 -0.047 0.000 2.157 128 G HA2 -0.248 3.620 3.960 -0.154 0.000 0.248 128 G HA3 -0.248 3.620 3.960 -0.154 0.000 0.248 128 G C -0.270 174.585 174.900 -0.076 0.000 0.979 128 G CA -0.013 45.054 45.100 -0.056 0.000 0.650 128 G HN 0.864 nan 8.290 nan 0.000 0.529 129 N N -0.857 117.796 118.700 -0.079 0.000 2.362 129 N HA 0.636 5.284 4.740 -0.154 0.000 0.299 129 N C -0.277 175.162 175.510 -0.119 0.000 1.170 129 N CA -0.988 52.000 53.050 -0.102 0.000 0.825 129 N CB 2.499 40.929 38.487 -0.096 0.000 1.299 129 N HN -0.002 nan 8.380 nan 0.000 0.502 130 V N 1.387 121.195 119.914 -0.176 0.000 2.572 130 V HA 0.029 4.056 4.120 -0.154 0.000 0.291 130 V C 0.468 176.438 176.094 -0.207 0.000 1.039 130 V CA -0.539 61.589 62.300 -0.287 0.000 1.055 130 V CB 1.185 32.618 31.823 -0.650 0.000 0.969 130 V HN 0.420 nan 8.190 nan 0.000 0.482 131 V N 8.859 128.673 119.914 -0.167 0.000 2.470 131 V HA 0.195 4.222 4.120 -0.154 0.000 0.276 131 V C -1.665 174.400 176.094 -0.048 0.000 1.040 131 V CA -1.020 61.227 62.300 -0.089 0.000 1.008 131 V CB 0.884 32.673 31.823 -0.057 0.000 0.990 131 V HN 0.793 nan 8.190 nan 0.000 0.477 132 P HA 0.291 nan 4.420 nan 0.000 0.282 132 P C -0.525 176.806 177.300 0.051 0.000 1.259 132 P CA -0.465 62.684 63.100 0.080 0.000 0.826 132 P CB 1.345 32.970 31.700 -0.125 0.000 1.064 133 S N -0.569 115.190 115.700 0.098 0.000 2.610 133 S HA 0.166 4.543 4.470 -0.154 0.000 0.273 133 S C 0.290 174.910 174.600 0.035 0.000 1.274 133 S CA -0.531 57.702 58.200 0.054 0.000 1.023 133 S CB 0.273 63.507 63.200 0.056 0.000 0.962 133 S HN 0.406 nan 8.310 nan 0.000 0.523 134 D N 1.783 122.196 120.400 0.022 0.000 2.885 134 D HA 0.195 4.742 4.640 -0.154 0.000 0.234 134 D C 0.336 176.658 176.300 0.037 0.000 1.129 134 D CA -0.047 53.961 54.000 0.014 0.000 0.991 134 D CB -0.737 40.068 40.800 0.008 0.000 1.137 134 D HN 0.695 nan 8.370 nan 0.000 0.459 135 T N -1.237 113.353 114.554 0.060 0.000 2.930 135 T HA 0.527 4.785 4.350 -0.154 0.000 0.290 135 T C -0.287 174.471 174.700 0.096 0.000 1.052 135 T CA -1.191 60.963 62.100 0.090 0.000 1.017 135 T CB 1.936 70.887 68.868 0.139 0.000 1.137 135 T HN 0.210 nan 8.240 nan 0.000 0.511 136 N N 0.508 119.267 118.700 0.099 0.000 2.262 136 N HA 0.299 4.947 4.740 -0.154 0.000 0.295 136 N C 0.554 176.131 175.510 0.111 0.000 1.161 136 N CA -0.989 52.117 53.050 0.094 0.000 0.767 136 N CB 1.505 40.029 38.487 0.062 0.000 1.499 136 N HN 0.641 nan 8.380 nan 0.000 0.476 137 I N 0.730 121.363 120.570 0.104 0.000 2.208 137 I HA -0.262 3.815 4.170 -0.154 0.000 0.245 137 I C 1.712 177.924 176.117 0.159 0.000 1.097 137 I CA 1.038 62.415 61.300 0.128 0.000 1.363 137 I CB -0.113 37.944 38.000 0.095 0.000 1.051 137 I HN 0.418 nan 8.210 nan 0.000 0.413 138 L N 0.200 121.498 121.223 0.126 0.000 2.046 138 L HA -0.230 4.017 4.340 -0.154 0.000 0.208 138 L C 2.077 179.057 176.870 0.183 0.000 1.077 138 L CA 1.837 56.768 54.840 0.151 0.000 0.747 138 L CB -0.962 41.154 42.059 0.095 0.000 0.896 138 L HN 0.213 nan 8.230 nan 0.000 0.432 139 D N -1.270 119.206 120.400 0.128 0.000 2.117 139 D HA -0.132 4.416 4.640 -0.154 0.000 0.198 139 D C 2.091 178.452 176.300 0.101 0.000 0.982 139 D CA 1.617 55.679 54.000 0.104 0.000 0.828 139 D CB -0.209 40.638 40.800 0.078 0.000 0.967 139 D HN 0.271 nan 8.370 nan 0.000 0.464 140 T N 0.391 115.005 114.554 0.099 0.000 2.720 140 T HA -0.185 4.072 4.350 -0.154 0.000 0.268 140 T C 1.649 176.403 174.700 0.089 0.000 1.037 140 T CA 0.819 62.947 62.100 0.047 0.000 1.144 140 T CB -0.347 68.479 68.868 -0.070 0.000 0.864 140 T HN 0.376 nan 8.240 nan 0.000 0.444 141 W N 1.791 123.082 121.300 -0.015 0.000 2.363 141 W HA -0.141 4.425 4.660 -0.157 0.000 0.296 141 W C 2.530 179.065 176.519 0.025 0.000 1.212 141 W CA 1.119 58.464 57.345 0.000 0.000 1.260 141 W CB -0.345 29.127 29.460 0.020 0.000 1.131 141 W HN 0.312 nan 8.180 nan 0.000 0.530 142 A N 0.900 123.773 122.820 0.089 0.000 1.877 142 A HA -0.119 4.109 4.320 -0.154 0.000 0.216 142 A C 2.141 179.682 177.584 -0.071 0.000 1.186 142 A CA 2.635 54.678 52.037 0.009 0.000 0.620 142 A CB -1.355 17.686 19.000 0.069 0.000 0.822 142 A HN 0.295 nan 8.150 nan 0.000 0.443 143 A N -0.638 122.153 122.820 -0.049 0.000 1.883 143 A HA -0.193 4.035 4.320 -0.154 0.000 0.217 143 A C 2.222 179.730 177.584 -0.126 0.000 1.186 143 A CA 2.110 54.112 52.037 -0.059 0.000 0.624 143 A CB -0.540 18.449 19.000 -0.017 0.000 0.822 143 A HN 0.459 nan 8.150 nan 0.000 0.444 144 M N -0.589 118.878 119.600 -0.222 0.000 2.117 144 M HA -0.171 4.217 4.480 -0.154 0.000 0.262 144 M C 1.948 178.012 176.300 -0.394 0.000 1.065 144 M CA 1.660 56.768 55.300 -0.320 0.000 1.114 144 M CB -1.432 30.851 32.600 -0.529 0.000 1.361 144 M HN 0.549 nan 8.290 nan 0.000 0.408 145 E N 0.224 120.147 120.200 -0.462 0.000 2.118 145 E HA -0.216 4.042 4.350 -0.154 0.000 0.195 145 E C 1.874 178.408 176.600 -0.110 0.000 0.992 145 E CA 1.239 57.494 56.400 -0.242 0.000 0.804 145 E CB -0.171 29.499 29.700 -0.051 0.000 0.741 145 E HN 0.596 nan 8.360 nan 0.000 0.458 146 E N 0.601 120.745 120.200 -0.094 0.000 2.160 146 E HA -0.191 4.067 4.350 -0.154 0.000 0.195 146 E C 2.163 178.703 176.600 -0.099 0.000 0.991 146 E CA 0.747 57.111 56.400 -0.061 0.000 0.810 146 E CB -0.131 29.540 29.700 -0.049 0.000 0.742 146 E HN 0.303 nan 8.360 nan 0.000 0.466 147 L N 0.456 121.595 121.223 -0.141 0.000 2.131 147 L HA -0.171 4.077 4.340 -0.154 0.000 0.210 147 L C 2.416 179.170 176.870 -0.193 0.000 1.092 147 L CA 0.663 55.407 54.840 -0.160 0.000 0.759 147 L CB -0.495 41.461 42.059 -0.171 0.000 0.903 147 L HN 0.050 nan 8.230 nan 0.000 0.435 148 V N -0.446 119.306 119.914 -0.269 0.000 2.323 148 V HA -0.235 3.793 4.120 -0.154 0.000 0.244 148 V C 2.124 178.079 176.094 -0.232 0.000 1.041 148 V CA 1.739 63.814 62.300 -0.374 0.000 1.025 148 V CB -0.492 30.819 31.823 -0.854 0.000 0.656 148 V HN 0.384 nan 8.190 nan 0.000 0.451 149 D N 0.294 120.626 120.400 -0.114 0.000 2.149 149 D HA -0.170 4.378 4.640 -0.154 0.000 0.198 149 D C 2.038 178.312 176.300 -0.044 0.000 0.990 149 D CA 1.301 55.296 54.000 -0.008 0.000 0.839 149 D CB -0.169 40.654 40.800 0.039 0.000 0.948 149 D HN 0.555 nan 8.370 nan 0.000 0.460 150 E N -0.508 119.650 120.200 -0.070 0.000 2.502 150 E HA 0.176 4.434 4.350 -0.154 0.000 0.194 150 E C 1.186 177.737 176.600 -0.082 0.000 1.062 150 E CA 0.284 56.643 56.400 -0.068 0.000 0.867 150 E CB 0.315 29.974 29.700 -0.068 0.000 0.888 150 E HN 0.286 nan 8.360 nan 0.000 0.510 151 G N 1.327 110.064 108.800 -0.105 0.000 2.189 151 G HA2 -0.336 3.532 3.960 -0.154 0.000 0.267 151 G HA3 -0.336 3.532 3.960 -0.154 0.000 0.267 151 G C 0.932 175.770 174.900 -0.103 0.000 0.975 151 G CA 0.487 45.518 45.100 -0.116 0.000 0.644 151 G HN 0.313 nan 8.290 nan 0.000 0.537 152 L N -0.401 120.757 121.223 -0.108 0.000 2.141 152 L HA 0.183 4.431 4.340 -0.154 0.000 0.209 152 L C 1.566 178.372 176.870 -0.106 0.000 1.094 152 L CA 1.589 56.364 54.840 -0.107 0.000 0.763 152 L CB -0.321 41.647 42.059 -0.153 0.000 0.908 152 L HN 0.591 nan 8.230 nan 0.000 0.437 153 V N -4.808 115.025 119.914 -0.134 0.000 2.841 153 V HA 0.342 4.370 4.120 -0.154 0.000 0.310 153 V C 0.561 176.573 176.094 -0.136 0.000 1.090 153 V CA -0.990 61.241 62.300 -0.114 0.000 0.930 153 V CB 2.135 33.873 31.823 -0.141 0.000 1.014 153 V HN -0.028 nan 8.190 nan 0.000 0.425 154 K N 2.518 122.856 120.400 -0.103 0.000 2.155 154 K HA 0.422 4.650 4.320 -0.154 0.000 0.203 154 K C 0.660 177.179 176.600 -0.134 0.000 1.052 154 K CA 1.514 57.719 56.287 -0.137 0.000 0.948 154 K CB 0.294 32.723 32.500 -0.118 0.000 0.728 154 K HN 1.139 nan 8.250 nan 0.000 0.448 155 A N 1.179 123.936 122.820 -0.105 0.000 2.594 155 A HA 0.639 4.867 4.320 -0.154 0.000 0.295 155 A C -0.898 176.656 177.584 -0.050 0.000 1.071 155 A CA -0.942 51.053 52.037 -0.069 0.000 0.685 155 A CB 1.207 20.226 19.000 0.032 0.000 1.285 155 A HN 0.191 nan 8.150 nan 0.000 0.405 156 I N -0.865 119.679 120.570 -0.044 0.000 2.740 156 I HA 0.984 5.061 4.170 -0.154 0.000 0.303 156 I C 0.211 176.432 176.117 0.173 0.000 1.044 156 I CA -0.788 60.502 61.300 -0.017 0.000 1.064 156 I CB 2.217 40.045 38.000 -0.287 0.000 1.249 156 I HN 0.869 nan 8.210 nan 0.000 0.433 157 G N 4.048 112.949 108.800 0.170 0.000 2.870 157 G HA2 0.783 4.651 3.960 -0.154 0.000 0.299 157 G HA3 0.783 4.651 3.960 -0.154 0.000 0.299 157 G C -1.133 173.776 174.900 0.015 0.000 1.324 157 G CA -0.907 44.273 45.100 0.134 0.000 0.808 157 G HN 0.940 nan 8.290 nan 0.000 0.535 158 I N -2.698 117.754 120.570 -0.197 0.000 3.174 158 I HA 0.879 4.956 4.170 -0.154 0.000 0.313 158 I C -0.861 175.072 176.117 -0.307 0.000 1.155 158 I CA -1.140 59.852 61.300 -0.514 0.000 0.977 158 I CB 2.219 39.465 38.000 -1.258 0.000 1.248 158 I HN 0.672 nan 8.210 nan 0.000 0.453 159 S N 2.093 117.656 115.700 -0.228 0.000 2.546 159 S HA 0.419 4.797 4.470 -0.154 0.000 0.272 159 S C -0.312 174.324 174.600 0.060 0.000 1.140 159 S CA -0.490 57.675 58.200 -0.058 0.000 0.920 159 S CB 1.007 64.129 63.200 -0.131 0.000 1.083 159 S HN 0.910 nan 8.310 nan 0.000 0.476 160 N N 1.244 119.958 118.700 0.023 0.000 2.725 160 N HA -0.148 4.500 4.740 -0.154 0.000 0.249 160 N C -1.241 174.348 175.510 0.132 0.000 1.103 160 N CA 0.923 53.970 53.050 -0.004 0.000 0.707 160 N CB -1.440 36.681 38.487 -0.611 0.000 1.043 160 N HN 0.490 nan 8.380 nan 0.000 0.553 161 F N 1.489 121.394 119.950 -0.075 0.000 2.404 161 F HA 0.305 4.737 4.527 -0.158 0.000 0.339 161 F C 1.292 177.070 175.800 -0.036 0.000 1.105 161 F CA -1.221 56.730 58.000 -0.082 0.000 1.087 161 F CB 0.877 39.828 39.000 -0.083 0.000 1.143 161 F HN 0.072 nan 8.300 nan 0.000 0.491 162 N N 1.411 120.120 118.700 0.015 0.000 2.434 162 N HA 0.049 4.697 4.740 -0.154 0.000 0.266 162 N C 1.079 176.540 175.510 -0.083 0.000 1.223 162 N CA -0.222 52.826 53.050 -0.003 0.000 0.972 162 N CB 0.049 38.494 38.487 -0.069 0.000 1.207 162 N HN 0.674 nan 8.380 nan 0.000 0.525 163 H N -0.086 118.795 119.070 -0.315 0.000 2.457 163 H HA 0.003 4.466 4.556 -0.155 0.000 0.294 163 H C 1.251 176.296 175.328 -0.472 0.000 1.064 163 H CA 1.060 56.755 56.048 -0.588 0.000 1.330 163 H CB -0.247 28.864 29.762 -1.085 0.000 1.395 163 H HN 0.505 nan 8.280 nan 0.000 0.541 164 L N 0.509 121.165 121.223 -0.946 0.000 2.131 164 L HA -0.171 4.076 4.340 -0.154 0.000 0.210 164 L C 2.864 179.557 176.870 -0.295 0.000 1.092 164 L CA 1.329 55.798 54.840 -0.619 0.000 0.759 164 L CB -0.316 41.432 42.059 -0.519 0.000 0.903 164 L HN 0.304 nan 8.230 nan 0.000 0.435 165 Q N -0.827 118.841 119.800 -0.220 0.000 2.083 165 Q HA -0.128 4.120 4.340 -0.154 0.000 0.198 165 Q C 2.364 178.396 176.000 0.054 0.000 0.969 165 Q CA 1.130 56.877 55.803 -0.094 0.000 0.838 165 Q CB -0.053 28.567 28.738 -0.197 0.000 0.900 165 Q HN 0.318 nan 8.270 nan 0.000 0.436 166 V N 1.337 121.301 119.914 0.082 0.000 2.343 166 V HA -0.261 3.767 4.120 -0.154 0.000 0.247 166 V C 2.087 178.205 176.094 0.040 0.000 1.051 166 V CA 1.877 64.221 62.300 0.073 0.000 1.036 166 V CB -0.480 31.454 31.823 0.184 0.000 0.654 166 V HN 0.378 nan 8.190 nan 0.000 0.451 167 E N -0.657 119.573 120.200 0.051 0.000 2.150 167 E HA -0.210 4.047 4.350 -0.154 0.000 0.193 167 E C 2.242 178.832 176.600 -0.015 0.000 0.985 167 E CA 1.131 57.571 56.400 0.067 0.000 0.814 167 E CB -0.088 29.652 29.700 0.066 0.000 0.752 167 E HN 0.540 nan 8.360 nan 0.000 0.466 168 M N 0.215 119.783 119.600 -0.053 0.000 2.108 168 M HA -0.213 4.175 4.480 -0.154 0.000 0.261 168 M C 2.065 178.322 176.300 -0.073 0.000 1.066 168 M CA 1.448 56.715 55.300 -0.055 0.000 1.107 168 M CB -0.034 32.533 32.600 -0.054 0.000 1.356 168 M HN 0.148 nan 8.290 nan 0.000 0.406 169 I N -0.337 120.151 120.570 -0.137 0.000 2.233 169 I HA -0.299 3.779 4.170 -0.154 0.000 0.243 169 I C 2.068 178.065 176.117 -0.201 0.000 1.093 169 I CA 1.016 62.142 61.300 -0.289 0.000 1.380 169 I CB -0.303 37.301 38.000 -0.660 0.000 1.067 169 I HN 0.281 nan 8.210 nan 0.000 0.413 170 L N 0.570 121.715 121.223 -0.130 0.000 2.127 170 L HA -0.208 4.040 4.340 -0.154 0.000 0.211 170 L C 1.442 178.298 176.870 -0.025 0.000 1.089 170 L CA 1.182 55.987 54.840 -0.059 0.000 0.757 170 L CB -0.553 41.497 42.059 -0.014 0.000 0.899 170 L HN 0.375 nan 8.230 nan 0.000 0.434 171 N N -0.142 118.546 118.700 -0.021 0.000 2.230 171 N HA 0.010 4.658 4.740 -0.154 0.000 0.202 171 N C 0.340 175.849 175.510 -0.002 0.000 1.119 171 N CA 0.118 53.165 53.050 -0.005 0.000 0.851 171 N CB 0.314 38.801 38.487 -0.000 0.000 0.990 171 N HN 0.261 nan 8.380 nan 0.000 0.497 172 K N 2.850 123.247 120.400 -0.005 0.000 2.451 172 K HA 0.073 4.301 4.320 -0.154 0.000 0.280 172 K C -2.291 174.327 176.600 0.030 0.000 1.020 172 K CA -1.040 55.259 56.287 0.019 0.000 1.008 172 K CB 0.551 33.076 32.500 0.041 0.000 0.917 172 K HN -0.071 nan 8.250 nan 0.000 0.478 173 P HA 0.066 nan 4.420 nan 0.000 0.271 173 P C 0.216 177.537 177.300 0.034 0.000 1.220 173 P CA 0.312 63.427 63.100 0.025 0.000 0.768 173 P CB 0.785 32.497 31.700 0.020 0.000 0.848 174 G N 1.773 110.588 108.800 0.025 0.000 2.136 174 G HA2 -0.266 3.602 3.960 -0.154 0.000 0.242 174 G HA3 -0.266 3.602 3.960 -0.154 0.000 0.242 174 G C -0.065 174.856 174.900 0.035 0.000 0.989 174 G CA -0.198 44.916 45.100 0.022 0.000 0.682 174 G HN 0.610 nan 8.290 nan 0.000 0.522 175 L N 0.027 121.281 121.223 0.052 0.000 2.615 175 L HA 0.341 4.588 4.340 -0.154 0.000 0.284 175 L C 1.428 178.304 176.870 0.010 0.000 1.237 175 L CA 1.607 56.501 54.840 0.090 0.000 0.905 175 L CB 0.415 42.522 42.059 0.080 0.000 1.149 175 L HN 0.321 nan 8.230 nan 0.000 0.499 176 K N 3.901 124.294 120.400 -0.013 0.000 2.262 176 K HA 0.165 4.393 4.320 -0.154 0.000 0.200 176 K C -0.788 175.465 176.600 -0.578 0.000 1.058 176 K CA 0.504 56.594 56.287 -0.328 0.000 0.974 176 K CB 0.325 32.591 32.500 -0.390 0.000 0.910 176 K HN 0.459 nan 8.250 nan 0.000 0.484 177 Y N 1.409 121.812 120.300 0.173 0.000 2.373 177 Y HA 0.317 4.776 4.550 -0.153 0.000 0.336 177 Y C -0.493 175.617 175.900 0.351 0.000 0.979 177 Y CA -1.292 56.923 58.100 0.191 0.000 1.080 177 Y CB 1.394 39.915 38.460 0.102 0.000 1.190 177 Y HN -0.298 nan 8.280 nan 0.000 0.446 178 K N 4.030 124.631 120.400 0.335 0.000 2.414 178 K HA 0.172 4.400 4.320 -0.154 0.000 0.272 178 K C -2.513 174.284 176.600 0.328 0.000 0.993 178 K CA -1.485 54.939 56.287 0.228 0.000 0.964 178 K CB 0.165 32.733 32.500 0.113 0.000 0.925 178 K HN 0.293 nan 8.250 nan 0.000 0.487 179 P HA -0.076 nan 4.420 nan 0.000 0.265 179 P C -0.506 176.865 177.300 0.118 0.000 1.193 179 P CA 0.262 63.459 63.100 0.160 0.000 0.765 179 P CB 0.976 32.580 31.700 -0.160 0.000 0.823 180 A N 3.294 126.198 122.820 0.141 0.000 1.975 180 A HA 0.149 4.376 4.320 -0.154 0.000 0.215 180 A C 0.659 178.276 177.584 0.054 0.000 1.170 180 A CA 1.263 53.357 52.037 0.094 0.000 0.656 180 A CB 0.025 19.091 19.000 0.110 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N 0.061 120.003 119.914 0.045 0.000 2.841 181 V HA 0.293 4.321 4.120 -0.154 0.000 0.310 181 V C -0.992 175.093 176.094 -0.015 0.000 1.090 181 V CA -0.886 61.428 62.300 0.023 0.000 0.930 181 V CB 1.915 33.766 31.823 0.047 0.000 1.014 181 V HN 0.505 nan 8.190 nan 0.000 0.425 182 N N 2.833 121.526 118.700 -0.011 0.000 2.443 182 N HA 0.369 5.017 4.740 -0.154 0.000 0.269 182 N C -0.815 174.701 175.510 0.010 0.000 0.985 182 N CA -0.433 52.603 53.050 -0.023 0.000 0.921 182 N CB 1.413 39.907 38.487 0.012 0.000 1.195 182 N HN 0.781 nan 8.380 nan 0.000 0.492 183 Q N 5.396 125.208 119.800 0.020 0.000 2.303 183 Q HA 0.442 4.690 4.340 -0.154 0.000 0.257 183 Q C -0.905 175.152 176.000 0.096 0.000 0.941 183 Q CA -0.534 55.318 55.803 0.082 0.000 0.931 183 Q CB 0.761 29.569 28.738 0.118 0.000 1.215 183 Q HN 0.674 nan 8.270 nan 0.000 0.437 184 I N -0.412 120.146 120.570 -0.020 0.000 2.994 184 I HA 0.531 4.609 4.170 -0.154 0.000 0.306 184 I C -0.765 174.869 176.117 -0.806 0.000 1.195 184 I CA -1.229 59.906 61.300 -0.275 0.000 1.001 184 I CB 2.095 40.012 38.000 -0.138 0.000 1.244 184 I HN 0.529 nan 8.210 nan 0.000 0.437 185 E N 2.447 121.921 120.200 -1.210 0.000 2.376 185 E HA 0.338 4.596 4.350 -0.154 0.000 0.266 185 E C -1.493 174.789 176.600 -0.529 0.000 1.009 185 E CA -0.142 55.600 56.400 -1.098 0.000 0.902 185 E CB 1.039 30.341 29.700 -0.662 0.000 0.972 185 E HN 0.735 nan 8.360 nan 0.000 0.439 186 C N 6.588 125.668 119.300 -0.366 0.000 3.046 186 C HA 0.506 4.874 4.460 -0.154 0.000 0.388 186 C C -1.602 173.319 174.990 -0.115 0.000 1.041 186 C CA -0.309 58.526 59.018 -0.304 0.000 1.241 186 C CB 0.485 28.110 27.740 -0.192 0.000 1.638 186 C HN 1.010 nan 8.230 nan 0.000 0.539 187 H N 2.128 121.276 119.070 0.129 0.000 2.904 187 H HA 0.283 4.746 4.556 -0.156 0.000 0.290 187 H C -2.892 172.599 175.328 0.272 0.000 1.437 187 H CA -0.969 55.210 56.048 0.218 0.000 1.147 187 H CB 0.411 30.261 29.762 0.147 0.000 1.824 187 H HN 0.120 nan 8.280 nan 0.000 0.505 188 P HA -0.113 nan 4.420 nan 0.000 0.221 188 P C 0.533 178.063 177.300 0.383 0.000 1.145 188 P CA 1.456 64.665 63.100 0.182 0.000 0.795 188 P CB -0.104 31.529 31.700 -0.111 0.000 0.775 189 Y N -2.078 118.549 120.300 0.544 0.000 2.466 189 Y HA 0.377 4.833 4.550 -0.156 0.000 0.272 189 Y C 0.917 177.057 175.900 0.401 0.000 1.169 189 Y CA -0.686 57.709 58.100 0.491 0.000 1.285 189 Y CB -0.146 38.658 38.460 0.573 0.000 1.078 189 Y HN -0.137 nan 8.280 nan 0.000 0.523 190 L N 0.391 121.786 121.223 0.288 0.000 2.534 190 L HA 0.286 4.534 4.340 -0.154 0.000 0.259 190 L C 0.792 177.605 176.870 -0.095 0.000 1.108 190 L CA 0.079 54.906 54.840 -0.022 0.000 0.905 190 L CB 0.616 42.520 42.059 -0.259 0.000 1.138 190 L HN 0.066 nan 8.230 nan 0.000 0.475 191 T N -1.714 112.859 114.554 0.032 0.000 3.081 191 T HA 0.046 4.304 4.350 -0.154 0.000 0.255 191 T C 0.631 175.310 174.700 -0.034 0.000 1.113 191 T CA 0.331 62.458 62.100 0.046 0.000 1.082 191 T CB -0.086 68.857 68.868 0.125 0.000 0.939 191 T HN 0.554 nan 8.240 nan 0.000 0.506 192 Q N 0.673 120.444 119.800 -0.049 0.000 2.457 192 Q HA -0.236 4.012 4.340 -0.154 0.000 0.283 192 Q C 0.674 176.628 176.000 -0.076 0.000 1.234 192 Q CA 0.964 56.730 55.803 -0.062 0.000 0.877 192 Q CB -1.788 26.901 28.738 -0.082 0.000 1.250 192 Q HN 0.761 nan 8.270 nan 0.000 0.481 193 E N 0.641 120.791 120.200 -0.083 0.000 2.085 193 E HA -0.180 4.078 4.350 -0.154 0.000 0.194 193 E C 1.640 178.131 176.600 -0.182 0.000 0.994 193 E CA 1.236 57.570 56.400 -0.109 0.000 0.801 193 E CB 0.035 29.682 29.700 -0.089 0.000 0.743 193 E HN 0.427 nan 8.360 nan 0.000 0.453 194 K N 0.420 120.638 120.400 -0.302 0.000 2.025 194 K HA -0.139 4.089 4.320 -0.154 0.000 0.207 194 K C 2.236 178.540 176.600 -0.494 0.000 1.049 194 K CA 0.720 56.614 56.287 -0.654 0.000 0.933 194 K CB -0.216 31.541 32.500 -1.239 0.000 0.714 194 K HN 0.012 nan 8.250 nan 0.000 0.438 195 L N 1.814 122.956 121.223 -0.135 0.000 2.046 195 L HA -0.132 4.116 4.340 -0.154 0.000 0.208 195 L C 1.969 178.921 176.870 0.137 0.000 1.077 195 L CA 1.472 56.432 54.840 0.200 0.000 0.747 195 L CB -0.373 41.817 42.059 0.218 0.000 0.896 195 L HN 0.151 nan 8.230 nan 0.000 0.432 196 I N -0.816 119.766 120.570 0.020 0.000 2.163 196 I HA -0.371 3.706 4.170 -0.154 0.000 0.243 196 I C 2.615 178.730 176.117 -0.003 0.000 1.085 196 I CA 1.771 63.069 61.300 -0.004 0.000 1.347 196 I CB -0.334 37.630 38.000 -0.060 0.000 1.044 196 I HN 0.467 nan 8.210 nan 0.000 0.408 197 Q N 0.105 119.882 119.800 -0.038 0.000 2.084 197 Q HA -0.288 3.959 4.340 -0.154 0.000 0.202 197 Q C 2.324 178.332 176.000 0.013 0.000 0.978 197 Q CA 1.935 57.713 55.803 -0.042 0.000 0.844 197 Q CB -0.281 28.404 28.738 -0.088 0.000 0.898 197 Q HN 0.569 nan 8.270 nan 0.000 0.426 198 Y N 0.127 120.407 120.300 -0.033 0.000 2.145 198 Y HA -0.305 4.152 4.550 -0.154 0.000 0.286 198 Y C 2.230 178.161 175.900 0.050 0.000 1.145 198 Y CA 1.836 59.968 58.100 0.055 0.000 1.148 198 Y CB -0.597 37.981 38.460 0.198 0.000 0.981 198 Y HN 0.264 nan 8.280 nan 0.000 0.507 199 C N 0.613 119.975 119.300 0.103 0.000 2.462 199 C HA -0.184 4.184 4.460 -0.154 0.000 0.278 199 C C 2.625 177.565 174.990 -0.083 0.000 1.253 199 C CA 1.372 60.394 59.018 0.007 0.000 1.713 199 C CB -1.145 26.654 27.740 0.099 0.000 2.049 199 C HN 0.621 nan 8.230 nan 0.000 0.477 200 Q N 1.056 120.823 119.800 -0.056 0.000 2.181 200 Q HA -0.187 4.060 4.340 -0.154 0.000 0.205 200 Q C 2.344 178.288 176.000 -0.093 0.000 0.980 200 Q CA 1.987 57.750 55.803 -0.067 0.000 0.862 200 Q CB -0.382 28.322 28.738 -0.057 0.000 0.905 200 Q HN 0.859 nan 8.270 nan 0.000 0.429 201 S N 0.413 116.037 115.700 -0.126 0.000 2.423 201 S HA -0.050 4.328 4.470 -0.154 0.000 0.231 201 S C 1.532 176.027 174.600 -0.175 0.000 1.014 201 S CA 0.640 58.756 58.200 -0.141 0.000 0.965 201 S CB 0.114 63.228 63.200 -0.143 0.000 0.785 201 S HN 0.103 nan 8.310 nan 0.000 0.495 202 K N 0.997 121.251 120.400 -0.242 0.000 2.417 202 K HA 0.290 4.518 4.320 -0.154 0.000 0.196 202 K C 1.309 177.842 176.600 -0.112 0.000 1.023 202 K CA 0.508 56.670 56.287 -0.207 0.000 1.122 202 K CB -0.486 31.835 32.500 -0.299 0.000 0.850 202 K HN 0.589 nan 8.250 nan 0.000 0.521 203 G N 1.879 110.626 108.800 -0.088 0.000 2.153 203 G HA2 -0.271 3.596 3.960 -0.154 0.000 0.252 203 G HA3 -0.271 3.596 3.960 -0.154 0.000 0.252 203 G C 0.119 174.997 174.900 -0.037 0.000 0.994 203 G CA 0.063 45.132 45.100 -0.051 0.000 0.698 203 G HN 0.345 nan 8.290 nan 0.000 0.521 204 I N 0.890 121.432 120.570 -0.047 0.000 2.315 204 I HA 0.335 4.413 4.170 -0.154 0.000 0.291 204 I C 0.914 177.020 176.117 -0.018 0.000 1.006 204 I CA -0.986 60.301 61.300 -0.022 0.000 1.265 204 I CB 1.556 39.545 38.000 -0.018 0.000 1.387 204 I HN -0.134 nan 8.210 nan 0.000 0.475 205 V N 7.583 127.490 119.914 -0.012 0.000 2.614 205 V HA 0.113 4.141 4.120 -0.154 0.000 0.291 205 V C 0.299 176.388 176.094 -0.009 0.000 1.049 205 V CA -0.300 61.989 62.300 -0.018 0.000 1.038 205 V CB 1.601 33.409 31.823 -0.025 0.000 0.980 205 V HN 0.381 nan 8.190 nan 0.000 0.481 206 V N 4.253 124.157 119.914 -0.017 0.000 2.427 206 V HA 0.372 4.399 4.120 -0.154 0.000 0.286 206 V C 0.288 176.380 176.094 -0.004 0.000 1.034 206 V CA -0.369 61.925 62.300 -0.010 0.000 0.893 206 V CB 1.960 33.769 31.823 -0.023 0.000 0.982 206 V HN 0.967 nan 8.190 nan 0.000 0.452 207 T N 4.411 118.978 114.554 0.023 0.000 2.758 207 T HA 0.565 4.823 4.350 -0.154 0.000 0.285 207 T C 0.175 174.903 174.700 0.046 0.000 0.981 207 T CA -0.221 61.914 62.100 0.057 0.000 0.965 207 T CB 1.338 70.276 68.868 0.118 0.000 0.927 207 T HN 0.867 nan 8.240 nan 0.000 0.448 208 A N 4.152 126.990 122.820 0.030 0.000 2.310 208 A HA 0.561 4.789 4.320 -0.154 0.000 0.300 208 A C -0.216 177.445 177.584 0.127 0.000 1.269 208 A CA -0.614 51.428 52.037 0.008 0.000 0.909 208 A CB -0.470 18.517 19.000 -0.021 0.000 1.144 208 A HN 0.817 nan 8.150 nan 0.000 0.540 209 Y N 1.066 121.419 120.300 0.088 0.000 2.432 209 Y HA 0.549 5.019 4.550 -0.134 0.000 0.322 209 Y C 0.584 176.603 175.900 0.199 0.000 1.246 209 Y CA -1.331 56.852 58.100 0.138 0.000 1.268 209 Y CB 0.481 39.025 38.460 0.141 0.000 1.276 209 Y HN 0.759 nan 8.280 nan 0.000 0.499 210 S N 1.411 117.456 115.700 0.575 0.000 3.614 210 S HA -0.132 4.246 4.470 -0.154 0.000 0.360 210 S C -1.656 173.157 174.600 0.355 0.000 1.023 210 S CA 0.641 59.114 58.200 0.456 0.000 1.114 210 S CB -1.371 62.167 63.200 0.564 0.000 0.907 210 S HN 0.870 nan 8.310 nan 0.000 0.470 211 P HA -0.048 nan 4.420 nan 0.000 0.222 211 P C 1.033 178.436 177.300 0.172 0.000 1.147 211 P CA 0.850 64.090 63.100 0.233 0.000 0.790 211 P CB -0.008 31.794 31.700 0.170 0.000 0.780 212 L N -1.953 119.347 121.223 0.127 0.000 2.607 212 L HA 0.300 4.548 4.340 -0.154 0.000 0.228 212 L C 1.560 178.447 176.870 0.027 0.000 1.123 212 L CA 0.681 55.559 54.840 0.063 0.000 0.890 212 L CB -0.747 41.346 42.059 0.057 0.000 1.103 212 L HN 0.101 nan 8.230 nan 0.000 0.468 213 G N -0.273 108.542 108.800 0.025 0.000 2.157 213 G HA2 -0.319 3.549 3.960 -0.154 0.000 0.248 213 G HA3 -0.319 3.549 3.960 -0.154 0.000 0.248 213 G C 0.532 175.528 174.900 0.161 0.000 0.979 213 G CA 0.310 45.441 45.100 0.053 0.000 0.650 213 G HN 0.265 nan 8.290 nan 0.000 0.529 214 S N -0.201 115.572 115.700 0.120 0.000 3.524 214 S HA -0.140 4.237 4.470 -0.154 0.000 0.377 214 S C -0.055 174.535 174.600 -0.017 0.000 0.949 214 S CA 1.149 59.386 58.200 0.061 0.000 1.264 214 S CB -0.320 62.969 63.200 0.149 0.000 0.918 214 S HN 0.610 nan 8.310 nan 0.000 0.517 215 P HA -0.044 nan 4.420 nan 0.000 0.225 215 P C 0.877 178.102 177.300 -0.125 0.000 1.148 215 P CA 1.284 64.359 63.100 -0.041 0.000 0.779 215 P CB -0.125 31.557 31.700 -0.029 0.000 0.780 216 D N -0.352 119.926 120.400 -0.203 0.000 2.340 216 D HA -0.063 4.485 4.640 -0.154 0.000 0.220 216 D C 0.711 176.747 176.300 -0.439 0.000 1.039 216 D CA -0.184 53.646 54.000 -0.283 0.000 0.866 216 D CB -0.766 39.863 40.800 -0.284 0.000 0.913 216 D HN 0.245 nan 8.370 nan 0.000 0.523 217 R N 1.256 121.451 120.500 -0.510 0.000 2.537 217 R HA 0.062 4.309 4.340 -0.154 0.000 0.281 217 R C -1.604 174.231 176.300 -0.775 0.000 0.988 217 R CA -0.731 54.864 56.100 -0.841 0.000 1.077 217 R CB -0.183 29.598 30.300 -0.864 0.000 0.932 217 R HN -0.120 nan 8.270 nan 0.000 0.409 218 P HA -0.148 nan 4.420 nan 0.000 0.219 218 P C 0.273 177.508 177.300 -0.107 0.000 1.146 218 P CA 1.271 64.194 63.100 -0.295 0.000 0.808 218 P CB -0.140 31.518 31.700 -0.070 0.000 0.779 219 W N -0.976 120.363 121.300 0.065 0.000 3.330 219 W HA 0.681 5.255 4.660 -0.143 0.000 0.348 219 W C 0.129 176.707 176.519 0.100 0.000 1.205 219 W CA -0.909 56.481 57.345 0.075 0.000 1.841 219 W CB -1.254 28.258 29.460 0.086 0.000 1.084 219 W HN -0.131 nan 8.180 nan 0.000 0.665 220 A N 2.242 125.057 122.820 -0.010 0.000 2.531 220 A HA 0.350 4.578 4.320 -0.154 0.000 0.236 220 A C 0.239 177.902 177.584 0.131 0.000 1.062 220 A CA 0.182 52.274 52.037 0.092 0.000 0.760 220 A CB 0.221 19.221 19.000 0.000 0.000 0.995 220 A HN 0.402 nan 8.150 nan 0.000 0.501 221 K N 2.182 122.678 120.400 0.159 0.000 2.375 221 K HA 0.411 4.639 4.320 -0.154 0.000 0.249 221 K C -2.206 174.434 176.600 0.067 0.000 0.942 221 K CA -1.822 54.532 56.287 0.113 0.000 0.806 221 K CB 2.035 34.617 32.500 0.136 0.000 1.227 221 K HN 0.278 nan 8.250 nan 0.000 0.430 222 P HA -0.158 nan 4.420 nan 0.000 0.219 222 P C 0.022 177.317 177.300 -0.009 0.000 1.146 222 P CA 1.208 64.313 63.100 0.009 0.000 0.808 222 P CB 0.317 32.020 31.700 0.006 0.000 0.779 223 E N -0.740 119.461 120.200 0.002 0.000 2.208 223 E HA -0.056 4.202 4.350 -0.154 0.000 0.193 223 E C 0.534 177.096 176.600 -0.065 0.000 0.988 223 E CA 0.448 56.834 56.400 -0.024 0.000 0.828 223 E CB -0.742 28.957 29.700 -0.001 0.000 0.763 223 E HN 0.323 nan 8.360 nan 0.000 0.478 224 D N 2.279 122.660 120.400 -0.031 0.000 2.419 224 D HA 0.005 4.553 4.640 -0.154 0.000 0.236 224 D C -1.887 174.221 176.300 -0.319 0.000 1.165 224 D CA -0.739 53.185 54.000 -0.126 0.000 0.882 224 D CB 0.105 40.966 40.800 0.101 0.000 1.201 224 D HN 0.034 nan 8.370 nan 0.000 0.443 225 P HA 0.107 nan 4.420 nan 0.000 0.276 225 P C -0.779 176.285 177.300 -0.393 0.000 1.252 225 P CA -0.485 62.271 63.100 -0.573 0.000 0.802 225 P CB 0.870 32.025 31.700 -0.908 0.000 1.035 226 S N 0.957 116.587 115.700 -0.117 0.000 2.779 226 S HA 0.265 4.643 4.470 -0.154 0.000 0.293 226 S C 1.003 175.648 174.600 0.075 0.000 1.150 226 S CA -0.756 57.438 58.200 -0.010 0.000 1.057 226 S CB 0.005 63.185 63.200 -0.033 0.000 1.021 226 S HN 0.293 nan 8.310 nan 0.000 0.485 227 L N 4.200 125.444 121.223 0.036 0.000 2.083 227 L HA -0.048 4.200 4.340 -0.154 0.000 0.209 227 L C 2.086 178.913 176.870 -0.072 0.000 1.083 227 L CA 1.318 56.075 54.840 -0.139 0.000 0.752 227 L CB -0.308 41.584 42.059 -0.278 0.000 0.899 227 L HN 0.681 nan 8.230 nan 0.000 0.433 228 L N -0.739 120.462 121.223 -0.037 0.000 2.291 228 L HA -0.150 4.098 4.340 -0.154 0.000 0.214 228 L C 1.774 178.630 176.870 -0.023 0.000 1.120 228 L CA 0.985 55.810 54.840 -0.026 0.000 0.799 228 L CB -0.192 41.858 42.059 -0.015 0.000 0.925 228 L HN 0.285 nan 8.230 nan 0.000 0.446 229 E N -1.155 119.032 120.200 -0.021 0.000 2.463 229 E HA -0.020 4.238 4.350 -0.154 0.000 0.193 229 E C 0.035 176.618 176.600 -0.028 0.000 1.041 229 E CA -0.265 56.120 56.400 -0.025 0.000 0.879 229 E CB 0.260 29.943 29.700 -0.028 0.000 0.997 229 E HN 0.189 nan 8.360 nan 0.000 0.478 230 D N 2.054 122.440 120.400 -0.024 0.000 2.346 230 D HA -0.005 4.543 4.640 -0.154 0.000 0.260 230 D C -1.419 174.851 176.300 -0.050 0.000 1.252 230 D CA -1.954 52.024 54.000 -0.036 0.000 0.895 230 D CB 1.232 42.017 40.800 -0.025 0.000 1.097 230 D HN -0.013 nan 8.370 nan 0.000 0.489 231 P HA -0.082 nan 4.420 nan 0.000 0.223 231 P C 1.085 178.363 177.300 -0.036 0.000 1.151 231 P CA 0.660 63.735 63.100 -0.041 0.000 0.787 231 P CB 0.483 32.158 31.700 -0.042 0.000 0.788 232 R N -0.219 120.242 120.500 -0.066 0.000 2.075 232 R HA 0.019 4.267 4.340 -0.154 0.000 0.232 232 R C 2.555 178.882 176.300 0.046 0.000 1.126 232 R CA 1.172 57.255 56.100 -0.027 0.000 0.963 232 R CB -0.750 29.460 30.300 -0.150 0.000 0.858 232 R HN 0.237 nan 8.270 nan 0.000 0.435 233 I N 1.000 121.582 120.570 0.020 0.000 2.252 233 I HA -0.225 3.853 4.170 -0.154 0.000 0.245 233 I C 2.081 178.214 176.117 0.028 0.000 1.102 233 I CA 1.235 62.564 61.300 0.049 0.000 1.385 233 I CB -0.319 37.684 38.000 0.005 0.000 1.064 233 I HN 0.099 nan 8.210 nan 0.000 0.414 234 K N 1.213 121.615 120.400 0.004 0.000 2.113 234 K HA -0.203 4.025 4.320 -0.154 0.000 0.208 234 K C 2.255 178.860 176.600 0.008 0.000 1.047 234 K CA 1.692 57.979 56.287 -0.000 0.000 0.928 234 K CB -0.274 32.219 32.500 -0.012 0.000 0.716 234 K HN 0.356 nan 8.250 nan 0.000 0.446 235 A N 1.329 124.158 122.820 0.015 0.000 1.930 235 A HA -0.101 4.127 4.320 -0.154 0.000 0.217 235 A C 2.055 179.657 177.584 0.030 0.000 1.175 235 A CA 1.031 53.077 52.037 0.016 0.000 0.627 235 A CB -0.442 18.568 19.000 0.018 0.000 0.815 235 A HN 0.158 nan 8.150 nan 0.000 0.443 236 I N -0.223 120.385 120.570 0.062 0.000 2.226 236 I HA -0.276 3.802 4.170 -0.154 0.000 0.245 236 I C 2.978 179.187 176.117 0.152 0.000 1.100 236 I CA 1.139 62.507 61.300 0.113 0.000 1.374 236 I CB -0.565 37.515 38.000 0.133 0.000 1.057 236 I HN 0.370 nan 8.210 nan 0.000 0.413 237 A N 1.016 123.887 122.820 0.085 0.000 1.877 237 A HA -0.149 4.079 4.320 -0.154 0.000 0.216 237 A C 2.562 180.153 177.584 0.011 0.000 1.186 237 A CA 1.921 53.981 52.037 0.040 0.000 0.620 237 A CB -0.778 18.219 19.000 -0.005 0.000 0.822 237 A HN 0.436 nan 8.150 nan 0.000 0.443 238 A N -0.433 122.387 122.820 -0.001 0.000 1.969 238 A HA -0.137 4.091 4.320 -0.154 0.000 0.218 238 A C 2.132 179.693 177.584 -0.039 0.000 1.169 238 A CA 1.822 53.846 52.037 -0.022 0.000 0.635 238 A CB -0.437 18.551 19.000 -0.020 0.000 0.810 238 A HN 0.494 nan 8.150 nan 0.000 0.445 239 K N -0.755 119.613 120.400 -0.054 0.000 2.063 239 K HA -0.213 4.015 4.320 -0.154 0.000 0.208 239 K C 1.282 177.749 176.600 -0.223 0.000 1.048 239 K CA 1.662 57.860 56.287 -0.148 0.000 0.928 239 K CB -0.302 32.077 32.500 -0.202 0.000 0.713 239 K HN 0.672 nan 8.250 nan 0.000 0.442 240 H N -0.385 118.664 119.070 -0.036 0.000 2.539 240 H HA 0.013 4.477 4.556 -0.153 0.000 0.269 240 H C 0.241 175.488 175.328 -0.135 0.000 0.980 240 H CA 0.323 56.333 56.048 -0.063 0.000 1.152 240 H CB 0.128 29.843 29.762 -0.078 0.000 1.407 240 H HN 0.300 nan 8.280 nan 0.000 0.564 241 N N 1.432 120.113 118.700 -0.032 0.000 2.738 241 N HA -0.172 4.476 4.740 -0.154 0.000 0.249 241 N C -0.926 174.508 175.510 -0.126 0.000 1.047 241 N CA 0.480 53.493 53.050 -0.063 0.000 0.707 241 N CB -0.486 37.975 38.487 -0.043 0.000 0.937 241 N HN 0.206 nan 8.380 nan 0.000 0.545 242 K N -0.756 119.542 120.400 -0.170 0.000 2.433 242 K HA 0.525 4.753 4.320 -0.154 0.000 0.252 242 K C 0.162 176.674 176.600 -0.146 0.000 1.015 242 K CA -0.263 55.870 56.287 -0.257 0.000 0.860 242 K CB 0.992 33.130 32.500 -0.603 0.000 1.359 242 K HN 0.284 nan 8.250 nan 0.000 0.452 243 T N -1.923 112.559 114.554 -0.120 0.000 2.882 243 T HA 0.127 4.385 4.350 -0.154 0.000 0.287 243 T C 1.246 175.921 174.700 -0.041 0.000 1.014 243 T CA -0.204 61.861 62.100 -0.059 0.000 1.049 243 T CB 0.708 69.556 68.868 -0.033 0.000 1.001 243 T HN 0.477 nan 8.240 nan 0.000 0.525 244 T N 1.934 116.476 114.554 -0.019 0.000 2.653 244 T HA -0.170 4.087 4.350 -0.154 0.000 0.268 244 T C 2.406 177.111 174.700 0.009 0.000 1.035 244 T CA 1.717 63.814 62.100 -0.005 0.000 1.154 244 T CB -0.965 67.897 68.868 -0.010 0.000 0.862 244 T HN 0.846 nan 8.240 nan 0.000 0.441 245 A N 1.314 124.140 122.820 0.011 0.000 1.917 245 A HA -0.241 3.987 4.320 -0.154 0.000 0.219 245 A C 2.317 179.930 177.584 0.049 0.000 1.182 245 A CA 1.959 54.015 52.037 0.031 0.000 0.633 245 A CB -0.779 18.241 19.000 0.032 0.000 0.819 245 A HN 0.591 nan 8.150 nan 0.000 0.448 246 Q N -0.767 119.053 119.800 0.033 0.000 2.079 246 Q HA -0.091 4.156 4.340 -0.154 0.000 0.200 246 Q C 2.145 178.248 176.000 0.172 0.000 0.974 246 Q CA 1.528 57.369 55.803 0.063 0.000 0.840 246 Q CB -0.308 28.408 28.738 -0.037 0.000 0.898 246 Q HN 0.491 nan 8.270 nan 0.000 0.430 247 V N 1.027 121.021 119.914 0.133 0.000 2.343 247 V HA -0.261 3.767 4.120 -0.154 0.000 0.247 247 V C 2.117 178.300 176.094 0.148 0.000 1.051 247 V CA 1.556 63.971 62.300 0.190 0.000 1.036 247 V CB -0.443 31.443 31.823 0.105 0.000 0.654 247 V HN 0.376 nan 8.190 nan 0.000 0.451 248 L N -0.885 120.400 121.223 0.103 0.000 2.191 248 L HA -0.151 4.097 4.340 -0.154 0.000 0.212 248 L C 2.234 179.203 176.870 0.165 0.000 1.103 248 L CA 1.443 56.358 54.840 0.125 0.000 0.769 248 L CB -0.388 41.716 42.059 0.076 0.000 0.908 248 L HN 0.311 nan 8.230 nan 0.000 0.438 249 I N -0.845 119.790 120.570 0.108 0.000 2.400 249 I HA -0.194 3.883 4.170 -0.154 0.000 0.248 249 I C 2.706 178.813 176.117 -0.017 0.000 1.109 249 I CA 0.525 61.855 61.300 0.050 0.000 1.425 249 I CB -0.147 37.865 38.000 0.021 0.000 1.094 249 I HN 0.140 nan 8.210 nan 0.000 0.425 250 R N 1.223 121.712 120.500 -0.019 0.000 2.096 250 R HA -0.226 4.022 4.340 -0.154 0.000 0.235 250 R C 2.175 178.427 176.300 -0.081 0.000 1.127 250 R CA 1.547 57.547 56.100 -0.167 0.000 0.968 250 R CB -0.853 29.265 30.300 -0.304 0.000 0.861 250 R HN 0.268 nan 8.270 nan 0.000 0.440 251 F N 2.310 122.195 119.950 -0.110 0.000 2.043 251 F HA -0.116 4.317 4.527 -0.156 0.000 0.297 251 F C -1.011 174.736 175.800 -0.087 0.000 1.121 251 F CA 1.453 59.402 58.000 -0.085 0.000 1.199 251 F CB -1.273 37.706 39.000 -0.035 0.000 0.968 251 F HN 0.097 nan 8.300 nan 0.000 0.478 252 P HA -0.182 nan 4.420 nan 0.000 0.218 252 P C 2.021 179.160 177.300 -0.268 0.000 1.149 252 P CA 1.983 64.837 63.100 -0.410 0.000 0.817 252 P CB -0.380 31.189 31.700 -0.217 0.000 0.785 253 M N -0.456 119.021 119.600 -0.205 0.000 2.108 253 M HA -0.189 4.198 4.480 -0.154 0.000 0.261 253 M C 2.261 178.451 176.300 -0.184 0.000 1.066 253 M CA 1.903 57.090 55.300 -0.189 0.000 1.107 253 M CB -0.942 31.513 32.600 -0.242 0.000 1.356 253 M HN -0.035 nan 8.290 nan 0.000 0.406 254 Q N -0.236 119.445 119.800 -0.199 0.000 2.488 254 Q HA -0.041 4.206 4.340 -0.154 0.000 0.211 254 Q C 1.079 176.982 176.000 -0.162 0.000 0.967 254 Q CA 0.559 56.263 55.803 -0.165 0.000 0.926 254 Q CB 0.078 28.729 28.738 -0.145 0.000 0.992 254 Q HN 0.503 nan 8.270 nan 0.000 0.506 255 R N 0.115 120.484 120.500 -0.217 0.000 2.388 255 R HA 0.138 4.386 4.340 -0.154 0.000 0.247 255 R C -0.291 175.915 176.300 -0.156 0.000 0.931 255 R CA -0.073 55.904 56.100 -0.206 0.000 1.082 255 R CB 0.025 30.139 30.300 -0.310 0.000 1.135 255 R HN 0.245 nan 8.270 nan 0.000 0.525 256 N N 0.652 119.272 118.700 -0.133 0.000 2.754 256 N HA -0.166 4.482 4.740 -0.154 0.000 0.248 256 N C -1.065 174.388 175.510 -0.095 0.000 1.093 256 N CA 0.306 53.296 53.050 -0.100 0.000 0.699 256 N CB -0.789 37.649 38.487 -0.081 0.000 1.016 256 N HN 0.195 nan 8.380 nan 0.000 0.552 257 L N -0.490 120.665 121.223 -0.113 0.000 2.334 257 L HA 0.673 4.921 4.340 -0.154 0.000 0.270 257 L C 0.738 177.571 176.870 -0.062 0.000 1.018 257 L CA -1.248 53.538 54.840 -0.091 0.000 0.811 257 L CB 1.223 43.209 42.059 -0.121 0.000 1.271 257 L HN -0.214 nan 8.230 nan 0.000 0.443 258 V N 1.483 121.383 119.914 -0.023 0.000 2.785 258 V HA 0.446 4.474 4.120 -0.154 0.000 0.300 258 V C -0.084 176.028 176.094 0.029 0.000 1.062 258 V CA -0.488 61.825 62.300 0.022 0.000 1.029 258 V CB 2.146 34.013 31.823 0.074 0.000 1.024 258 V HN 0.483 nan 8.190 nan 0.000 0.477 259 V N 5.416 125.353 119.914 0.038 0.000 2.841 259 V HA 0.627 4.655 4.120 -0.154 0.000 0.310 259 V C -0.619 175.502 176.094 0.045 0.000 1.090 259 V CA -0.590 61.734 62.300 0.041 0.000 0.930 259 V CB 2.071 33.900 31.823 0.009 0.000 1.014 259 V HN 0.798 nan 8.190 nan 0.000 0.425 260 I N 3.883 124.500 120.570 0.078 0.000 2.956 260 I HA 0.536 4.614 4.170 -0.154 0.000 0.311 260 I C -2.618 173.568 176.117 0.115 0.000 1.436 260 I CA -1.817 59.520 61.300 0.062 0.000 0.872 260 I CB 1.243 39.273 38.000 0.049 0.000 2.099 260 I HN 0.371 nan 8.210 nan 0.000 0.624 261 P HA 0.013 nan 4.420 nan 0.000 0.267 261 P C -0.594 176.767 177.300 0.101 0.000 1.205 261 P CA 0.135 63.313 63.100 0.129 0.000 0.765 261 P CB 1.165 32.949 31.700 0.140 0.000 0.828 262 K N 2.466 122.906 120.400 0.067 0.000 2.183 262 K HA 0.463 4.691 4.320 -0.154 0.000 0.274 262 K C -0.842 175.752 176.600 -0.010 0.000 1.009 262 K CA -0.326 55.969 56.287 0.014 0.000 0.888 262 K CB 0.978 33.476 32.500 -0.004 0.000 1.078 262 K HN 0.449 nan 8.250 nan 0.000 0.459 263 S N 1.790 117.467 115.700 -0.038 0.000 2.607 263 S HA 0.455 4.832 4.470 -0.154 0.000 0.273 263 S C -0.314 174.246 174.600 -0.067 0.000 1.148 263 S CA -0.456 57.716 58.200 -0.047 0.000 0.833 263 S CB 1.290 64.478 63.200 -0.019 0.000 1.130 263 S HN 0.454 nan 8.310 nan 0.000 0.470 264 V N -0.125 119.751 119.914 -0.062 0.000 3.253 264 V HA 0.468 4.496 4.120 -0.154 0.000 0.320 264 V C 0.019 176.087 176.094 -0.044 0.000 1.442 264 V CA -0.135 62.130 62.300 -0.058 0.000 1.097 264 V CB 0.113 31.900 31.823 -0.061 0.000 1.008 264 V HN 0.642 nan 8.190 nan 0.000 0.463 265 T N 3.303 117.836 114.554 -0.035 0.000 2.733 265 T HA 0.394 4.652 4.350 -0.154 0.000 0.294 265 T C -1.754 172.940 174.700 -0.011 0.000 0.956 265 T CA -0.850 61.237 62.100 -0.021 0.000 0.987 265 T CB 1.636 70.495 68.868 -0.015 0.000 0.920 265 T HN 0.140 nan 8.240 nan 0.000 0.470 266 P HA -0.164 nan 4.420 nan 0.000 0.216 266 P C 1.242 178.555 177.300 0.021 0.000 1.154 266 P CA 1.171 64.270 63.100 -0.002 0.000 0.865 266 P CB 0.275 31.973 31.700 -0.003 0.000 0.789 267 E N -0.956 119.257 120.200 0.021 0.000 2.106 267 E HA -0.133 4.125 4.350 -0.154 0.000 0.192 267 E C 2.079 178.709 176.600 0.050 0.000 0.984 267 E CA 1.111 57.531 56.400 0.033 0.000 0.806 267 E CB -0.527 29.186 29.700 0.021 0.000 0.750 267 E HN 0.249 nan 8.360 nan 0.000 0.458 268 R N -0.058 120.467 120.500 0.042 0.000 2.093 268 R HA 0.086 4.334 4.340 -0.154 0.000 0.224 268 R C 2.315 178.676 176.300 0.101 0.000 1.101 268 R CA 0.766 56.901 56.100 0.058 0.000 0.979 268 R CB -0.275 30.045 30.300 0.033 0.000 0.877 268 R HN 0.163 nan 8.270 nan 0.000 0.441 269 I N 0.886 121.506 120.570 0.083 0.000 2.163 269 I HA -0.320 3.757 4.170 -0.154 0.000 0.243 269 I C 2.590 178.884 176.117 0.296 0.000 1.085 269 I CA 1.521 62.895 61.300 0.124 0.000 1.347 269 I CB -0.367 37.623 38.000 -0.016 0.000 1.044 269 I HN 0.200 nan 8.210 nan 0.000 0.408 270 A N 0.254 123.194 122.820 0.200 0.000 1.858 270 A HA -0.279 3.949 4.320 -0.154 0.000 0.216 270 A C 2.338 180.069 177.584 0.244 0.000 1.190 270 A CA 1.961 54.129 52.037 0.218 0.000 0.617 270 A CB -0.798 18.278 19.000 0.127 0.000 0.827 270 A HN 0.520 nan 8.150 nan 0.000 0.443 271 E N -0.017 120.285 120.200 0.169 0.000 2.070 271 E HA -0.286 3.972 4.350 -0.154 0.000 0.197 271 E C 1.596 178.291 176.600 0.157 0.000 1.004 271 E CA 1.688 58.169 56.400 0.135 0.000 0.805 271 E CB -0.257 29.493 29.700 0.083 0.000 0.744 271 E HN 0.533 nan 8.360 nan 0.000 0.451 272 N N -0.122 118.697 118.700 0.198 0.000 2.289 272 N HA -0.149 4.499 4.740 -0.154 0.000 0.184 272 N C 1.349 176.974 175.510 0.190 0.000 1.016 272 N CA 0.809 53.977 53.050 0.197 0.000 0.872 272 N CB -0.442 38.197 38.487 0.254 0.000 0.973 272 N HN 0.249 nan 8.380 nan 0.000 0.433 273 F N 1.254 121.258 119.950 0.091 0.000 2.407 273 F HA 0.090 4.524 4.527 -0.156 0.000 0.299 273 F C 0.890 176.735 175.800 0.074 0.000 1.097 273 F CA 0.593 58.562 58.000 -0.052 0.000 1.422 273 F CB 0.170 39.095 39.000 -0.126 0.000 1.067 273 F HN -0.195 nan 8.300 nan 0.000 0.539 274 K N 1.092 121.581 120.400 0.148 0.000 2.737 274 K HA 0.146 4.374 4.320 -0.154 0.000 0.251 274 K C 0.156 176.794 176.600 0.064 0.000 1.280 274 K CA 0.087 56.447 56.287 0.122 0.000 1.219 274 K CB -0.152 32.430 32.500 0.136 0.000 1.587 274 K HN 0.208 nan 8.250 nan 0.000 0.279 275 V N -2.114 117.747 119.914 -0.088 0.000 3.111 275 V HA 0.255 4.283 4.120 -0.154 0.000 0.343 275 V C 0.051 175.845 176.094 -0.500 0.000 1.417 275 V CA -0.361 61.843 62.300 -0.159 0.000 1.142 275 V CB -0.573 31.070 31.823 -0.301 0.000 1.114 275 V HN 0.270 nan 8.190 nan 0.000 0.520 276 F N 1.603 121.491 119.950 -0.105 0.000 2.688 276 F HA 0.389 4.823 4.527 -0.154 0.000 0.310 276 F C 1.493 177.263 175.800 -0.050 0.000 1.098 276 F CA 0.013 57.930 58.000 -0.138 0.000 1.228 276 F CB 0.725 39.615 39.000 -0.182 0.000 1.042 276 F HN 0.341 nan 8.300 nan 0.000 0.557 277 D N 0.094 120.610 120.400 0.192 0.000 2.398 277 D HA 0.073 4.621 4.640 -0.154 0.000 0.210 277 D C 0.172 176.618 176.300 0.243 0.000 1.094 277 D CA 0.146 54.259 54.000 0.188 0.000 0.839 277 D CB -0.237 40.668 40.800 0.174 0.000 0.963 277 D HN 0.226 nan 8.370 nan 0.000 0.506 278 F N -0.617 119.312 119.950 -0.035 0.000 2.685 278 F HA 0.742 5.176 4.527 -0.155 0.000 0.315 278 F C -1.620 174.117 175.800 -0.105 0.000 1.126 278 F CA -1.526 56.441 58.000 -0.054 0.000 0.950 278 F CB 1.484 40.443 39.000 -0.067 0.000 1.360 278 F HN -0.213 nan 8.300 nan 0.000 0.469 279 E N 2.194 122.228 120.200 -0.277 0.000 2.260 279 E HA 0.496 4.754 4.350 -0.154 0.000 0.266 279 E C -1.641 174.792 176.600 -0.277 0.000 0.887 279 E CA -0.741 55.439 56.400 -0.366 0.000 0.777 279 E CB 1.727 31.344 29.700 -0.139 0.000 1.205 279 E HN 0.823 nan 8.360 nan 0.000 0.414 280 L N 3.110 124.118 121.223 -0.358 0.000 2.426 280 L HA 0.198 4.446 4.340 -0.154 0.000 0.271 280 L C 0.780 177.655 176.870 0.007 0.000 1.169 280 L CA -0.236 54.519 54.840 -0.141 0.000 0.836 280 L CB 0.771 42.780 42.059 -0.084 0.000 1.112 280 L HN 0.607 nan 8.230 nan 0.000 0.465 281 S N 0.969 116.741 115.700 0.120 0.000 2.624 281 S HA 0.151 4.529 4.470 -0.154 0.000 0.263 281 S C 1.119 175.744 174.600 0.043 0.000 1.287 281 S CA -0.488 57.760 58.200 0.081 0.000 0.990 281 S CB 1.376 64.634 63.200 0.097 0.000 0.950 281 S HN 0.609 nan 8.310 nan 0.000 0.561 282 S N 0.594 116.309 115.700 0.025 0.000 2.370 282 S HA -0.177 4.201 4.470 -0.154 0.000 0.226 282 S C 1.933 176.541 174.600 0.013 0.000 1.033 282 S CA 1.490 59.698 58.200 0.014 0.000 1.011 282 S CB -0.672 62.532 63.200 0.005 0.000 0.852 282 S HN 0.782 nan 8.310 nan 0.000 0.457 283 Q N 1.775 121.584 119.800 0.015 0.000 2.084 283 Q HA -0.147 4.101 4.340 -0.154 0.000 0.202 283 Q C 1.407 177.404 176.000 -0.004 0.000 0.978 283 Q CA 1.731 57.537 55.803 0.005 0.000 0.844 283 Q CB -0.602 28.142 28.738 0.010 0.000 0.898 283 Q HN 0.404 nan 8.270 nan 0.000 0.426 284 D N -0.821 119.595 120.400 0.026 0.000 2.123 284 D HA -0.180 4.367 4.640 -0.154 0.000 0.196 284 D C 1.727 178.009 176.300 -0.030 0.000 0.992 284 D CA 1.254 55.266 54.000 0.020 0.000 0.833 284 D CB -0.091 40.772 40.800 0.105 0.000 0.954 284 D HN 0.321 nan 8.370 nan 0.000 0.455 285 M N 0.448 120.060 119.600 0.020 0.000 2.132 285 M HA -0.084 4.304 4.480 -0.154 0.000 0.263 285 M C 2.231 178.549 176.300 0.029 0.000 1.065 285 M CA 1.117 56.465 55.300 0.080 0.000 1.122 285 M CB -1.250 31.407 32.600 0.095 0.000 1.365 285 M HN -0.042 nan 8.290 nan 0.000 0.411 286 T N 0.571 115.115 114.554 -0.017 0.000 2.746 286 T HA -0.106 4.152 4.350 -0.154 0.000 0.267 286 T C 1.842 176.460 174.700 -0.138 0.000 1.039 286 T CA 1.955 64.027 62.100 -0.047 0.000 1.142 286 T CB -0.384 68.464 68.868 -0.032 0.000 0.866 286 T HN 0.399 nan 8.240 nan 0.000 0.444 287 T N 2.726 117.168 114.554 -0.187 0.000 2.652 287 T HA -0.033 4.225 4.350 -0.154 0.000 0.267 287 T C 2.008 176.227 174.700 -0.801 0.000 1.039 287 T CA 1.080 62.959 62.100 -0.368 0.000 1.153 287 T CB -0.619 68.105 68.868 -0.240 0.000 0.863 287 T HN 0.233 nan 8.240 nan 0.000 0.428 288 L N 0.289 121.123 121.223 -0.648 0.000 2.042 288 L HA -0.078 4.170 4.340 -0.154 0.000 0.210 288 L C 2.552 179.110 176.870 -0.520 0.000 1.076 288 L CA 1.127 55.492 54.840 -0.792 0.000 0.749 288 L CB -0.604 40.892 42.059 -0.938 0.000 0.893 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.418 120.681 121.223 -0.207 0.000 2.131 289 L HA -0.193 4.054 4.340 -0.154 0.000 0.210 289 L C 2.739 179.593 176.870 -0.025 0.000 1.092 289 L CA 1.471 56.325 54.840 0.023 0.000 0.759 289 L CB -0.452 41.653 42.059 0.076 0.000 0.903 289 L HN 0.397 nan 8.230 nan 0.000 0.435 290 S N -1.466 114.145 115.700 -0.148 0.000 2.555 290 S HA -0.129 4.249 4.470 -0.154 0.000 0.230 290 S C 1.546 176.216 174.600 0.116 0.000 0.978 290 S CA 0.318 58.489 58.200 -0.049 0.000 0.934 290 S CB -0.395 62.757 63.200 -0.080 0.000 0.766 290 S HN 0.373 nan 8.310 nan 0.000 0.533 291 Y N 2.062 122.412 120.300 0.082 0.000 2.529 291 Y HA 0.361 4.819 4.550 -0.155 0.000 0.290 291 Y C 0.997 177.035 175.900 0.229 0.000 1.177 291 Y CA -1.591 56.599 58.100 0.151 0.000 1.305 291 Y CB -1.596 36.972 38.460 0.180 0.000 1.047 291 Y HN 0.346 nan 8.280 nan 0.000 0.522 292 N N 2.387 121.272 118.700 0.308 0.000 2.356 292 N HA -0.087 4.561 4.740 -0.154 0.000 0.252 292 N C 0.634 176.283 175.510 0.233 0.000 1.241 292 N CA 0.390 53.604 53.050 0.274 0.000 0.861 292 N CB 0.371 38.962 38.487 0.173 0.000 1.075 292 N HN 0.420 nan 8.380 nan 0.000 0.461 293 R N 1.052 121.702 120.500 0.251 0.000 2.563 293 R HA 0.267 4.515 4.340 -0.154 0.000 0.443 293 R C -0.413 176.011 176.300 0.207 0.000 0.956 293 R CA -0.643 55.561 56.100 0.174 0.000 1.141 293 R CB -0.603 29.743 30.300 0.076 0.000 1.553 293 R HN 0.367 nan 8.270 nan 0.000 0.577 294 N N 0.830 119.653 118.700 0.205 0.000 2.710 294 N HA -0.218 4.430 4.740 -0.154 0.000 0.249 294 N C -1.341 174.308 175.510 0.232 0.000 1.059 294 N CA 1.377 54.527 53.050 0.166 0.000 0.720 294 N CB -1.029 37.531 38.487 0.121 0.000 0.983 294 N HN 0.572 nan 8.380 nan 0.000 0.544 295 W N 1.486 122.875 121.300 0.147 0.000 2.316 295 W HA 0.385 4.953 4.660 -0.154 0.000 0.308 295 W C 0.061 176.732 176.519 0.255 0.000 1.106 295 W CA -0.756 56.702 57.345 0.187 0.000 1.262 295 W CB 0.605 30.186 29.460 0.202 0.000 1.233 295 W HN -0.053 nan 8.180 nan 0.000 0.447 296 R N 5.295 125.507 120.500 -0.481 0.000 2.295 296 R HA 0.249 4.496 4.340 -0.154 0.000 0.324 296 R C 0.758 176.627 176.300 -0.719 0.000 0.968 296 R CA -0.569 55.253 56.100 -0.464 0.000 0.837 296 R CB 1.789 31.928 30.300 -0.269 0.000 1.133 296 R HN 0.497 nan 8.270 nan 0.000 0.450 297 V N 1.617 121.186 119.914 -0.575 0.000 2.287 297 V HA -0.230 3.798 4.120 -0.154 0.000 0.248 297 V C 0.735 177.067 176.094 0.398 0.000 1.053 297 V CA 1.469 63.711 62.300 -0.096 0.000 1.027 297 V CB 0.036 31.950 31.823 0.151 0.000 0.646 297 V HN 0.776 nan 8.190 nan 0.000 0.447 298 C N 0.527 120.068 119.300 0.401 0.000 2.250 298 C HA 0.721 5.089 4.460 -0.154 0.000 0.319 298 C C 1.156 176.435 174.990 0.481 0.000 1.124 298 C CA -0.332 59.017 59.018 0.550 0.000 1.527 298 C CB -0.041 28.182 27.740 0.804 0.000 2.001 298 C HN 0.516 nan 8.230 nan 0.000 0.435 299 A N 2.680 125.671 122.820 0.284 0.000 2.431 299 A HA 0.358 4.585 4.320 -0.154 0.000 0.239 299 A C 1.053 178.873 177.584 0.393 0.000 1.230 299 A CA -0.018 52.240 52.037 0.369 0.000 0.928 299 A CB -0.110 18.996 19.000 0.175 0.000 1.006 299 A HN 0.950 nan 8.150 nan 0.000 0.520 300 L N 0.203 121.476 121.223 0.083 0.000 3.762 300 L HA -0.208 4.039 4.340 -0.154 0.000 0.460 300 L C 0.593 177.458 176.870 -0.009 0.000 1.255 300 L CA -0.101 54.663 54.840 -0.128 0.000 0.783 300 L CB -1.037 40.790 42.059 -0.388 0.000 1.600 300 L HN 0.539 nan 8.230 nan 0.000 0.862 301 L N -0.339 120.824 121.223 -0.100 0.000 2.275 301 L HA -0.153 4.095 4.340 -0.154 0.000 0.215 301 L C 2.289 179.065 176.870 -0.157 0.000 1.119 301 L CA 1.495 56.267 54.840 -0.113 0.000 0.790 301 L CB -0.364 41.618 42.059 -0.128 0.000 0.919 301 L HN 0.780 nan 8.230 nan 0.000 0.443 302 S N -1.824 113.774 115.700 -0.170 0.000 2.515 302 S HA -0.092 4.286 4.470 -0.154 0.000 0.231 302 S C 1.283 175.800 174.600 -0.139 0.000 0.987 302 S CA 0.280 58.384 58.200 -0.159 0.000 0.936 302 S CB -0.505 62.587 63.200 -0.180 0.000 0.766 302 S HN 0.463 nan 8.310 nan 0.000 0.528 303 C N 2.525 121.752 119.300 -0.122 0.000 2.849 303 C HA 0.384 4.752 4.460 -0.154 0.000 0.271 303 C C 2.288 177.156 174.990 -0.203 0.000 1.519 303 C CA -0.136 58.846 59.018 -0.060 0.000 1.783 303 C CB -1.276 26.488 27.740 0.040 0.000 2.869 303 C HN 0.802 nan 8.230 nan 0.000 0.527 304 T N -1.456 112.822 114.554 -0.461 0.000 3.035 304 T HA -0.105 4.153 4.350 -0.154 0.000 0.268 304 T C 1.573 176.121 174.700 -0.253 0.000 1.109 304 T CA 1.787 63.387 62.100 -0.832 0.000 1.119 304 T CB -0.239 68.298 68.868 -0.552 0.000 0.900 304 T HN 0.568 nan 8.240 nan 0.000 0.503 305 S N -0.280 115.362 115.700 -0.096 0.000 2.540 305 S HA 0.112 4.490 4.470 -0.154 0.000 0.218 305 S C 0.678 175.308 174.600 0.050 0.000 0.977 305 S CA -0.722 57.480 58.200 0.003 0.000 0.918 305 S CB -0.714 62.466 63.200 -0.034 0.000 0.806 305 S HN 0.656 nan 8.310 nan 0.000 0.496 306 H N 3.592 122.654 119.070 -0.013 0.000 2.964 306 H HA 0.089 4.555 4.556 -0.151 0.000 0.328 306 H C 1.475 176.836 175.328 0.054 0.000 1.030 306 H CA 1.088 57.148 56.048 0.020 0.000 1.445 306 H CB 1.003 30.790 29.762 0.042 0.000 1.449 306 H HN 0.510 nan 8.280 nan 0.000 0.581 307 K N 3.372 123.742 120.400 -0.050 0.000 2.160 307 K HA -0.156 4.072 4.320 -0.154 0.000 0.206 307 K C 0.041 176.740 176.600 0.164 0.000 1.047 307 K CA 1.901 58.214 56.287 0.043 0.000 0.930 307 K CB 0.259 32.724 32.500 -0.059 0.000 0.720 307 K HN 0.431 nan 8.250 nan 0.000 0.450 308 D N 0.064 120.682 120.400 0.362 0.000 2.463 308 D HA 0.004 4.552 4.640 -0.154 0.000 0.224 308 D C -0.682 175.598 176.300 -0.033 0.000 1.174 308 D CA -0.393 53.675 54.000 0.114 0.000 0.829 308 D CB -0.227 40.600 40.800 0.046 0.000 0.993 308 D HN 0.178 nan 8.370 nan 0.000 0.497 309 Y N 3.452 123.706 120.300 -0.076 0.000 2.805 309 Y HA -0.018 4.438 4.550 -0.157 0.000 0.331 309 Y C -1.211 174.466 175.900 -0.373 0.000 1.241 309 Y CA -1.059 56.873 58.100 -0.280 0.000 1.546 309 Y CB 0.938 39.204 38.460 -0.322 0.000 1.248 309 Y HN -0.028 nan 8.280 nan 0.000 0.559 310 P HA -0.092 nan 4.420 nan 0.000 0.224 310 P C 0.422 177.371 177.300 -0.585 0.000 1.157 310 P CA 1.155 63.748 63.100 -0.846 0.000 0.799 310 P CB 0.181 31.286 31.700 -0.992 0.000 0.809 311 F N -1.196 118.285 119.950 -0.781 0.000 2.660 311 F HA 0.180 4.611 4.527 -0.160 0.000 0.302 311 F C 2.150 177.990 175.800 0.067 0.000 1.103 311 F CA -0.448 57.386 58.000 -0.276 0.000 1.340 311 F CB -1.109 37.770 39.000 -0.202 0.000 1.048 311 F HN -0.017 nan 8.300 nan 0.000 0.551 312 H N -0.140 119.122 119.070 0.320 0.000 2.363 312 H HA 0.024 4.489 4.556 -0.152 0.000 0.301 312 H C 0.976 176.396 175.328 0.153 0.000 1.074 312 H CA 0.713 56.916 56.048 0.258 0.000 1.354 312 H CB -0.068 29.822 29.762 0.212 0.000 1.397 312 H HN 0.112 nan 8.280 nan 0.000 0.516 313 E N 1.361 121.692 120.200 0.218 0.000 2.418 313 E HA -0.084 4.174 4.350 -0.154 0.000 0.261 313 E C 1.366 178.055 176.600 0.148 0.000 1.070 313 E CA 0.081 56.550 56.400 0.116 0.000 0.931 313 E CB 1.060 30.757 29.700 -0.004 0.000 0.954 313 E HN 0.476 nan 8.360 nan 0.000 0.439 314 E N 1.981 122.268 120.200 0.144 0.000 2.070 314 E HA -0.189 4.068 4.350 -0.154 0.000 0.197 314 E C 0.281 177.061 176.600 0.300 0.000 1.004 314 E CA 1.357 57.886 56.400 0.215 0.000 0.805 314 E CB 0.136 29.993 29.700 0.263 0.000 0.744 314 E HN 0.385 nan 8.360 nan 0.000 0.451 315 F N 0.000 120.018 119.950 0.113 0.000 2.286 315 F HA 0.000 4.434 4.527 -0.155 0.000 0.279 315 F CA 0.000 58.057 58.000 0.096 0.000 1.383 315 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574