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 2q57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FARYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNAISDNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 S N 1.116 116.796 115.700 -0.032 0.000 2.563 2 S HA 0.211 4.780 4.470 0.165 0.000 0.269 2 S C 1.032 175.620 174.600 -0.019 0.000 1.364 2 S CA -0.155 58.029 58.200 -0.027 0.000 1.010 2 S CB 0.882 64.062 63.200 -0.034 0.000 0.877 2 S HN 0.477 nan 8.310 nan 0.000 0.549 3 K N 1.112 121.496 120.400 -0.028 0.000 2.160 3 K HA -0.126 4.293 4.320 0.165 0.000 0.206 3 K C 2.297 178.875 176.600 -0.037 0.000 1.047 3 K CA 1.358 57.621 56.287 -0.040 0.000 0.930 3 K CB -0.972 31.500 32.500 -0.047 0.000 0.720 3 K HN 0.782 nan 8.250 nan 0.000 0.450 4 G N 1.831 110.629 108.800 -0.002 0.000 2.421 4 G HA2 -0.311 3.748 3.960 0.165 0.000 0.216 4 G HA3 -0.311 3.748 3.960 0.165 0.000 0.216 4 G C 1.405 176.410 174.900 0.175 0.000 1.171 4 G CA 0.813 45.954 45.100 0.070 0.000 0.775 4 G HN 0.451 nan 8.290 nan 0.000 0.543 5 E N 0.218 120.485 120.200 0.112 0.000 2.118 5 E HA -0.194 4.255 4.350 0.165 0.000 0.195 5 E C 2.228 178.922 176.600 0.158 0.000 0.992 5 E CA 1.325 57.814 56.400 0.148 0.000 0.804 5 E CB -0.124 29.600 29.700 0.040 0.000 0.741 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 E N 0.298 120.527 120.200 0.050 0.000 2.338 6 E HA -0.070 4.379 4.350 0.165 0.000 0.197 6 E C 1.853 178.412 176.600 -0.067 0.000 1.007 6 E CA 0.422 56.822 56.400 -0.001 0.000 0.849 6 E CB -0.063 29.616 29.700 -0.036 0.000 0.774 6 E HN 0.355 nan 8.360 nan 0.000 0.506 7 L N -0.663 120.469 121.223 -0.152 0.000 2.465 7 L HA -0.041 4.398 4.340 0.165 0.000 0.224 7 L C 0.738 177.311 176.870 -0.496 0.000 1.145 7 L CA 0.485 55.055 54.840 -0.450 0.000 0.834 7 L CB -0.089 41.500 42.059 -0.783 0.000 0.944 7 L HN 0.155 nan 8.230 nan 0.000 0.451 8 F N -1.579 118.386 119.950 0.024 0.000 2.654 8 F HA 0.051 4.676 4.527 0.164 0.000 0.303 8 F C 2.225 178.067 175.800 0.071 0.000 1.099 8 F CA 0.182 58.231 58.000 0.082 0.000 1.270 8 F CB -0.257 38.764 39.000 0.035 0.000 1.024 8 F HN -0.007 nan 8.300 nan 0.000 0.548 9 T N -2.767 111.867 114.554 0.133 0.000 3.035 9 T HA 0.231 4.680 4.350 0.165 0.000 0.268 9 T C 1.269 176.003 174.700 0.055 0.000 1.109 9 T CA 0.782 62.934 62.100 0.087 0.000 1.119 9 T CB -0.225 68.667 68.868 0.041 0.000 0.900 9 T HN 0.203 nan 8.240 nan 0.000 0.503 10 G N 0.511 109.346 108.800 0.058 0.000 3.122 10 G HA2 0.579 4.638 3.960 0.165 0.000 0.180 10 G HA3 0.579 4.638 3.960 0.165 0.000 0.180 10 G C -1.114 173.834 174.900 0.081 0.000 1.279 10 G CA -0.689 44.434 45.100 0.039 0.000 0.987 10 G HN 0.232 nan 8.290 nan 0.000 0.589 11 V N 0.170 120.117 119.914 0.055 0.000 2.509 11 V HA 0.469 4.688 4.120 0.165 0.000 0.284 11 V C -0.198 175.953 176.094 0.095 0.000 1.047 11 V CA -0.423 61.917 62.300 0.066 0.000 0.952 11 V CB 1.260 33.093 31.823 0.016 0.000 0.988 11 V HN 0.373 nan 8.190 nan 0.000 0.469 12 V N 6.971 126.978 119.914 0.154 0.000 2.448 12 V HA 0.409 4.628 4.120 0.165 0.000 0.295 12 V C -2.410 173.733 176.094 0.082 0.000 1.025 12 V CA -2.090 60.330 62.300 0.200 0.000 0.859 12 V CB 1.953 34.055 31.823 0.464 0.000 0.988 12 V HN 0.735 nan 8.190 nan 0.000 0.431 13 P HA 0.405 nan 4.420 nan 0.000 0.275 13 P C -0.790 176.511 177.300 0.002 0.000 1.227 13 P CA 0.027 63.127 63.100 0.001 0.000 0.781 13 P CB 0.682 32.390 31.700 0.014 0.000 0.906 14 I N 2.596 123.130 120.570 -0.059 0.000 2.545 14 I HA 0.382 4.651 4.170 0.165 0.000 0.292 14 I C -0.683 175.404 176.117 -0.051 0.000 1.040 14 I CA -1.001 60.268 61.300 -0.051 0.000 1.068 14 I CB 1.976 39.901 38.000 -0.125 0.000 1.251 14 I HN 0.121 nan 8.210 nan 0.000 0.424 15 L N 7.916 129.128 121.223 -0.018 0.000 2.356 15 L HA 0.649 5.088 4.340 0.165 0.000 0.277 15 L C -1.030 175.859 176.870 0.031 0.000 0.996 15 L CA -0.457 54.379 54.840 -0.007 0.000 0.822 15 L CB 1.747 43.806 42.059 -0.000 0.000 1.256 15 L HN 0.293 nan 8.230 nan 0.000 0.413 16 V N 4.511 124.463 119.914 0.064 0.000 2.495 16 V HA 0.607 4.826 4.120 0.165 0.000 0.298 16 V C -0.623 175.562 176.094 0.151 0.000 1.031 16 V CA -0.611 61.781 62.300 0.153 0.000 0.871 16 V CB 1.775 33.800 31.823 0.336 0.000 0.988 16 V HN 0.802 nan 8.190 nan 0.000 0.432 17 E N 4.378 124.650 120.200 0.121 0.000 2.256 17 E HA 0.685 5.134 4.350 0.165 0.000 0.268 17 E C -1.271 175.375 176.600 0.076 0.000 0.877 17 E CA -0.607 55.851 56.400 0.097 0.000 0.757 17 E CB 3.036 32.769 29.700 0.054 0.000 1.183 17 E HN 0.556 nan 8.360 nan 0.000 0.418 18 L N 2.328 123.590 121.223 0.066 0.000 2.409 18 L HA 0.499 4.938 4.340 0.165 0.000 0.272 18 L C -1.654 175.162 176.870 -0.089 0.000 0.980 18 L CA -0.575 54.266 54.840 0.001 0.000 0.826 18 L CB 1.706 43.788 42.059 0.039 0.000 1.268 18 L HN 0.555 nan 8.230 nan 0.000 0.407 19 D N 3.306 123.614 120.400 -0.155 0.000 2.256 19 D HA 0.668 5.407 4.640 0.165 0.000 0.240 19 D C -0.390 175.652 176.300 -0.431 0.000 1.062 19 D CA -0.129 53.721 54.000 -0.249 0.000 0.832 19 D CB 1.785 42.492 40.800 -0.155 0.000 1.135 19 D HN 0.676 nan 8.370 nan 0.000 0.484 20 G N 2.196 110.508 108.800 -0.813 0.000 2.524 20 G HA2 0.479 4.538 3.960 0.165 0.000 0.310 20 G HA3 0.479 4.538 3.960 0.165 0.000 0.310 20 G C -1.562 172.845 174.900 -0.823 0.000 1.279 20 G CA -0.619 43.777 45.100 -1.173 0.000 0.974 20 G HN 0.459 nan 8.290 nan 0.000 0.484 21 D N 0.895 121.058 120.400 -0.396 0.000 2.478 21 D HA 0.355 5.094 4.640 0.165 0.000 0.240 21 D C -1.250 175.069 176.300 0.031 0.000 1.364 21 D CA -0.226 53.710 54.000 -0.107 0.000 0.987 21 D CB 1.923 42.670 40.800 -0.088 0.000 1.328 21 D HN 0.169 nan 8.370 nan 0.000 0.584 22 V N 4.454 124.469 119.914 0.168 0.000 2.350 22 V HA 0.297 4.516 4.120 0.165 0.000 0.285 22 V C 0.305 176.528 176.094 0.216 0.000 1.014 22 V CA -0.815 61.583 62.300 0.164 0.000 0.831 22 V CB 1.119 32.967 31.823 0.041 0.000 1.000 22 V HN 0.645 nan 8.190 nan 0.000 0.433 23 N N 4.170 123.000 118.700 0.216 0.000 2.710 23 N HA -0.225 4.614 4.740 0.165 0.000 0.249 23 N C 1.233 176.738 175.510 -0.008 0.000 1.059 23 N CA 1.770 54.918 53.050 0.162 0.000 0.720 23 N CB -1.001 37.631 38.487 0.241 0.000 0.983 23 N HN 1.434 nan 8.380 nan 0.000 0.544 24 G N -2.115 106.673 108.800 -0.020 0.000 2.205 24 G HA2 -0.367 3.692 3.960 0.165 0.000 0.261 24 G HA3 -0.367 3.692 3.960 0.165 0.000 0.261 24 G C -0.125 174.686 174.900 -0.148 0.000 0.980 24 G CA 0.493 45.530 45.100 -0.104 0.000 0.632 24 G HN 0.724 nan 8.290 nan 0.000 0.533 25 H N 1.636 120.731 119.070 0.042 0.000 3.004 25 H HA 0.487 5.142 4.556 0.165 0.000 0.267 25 H C 0.660 176.071 175.328 0.139 0.000 1.165 25 H CA 0.200 56.284 56.048 0.060 0.000 1.450 25 H CB 0.516 30.292 29.762 0.023 0.000 1.488 25 H HN 0.278 nan 8.280 nan 0.000 0.478 26 K N 3.798 124.306 120.400 0.179 0.000 2.174 26 K HA 0.401 4.820 4.320 0.165 0.000 0.275 26 K C -0.754 175.980 176.600 0.224 0.000 1.015 26 K CA -0.540 55.810 56.287 0.105 0.000 0.933 26 K CB 1.034 33.542 32.500 0.014 0.000 1.025 26 K HN 0.483 nan 8.250 nan 0.000 0.463 27 F N -2.434 117.489 119.950 -0.044 0.000 2.719 27 F HA 0.502 5.115 4.527 0.144 0.000 0.309 27 F C -1.175 174.598 175.800 -0.044 0.000 1.138 27 F CA -0.984 56.985 58.000 -0.052 0.000 0.943 27 F CB 1.353 40.294 39.000 -0.098 0.000 1.304 27 F HN 0.219 nan 8.300 nan 0.000 0.445 28 S N 1.185 116.964 115.700 0.131 0.000 2.526 28 S HA 0.825 5.394 4.470 0.165 0.000 0.293 28 S C -1.331 173.385 174.600 0.194 0.000 1.092 28 S CA -0.748 57.484 58.200 0.054 0.000 0.980 28 S CB 2.082 65.304 63.200 0.037 0.000 1.048 28 S HN 0.625 nan 8.310 nan 0.000 0.483 29 V N 2.242 122.271 119.914 0.193 0.000 2.604 29 V HA 0.722 4.941 4.120 0.165 0.000 0.305 29 V C -0.177 176.077 176.094 0.266 0.000 1.043 29 V CA -0.574 61.907 62.300 0.303 0.000 0.888 29 V CB 1.986 34.038 31.823 0.380 0.000 0.995 29 V HN 0.830 nan 8.190 nan 0.000 0.429 30 S N 3.066 118.936 115.700 0.283 0.000 2.503 30 S HA 0.890 5.459 4.470 0.165 0.000 0.301 30 S C -0.227 174.521 174.600 0.247 0.000 1.087 30 S CA 0.021 58.353 58.200 0.219 0.000 1.042 30 S CB 1.615 64.894 63.200 0.131 0.000 1.043 30 S HN 1.184 nan 8.310 nan 0.000 0.489 31 G N 2.298 111.198 108.800 0.165 0.000 2.571 31 G HA2 0.668 4.727 3.960 0.165 0.000 0.304 31 G HA3 0.668 4.727 3.960 0.165 0.000 0.304 31 G C -1.724 173.055 174.900 -0.201 0.000 1.314 31 G CA -0.675 44.341 45.100 -0.139 0.000 0.975 31 G HN 0.676 nan 8.290 nan 0.000 0.485 32 E N -0.368 119.644 120.200 -0.313 0.000 2.314 32 E HA 0.684 5.133 4.350 0.165 0.000 0.272 32 E C -0.033 176.411 176.600 -0.260 0.000 0.884 32 E CA -0.738 55.534 56.400 -0.214 0.000 0.753 32 E CB 2.692 32.315 29.700 -0.128 0.000 1.213 32 E HN 0.912 nan 8.360 nan 0.000 0.432 33 G N 1.635 110.312 108.800 -0.205 0.000 2.393 33 G HA2 0.372 4.431 3.960 0.165 0.000 0.264 33 G HA3 0.372 4.431 3.960 0.165 0.000 0.264 33 G C -1.626 173.166 174.900 -0.181 0.000 1.221 33 G CA -0.649 44.329 45.100 -0.203 0.000 0.912 33 G HN 0.560 nan 8.290 nan 0.000 0.483 34 E N -1.448 118.623 120.200 -0.215 0.000 2.433 34 E HA 0.637 5.086 4.350 0.165 0.000 0.278 34 E C -0.609 175.762 176.600 -0.382 0.000 0.976 34 E CA -1.016 55.242 56.400 -0.236 0.000 0.793 34 E CB 2.009 31.629 29.700 -0.134 0.000 1.311 34 E HN 1.193 nan 8.360 nan 0.000 0.460 35 G N 0.419 108.904 108.800 -0.526 0.000 2.591 35 G HA2 0.445 4.504 3.960 0.165 0.000 0.306 35 G HA3 0.445 4.504 3.960 0.165 0.000 0.306 35 G C -1.634 173.181 174.900 -0.142 0.000 1.334 35 G CA -0.488 44.159 45.100 -0.756 0.000 0.981 35 G HN 0.448 nan 8.290 nan 0.000 0.491 36 D N 1.635 122.051 120.400 0.026 0.000 2.408 36 D HA 0.424 5.163 4.640 0.165 0.000 0.261 36 D C 1.126 177.562 176.300 0.228 0.000 1.190 36 D CA -0.238 53.840 54.000 0.132 0.000 0.910 36 D CB 1.383 42.200 40.800 0.029 0.000 1.097 36 D HN 0.356 nan 8.370 nan 0.000 0.522 37 A N 2.506 125.552 122.820 0.376 0.000 2.067 37 A HA -0.090 4.329 4.320 0.165 0.000 0.219 37 A C 1.946 179.655 177.584 0.208 0.000 1.158 37 A CA 1.284 53.511 52.037 0.316 0.000 0.661 37 A CB -0.230 18.922 19.000 0.253 0.000 0.801 37 A HN 0.535 nan 8.150 nan 0.000 0.452 38 T N -1.166 113.466 114.554 0.130 0.000 2.788 38 T HA -0.124 4.325 4.350 0.165 0.000 0.268 38 T C 1.270 176.096 174.700 0.210 0.000 1.044 38 T CA 1.557 63.698 62.100 0.068 0.000 1.139 38 T CB -0.334 68.466 68.868 -0.113 0.000 0.867 38 T HN 0.593 nan 8.240 nan 0.000 0.454 39 Y N 0.127 120.525 120.300 0.162 0.000 2.449 39 Y HA 0.413 5.060 4.550 0.162 0.000 0.254 39 Y C 1.888 177.929 175.900 0.235 0.000 1.140 39 Y CA -0.910 57.303 58.100 0.189 0.000 1.272 39 Y CB -0.409 38.181 38.460 0.217 0.000 1.114 39 Y HN 0.292 nan 8.280 nan 0.000 0.525 40 G N 1.265 110.266 108.800 0.336 0.000 2.221 40 G HA2 -0.336 3.723 3.960 0.165 0.000 0.265 40 G HA3 -0.336 3.723 3.960 0.165 0.000 0.265 40 G C 0.242 175.244 174.900 0.170 0.000 1.041 40 G CA 0.429 45.684 45.100 0.257 0.000 0.807 40 G HN 0.342 nan 8.290 nan 0.000 0.502 41 K N -0.026 120.425 120.400 0.085 0.000 2.213 41 K HA 0.712 5.131 4.320 0.165 0.000 0.270 41 K C -0.016 176.405 176.600 -0.297 0.000 1.002 41 K CA -0.884 55.225 56.287 -0.297 0.000 0.868 41 K CB 0.542 32.970 32.500 -0.120 0.000 1.093 41 K HN 0.174 nan 8.250 nan 0.000 0.454 42 L N 3.698 124.678 121.223 -0.405 0.000 2.362 42 L HA 0.436 4.875 4.340 0.165 0.000 0.275 42 L C -0.515 176.185 176.870 -0.283 0.000 0.998 42 L CA -0.843 53.807 54.840 -0.317 0.000 0.820 42 L CB 2.166 44.091 42.059 -0.222 0.000 1.270 42 L HN 0.737 nan 8.230 nan 0.000 0.415 43 T N 1.636 116.047 114.554 -0.238 0.000 2.815 43 T HA 0.721 5.170 4.350 0.165 0.000 0.289 43 T C -0.669 173.913 174.700 -0.195 0.000 1.000 43 T CA -0.697 61.295 62.100 -0.179 0.000 0.958 43 T CB 1.307 70.091 68.868 -0.139 0.000 0.944 43 T HN 0.188 nan 8.240 nan 0.000 0.442 44 L N 2.274 123.380 121.223 -0.196 0.000 2.422 44 L HA 0.630 5.069 4.340 0.165 0.000 0.264 44 L C -0.423 176.221 176.870 -0.377 0.000 0.984 44 L CA -0.798 53.830 54.840 -0.354 0.000 0.819 44 L CB 2.618 44.391 42.059 -0.477 0.000 1.330 44 L HN 0.787 nan 8.230 nan 0.000 0.410 45 K N 2.139 122.262 120.400 -0.463 0.000 2.323 45 K HA 0.647 5.066 4.320 0.165 0.000 0.259 45 K C -1.612 174.709 176.600 -0.466 0.000 0.947 45 K CA -0.354 55.738 56.287 -0.326 0.000 0.819 45 K CB 1.360 33.764 32.500 -0.159 0.000 1.109 45 K HN 0.259 nan 8.250 nan 0.000 0.429 46 F N 4.080 123.986 119.950 -0.074 0.000 2.492 46 F HA 0.515 5.209 4.527 0.277 0.000 0.327 46 F C 0.128 175.928 175.800 0.000 0.000 1.079 46 F CA -1.049 56.941 58.000 -0.017 0.000 0.967 46 F CB 1.292 40.289 39.000 -0.004 0.000 1.169 46 F HN 0.164 nan 8.300 nan 0.000 0.472 47 I N 1.792 122.577 120.570 0.358 0.000 2.498 47 I HA 0.151 4.420 4.170 0.165 0.000 0.290 47 I C -0.676 175.745 176.117 0.507 0.000 1.032 47 I CA -0.795 60.721 61.300 0.360 0.000 1.073 47 I CB 1.555 39.674 38.000 0.199 0.000 1.251 47 I HN 0.590 nan 8.210 nan 0.000 0.426 48 C N 6.095 125.738 119.300 0.572 0.000 2.416 48 C HA 0.237 4.796 4.460 0.165 0.000 0.355 48 C C 1.883 177.012 174.990 0.232 0.000 1.211 48 C CA 0.008 59.239 59.018 0.356 0.000 1.699 48 C CB -0.945 26.921 27.740 0.209 0.000 2.310 48 C HN 0.980 nan 8.230 nan 0.000 0.539 49 T N 0.809 115.478 114.554 0.192 0.000 3.088 49 T HA -0.085 4.364 4.350 0.165 0.000 0.259 49 T C 1.299 176.060 174.700 0.102 0.000 1.122 49 T CA 1.405 63.584 62.100 0.132 0.000 1.095 49 T CB -0.355 68.579 68.868 0.111 0.000 0.930 49 T HN 0.824 nan 8.240 nan 0.000 0.508 50 T N -2.186 112.434 114.554 0.111 0.000 3.060 50 T HA 0.599 5.048 4.350 0.165 0.000 0.249 50 T C 1.316 176.061 174.700 0.075 0.000 1.079 50 T CA 0.212 62.365 62.100 0.089 0.000 1.013 50 T CB 0.103 69.035 68.868 0.106 0.000 0.975 50 T HN 0.850 nan 8.240 nan 0.000 0.518 51 G N 1.585 110.432 108.800 0.078 0.000 2.253 51 G HA2 0.036 4.095 3.960 0.165 0.000 0.190 51 G HA3 0.036 4.095 3.960 0.165 0.000 0.190 51 G C -1.159 173.764 174.900 0.039 0.000 1.274 51 G CA -0.495 44.637 45.100 0.055 0.000 1.275 51 G HN 0.558 nan 8.290 nan 0.000 0.518 52 K N 0.732 121.131 120.400 -0.000 0.000 2.322 52 K HA 0.594 5.013 4.320 0.165 0.000 0.283 52 K C 0.131 176.652 176.600 -0.132 0.000 1.042 52 K CA -0.441 55.815 56.287 -0.051 0.000 0.958 52 K CB 0.865 33.322 32.500 -0.072 0.000 0.984 52 K HN 0.694 nan 8.250 nan 0.000 0.473 53 L N 7.974 129.055 121.223 -0.236 0.000 2.462 53 L HA 0.209 4.648 4.340 0.165 0.000 0.272 53 L C -1.734 174.885 176.870 -0.417 0.000 1.166 53 L CA -0.981 53.547 54.840 -0.519 0.000 0.880 53 L CB 0.692 42.215 42.059 -0.894 0.000 1.142 53 L HN 0.753 nan 8.230 nan 0.000 0.473 54 P HA 0.023 nan 4.420 nan 0.000 0.249 54 P C -0.467 176.456 177.300 -0.628 0.000 1.229 54 P CA 0.400 63.239 63.100 -0.435 0.000 0.788 54 P CB 0.075 31.524 31.700 -0.418 0.000 1.072 55 V N -5.071 114.414 119.914 -0.714 0.000 3.102 55 V HA 0.724 4.943 4.120 0.165 0.000 0.312 55 V C -3.207 172.577 176.094 -0.517 0.000 1.135 55 V CA -3.375 58.500 62.300 -0.708 0.000 1.022 55 V CB 1.500 32.974 31.823 -0.582 0.000 1.056 55 V HN -0.347 nan 8.190 nan 0.000 0.436 56 P HA 0.236 nan 4.420 nan 0.000 0.276 56 P C -0.123 177.116 177.300 -0.103 0.000 1.230 56 P CA 0.141 63.167 63.100 -0.123 0.000 0.776 56 P CB 0.448 32.092 31.700 -0.094 0.000 0.888 57 W N 4.225 125.542 121.300 0.028 0.000 2.321 57 W HA -0.157 4.566 4.660 0.104 0.000 0.306 57 W C -0.647 175.881 176.519 0.016 0.000 1.217 57 W CA 1.518 58.888 57.345 0.043 0.000 1.257 57 W CB -2.418 27.153 29.460 0.185 0.000 1.145 57 W HN 0.539 nan 8.180 nan 0.000 0.509 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.584 178.969 177.300 0.142 0.000 1.146 58 P CA 2.664 65.848 63.100 0.140 0.000 0.808 58 P CB -0.569 31.187 31.700 0.094 0.000 0.779 59 T N -3.742 110.815 114.554 0.005 0.000 3.051 59 T HA -0.020 4.429 4.350 0.165 0.000 0.269 59 T C 1.461 176.411 174.700 0.416 0.000 1.127 59 T CA 0.839 63.050 62.100 0.184 0.000 1.107 59 T CB -0.900 68.007 68.868 0.065 0.000 0.898 59 T HN 0.080 nan 8.240 nan 0.000 0.517 60 L N 0.050 121.428 121.223 0.259 0.000 2.590 60 L HA 0.247 4.686 4.340 0.165 0.000 0.227 60 L C 2.527 179.494 176.870 0.162 0.000 1.099 60 L CA -0.088 54.875 54.840 0.205 0.000 0.872 60 L CB -0.112 41.997 42.059 0.083 0.000 1.088 60 L HN 0.104 nan 8.230 nan 0.000 0.479 61 V N 0.879 120.898 119.914 0.174 0.000 2.250 61 V HA -0.371 3.849 4.120 0.165 0.000 0.250 61 V C 2.812 178.994 176.094 0.147 0.000 1.060 61 V CA 2.887 65.254 62.300 0.111 0.000 1.030 61 V CB -1.076 30.826 31.823 0.132 0.000 0.643 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.276 111.427 114.554 0.248 0.000 2.833 62 T HA -0.197 4.252 4.350 0.165 0.000 0.269 62 T C 1.703 176.563 174.700 0.267 0.000 1.054 62 T CA 1.983 64.250 62.100 0.278 0.000 1.135 62 T CB -0.612 68.512 68.868 0.427 0.000 0.869 62 T HN 0.492 nan 8.240 nan 0.000 0.466 63 T N 1.821 116.524 114.554 0.248 0.000 2.851 63 T HA 0.285 4.734 4.350 0.165 0.000 0.262 63 T C 1.010 175.797 174.700 0.146 0.000 1.043 63 T CA 0.327 62.547 62.100 0.199 0.000 1.140 63 T CB -0.350 68.619 68.868 0.168 0.000 0.872 63 T HN 0.294 nan 8.240 nan 0.000 0.446 69 Q N 0.458 120.203 119.800 -0.091 0.000 2.488 69 Q HA -0.054 4.385 4.340 0.165 0.000 0.211 69 Q C 2.096 177.768 176.000 -0.546 0.000 0.967 69 Q CA 1.684 57.192 55.803 -0.493 0.000 0.926 69 Q CB 0.031 28.091 28.738 -1.131 0.000 0.992 69 Q HN 1.126 nan 8.270 nan 0.000 0.506 70 C N -1.367 117.774 119.300 -0.266 0.000 2.430 70 C HA -0.018 4.541 4.460 0.165 0.000 0.288 70 C C 1.590 176.132 174.990 -0.746 0.000 1.448 70 C CA -0.222 58.551 59.018 -0.409 0.000 1.784 70 C CB -1.349 26.184 27.740 -0.345 0.000 1.776 70 C HN 0.256 nan 8.230 nan 0.000 0.547 71 F N 1.889 121.733 119.950 -0.177 0.000 2.732 71 F HA 0.454 5.075 4.527 0.157 0.000 0.303 71 F C 1.758 177.541 175.800 -0.029 0.000 1.110 71 F CA 0.033 57.983 58.000 -0.084 0.000 1.355 71 F CB -0.639 38.369 39.000 0.014 0.000 1.081 71 F HN 0.197 nan 8.300 nan 0.000 0.565 72 A N 1.191 124.053 122.820 0.070 0.000 2.511 72 A HA 0.126 4.545 4.320 0.165 0.000 0.242 72 A C 0.778 178.478 177.584 0.193 0.000 1.069 72 A CA -0.376 51.733 52.037 0.120 0.000 0.763 72 A CB -0.023 19.058 19.000 0.134 0.000 1.001 72 A HN 0.390 nan 8.150 nan 0.000 0.498 73 R N 2.409 123.000 120.500 0.152 0.000 2.291 73 R HA 0.213 4.652 4.340 0.165 0.000 0.333 73 R C -1.552 174.801 176.300 0.088 0.000 1.082 73 R CA 0.063 56.259 56.100 0.161 0.000 0.948 73 R CB -0.090 30.309 30.300 0.166 0.000 1.009 73 R HN 0.657 nan 8.270 nan 0.000 0.460 74 Y N 6.484 126.806 120.300 0.037 0.000 2.383 74 Y HA 0.277 4.924 4.550 0.161 0.000 0.344 74 Y C -1.715 174.180 175.900 -0.009 0.000 0.986 74 Y CA -2.316 55.784 58.100 0.001 0.000 1.175 74 Y CB 1.168 39.613 38.460 -0.025 0.000 1.152 74 Y HN 0.604 nan 8.280 nan 0.000 0.511 75 P HA -0.071 nan 4.420 nan 0.000 0.268 75 P C 0.552 177.873 177.300 0.035 0.000 1.208 75 P CA 0.237 63.367 63.100 0.050 0.000 0.777 75 P CB 0.826 32.559 31.700 0.055 0.000 0.875 76 D N 1.083 121.543 120.400 0.100 0.000 2.149 76 D HA -0.287 4.452 4.640 0.165 0.000 0.194 76 D C 1.508 177.861 176.300 0.087 0.000 1.001 76 D CA 1.408 55.464 54.000 0.092 0.000 0.849 76 D CB -0.183 40.680 40.800 0.105 0.000 0.939 76 D HN 0.579 nan 8.370 nan 0.000 0.449 77 H N -0.681 118.429 119.070 0.066 0.000 2.561 77 H HA 0.008 4.664 4.556 0.166 0.000 0.278 77 H C 1.294 176.676 175.328 0.090 0.000 1.014 77 H CA 0.658 56.745 56.048 0.064 0.000 1.211 77 H CB -0.289 29.510 29.762 0.063 0.000 1.365 77 H HN 0.349 nan 8.280 nan 0.000 0.594 78 M N 0.109 119.544 119.600 -0.275 0.000 2.313 78 M HA 0.113 4.692 4.480 0.165 0.000 0.273 78 M C 1.267 177.573 176.300 0.010 0.000 1.049 78 M CA -0.226 55.007 55.300 -0.112 0.000 1.004 78 M CB 0.617 33.107 32.600 -0.183 0.000 1.461 78 M HN -0.086 nan 8.290 nan 0.000 0.514 79 K N 1.293 121.670 120.400 -0.040 0.000 2.152 79 K HA -0.097 4.322 4.320 0.165 0.000 0.206 79 K C 1.891 178.373 176.600 -0.197 0.000 1.048 79 K CA 1.064 57.302 56.287 -0.082 0.000 0.933 79 K CB -0.361 32.108 32.500 -0.051 0.000 0.721 79 K HN 0.382 nan 8.250 nan 0.000 0.447 80 R N 0.661 120.997 120.500 -0.274 0.000 2.328 80 R HA -0.085 4.354 4.340 0.165 0.000 0.207 80 R C 0.358 176.346 176.300 -0.520 0.000 1.056 80 R CA 1.166 57.030 56.100 -0.393 0.000 1.016 80 R CB -0.720 29.333 30.300 -0.412 0.000 0.872 80 R HN 0.305 nan 8.270 nan 0.000 0.471 81 H N -0.061 118.924 119.070 -0.142 0.000 2.528 81 H HA 0.210 4.865 4.556 0.164 0.000 0.282 81 H C -0.624 174.530 175.328 -0.290 0.000 1.097 81 H CA -0.574 55.374 56.048 -0.167 0.000 1.121 81 H CB 0.516 30.159 29.762 -0.198 0.000 1.590 81 H HN 0.137 nan 8.280 nan 0.000 0.553 82 D N 0.982 121.108 120.400 -0.457 0.000 2.500 82 D HA -0.041 4.698 4.640 0.165 0.000 0.219 82 D C 1.024 177.117 176.300 -0.345 0.000 1.137 82 D CA -0.539 52.985 54.000 -0.793 0.000 0.946 82 D CB -0.305 39.894 40.800 -1.000 0.000 1.022 82 D HN 0.096 nan 8.370 nan 0.000 0.518 83 F N 3.323 123.025 119.950 -0.414 0.000 2.134 83 F HA -0.166 4.457 4.527 0.159 0.000 0.299 83 F C 1.183 176.740 175.800 -0.404 0.000 1.097 83 F CA 1.390 59.126 58.000 -0.440 0.000 1.264 83 F CB -0.205 38.426 39.000 -0.614 0.000 1.001 83 F HN 0.198 nan 8.300 nan 0.000 0.479 84 F N 1.242 121.011 119.950 -0.302 0.000 2.069 84 F HA -0.171 4.463 4.527 0.178 0.000 0.298 84 F C 2.385 178.024 175.800 -0.268 0.000 1.113 84 F CA 1.927 59.703 58.000 -0.373 0.000 1.214 84 F CB -1.022 37.876 39.000 -0.170 0.000 0.978 84 F HN -0.119 nan 8.300 nan 0.000 0.474 85 K N 0.093 120.416 120.400 -0.128 0.000 2.155 85 K HA -0.095 4.324 4.320 0.165 0.000 0.203 85 K C 2.236 178.821 176.600 -0.025 0.000 1.052 85 K CA 1.421 57.652 56.287 -0.093 0.000 0.948 85 K CB -0.438 31.933 32.500 -0.214 0.000 0.728 85 K HN 0.319 nan 8.250 nan 0.000 0.448 86 S N 0.975 116.572 115.700 -0.171 0.000 2.447 86 S HA -0.061 4.508 4.470 0.165 0.000 0.233 86 S C 2.111 176.613 174.600 -0.163 0.000 1.006 86 S CA 0.859 58.966 58.200 -0.155 0.000 0.957 86 S CB -0.115 62.978 63.200 -0.179 0.000 0.773 86 S HN 0.267 nan 8.310 nan 0.000 0.507 87 A N 1.179 123.839 122.820 -0.267 0.000 2.167 87 A HA 0.364 4.783 4.320 0.165 0.000 0.214 87 A C 1.053 178.646 177.584 0.015 0.000 1.151 87 A CA 0.259 52.189 52.037 -0.177 0.000 0.735 87 A CB -0.384 18.428 19.000 -0.313 0.000 0.802 87 A HN 0.500 nan 8.150 nan 0.000 0.467 88 M N 0.049 119.706 119.600 0.096 0.000 2.255 88 M HA 0.207 4.786 4.480 0.165 0.000 0.336 88 M C -1.654 174.703 176.300 0.095 0.000 1.135 88 M CA -2.441 52.980 55.300 0.202 0.000 1.145 88 M CB 0.045 32.916 32.600 0.451 0.000 1.473 88 M HN -0.028 nan 8.290 nan 0.000 0.462 89 P HA -0.002 nan 4.420 nan 0.000 0.240 89 P C 0.440 177.840 177.300 0.167 0.000 1.190 89 P CA 0.913 64.126 63.100 0.188 0.000 0.781 89 P CB 0.268 31.973 31.700 0.009 0.000 0.931 90 E N 0.456 120.708 120.200 0.086 0.000 2.153 90 E HA 0.143 4.592 4.350 0.165 0.000 0.194 90 E C 1.371 178.001 176.600 0.049 0.000 0.988 90 E CA 1.289 57.725 56.400 0.059 0.000 0.811 90 E CB -0.692 29.031 29.700 0.039 0.000 0.746 90 E HN 0.346 nan 8.360 nan 0.000 0.466 91 G N -0.733 108.099 108.800 0.053 0.000 2.498 91 G HA2 -0.014 4.045 3.960 0.165 0.000 0.651 91 G HA3 -0.014 4.045 3.960 0.165 0.000 0.651 91 G C -1.251 173.690 174.900 0.068 0.000 1.284 91 G CA -0.597 44.494 45.100 -0.016 0.000 0.950 91 G HN 0.263 nan 8.290 nan 0.000 0.511 92 Y N -2.938 117.403 120.300 0.067 0.000 2.588 92 Y HA 0.781 5.423 4.550 0.154 0.000 0.343 92 Y C -0.181 175.801 175.900 0.136 0.000 1.065 92 Y CA -1.651 56.520 58.100 0.118 0.000 1.038 92 Y CB 1.269 39.838 38.460 0.182 0.000 1.297 92 Y HN 0.689 nan 8.280 nan 0.000 0.467 93 V N 2.755 122.873 119.914 0.340 0.000 2.439 93 V HA 0.335 4.554 4.120 0.165 0.000 0.282 93 V C -0.476 175.844 176.094 0.377 0.000 1.039 93 V CA -0.496 61.960 62.300 0.261 0.000 0.913 93 V CB 1.307 33.229 31.823 0.165 0.000 0.983 93 V HN 0.852 nan 8.190 nan 0.000 0.460 94 Q N 3.778 123.786 119.800 0.346 0.000 2.333 94 Q HA 0.474 4.913 4.340 0.165 0.000 0.265 94 Q C -0.853 175.278 176.000 0.218 0.000 0.989 94 Q CA -0.465 55.541 55.803 0.339 0.000 0.842 94 Q CB 1.431 30.422 28.738 0.421 0.000 1.262 94 Q HN 0.792 nan 8.270 nan 0.000 0.451 95 E N 3.335 123.642 120.200 0.179 0.000 2.199 95 E HA 0.520 4.969 4.350 0.165 0.000 0.269 95 E C -0.978 175.703 176.600 0.134 0.000 0.899 95 E CA -0.769 55.711 56.400 0.133 0.000 0.772 95 E CB 1.909 31.670 29.700 0.101 0.000 1.155 95 E HN 0.423 nan 8.360 nan 0.000 0.408 96 R N 1.162 121.728 120.500 0.110 0.000 2.744 96 R HA 0.495 4.934 4.340 0.165 0.000 0.279 96 R C -0.963 175.346 176.300 0.016 0.000 0.977 96 R CA -0.802 55.350 56.100 0.086 0.000 0.906 96 R CB 2.385 32.746 30.300 0.101 0.000 1.197 96 R HN 0.408 nan 8.270 nan 0.000 0.463 97 T N 2.787 117.323 114.554 -0.030 0.000 2.797 97 T HA 0.512 4.961 4.350 0.165 0.000 0.279 97 T C 0.044 174.549 174.700 -0.325 0.000 0.991 97 T CA -0.477 61.491 62.100 -0.220 0.000 0.979 97 T CB 0.966 69.623 68.868 -0.351 0.000 0.943 97 T HN 0.317 nan 8.240 nan 0.000 0.444 98 I N 3.384 123.684 120.570 -0.449 0.000 2.382 98 I HA 0.378 4.647 4.170 0.165 0.000 0.285 98 I C -0.899 174.811 176.117 -0.678 0.000 1.007 98 I CA -0.702 60.212 61.300 -0.644 0.000 1.142 98 I CB 0.969 38.510 38.000 -0.765 0.000 1.289 98 I HN 0.546 nan 8.210 nan 0.000 0.453 99 F N 6.095 125.811 119.950 -0.389 0.000 2.371 99 F HA 0.392 5.021 4.527 0.170 0.000 0.363 99 F C -0.043 175.540 175.800 -0.361 0.000 1.122 99 F CA -0.419 57.425 58.000 -0.259 0.000 1.129 99 F CB 0.485 39.418 39.000 -0.111 0.000 1.173 99 F HN 0.238 nan 8.300 nan 0.000 0.489 100 F N 2.974 122.918 119.950 -0.010 0.000 2.444 100 F HA 0.220 4.828 4.527 0.136 0.000 0.360 100 F C 0.659 176.467 175.800 0.014 0.000 1.106 100 F CA -0.851 57.149 58.000 0.001 0.000 1.170 100 F CB 0.683 39.678 39.000 -0.008 0.000 1.113 100 F HN 0.332 nan 8.300 nan 0.000 0.521 101 K N 3.932 124.428 120.400 0.159 0.000 2.484 101 K HA -0.051 4.369 4.320 0.165 0.000 0.280 101 K C 0.290 176.943 176.600 0.088 0.000 1.013 101 K CA 0.330 56.673 56.287 0.094 0.000 1.029 101 K CB 0.138 32.679 32.500 0.068 0.000 0.902 101 K HN 0.728 nan 8.250 nan 0.000 0.481 102 D N 1.659 122.086 120.400 0.046 0.000 3.012 102 D HA -0.217 4.522 4.640 0.165 0.000 0.222 102 D C -0.383 175.931 176.300 0.022 0.000 1.167 102 D CA 1.345 55.363 54.000 0.029 0.000 0.854 102 D CB -0.494 40.326 40.800 0.033 0.000 1.107 102 D HN 0.714 nan 8.370 nan 0.000 0.421 103 D N -1.914 118.491 120.400 0.008 0.000 3.158 103 D HA 0.550 5.289 4.640 0.165 0.000 0.314 103 D C 0.693 176.818 176.300 -0.291 0.000 1.308 103 D CA 0.283 54.239 54.000 -0.073 0.000 1.001 103 D CB 0.729 41.553 40.800 0.041 0.000 1.389 103 D HN 0.013 nan 8.370 nan 0.000 0.595 104 G N -0.821 107.425 108.800 -0.922 0.000 2.509 104 G HA2 0.509 4.568 3.960 0.165 0.000 0.269 104 G HA3 0.509 4.568 3.960 0.165 0.000 0.269 104 G C -0.615 173.816 174.900 -0.783 0.000 1.416 104 G CA -0.323 43.987 45.100 -1.316 0.000 1.052 104 G HN 0.641 nan 8.290 nan 0.000 0.542 105 N N -2.755 115.639 118.700 -0.510 0.000 2.242 105 N HA 0.468 5.307 4.740 0.165 0.000 0.292 105 N C -1.820 173.856 175.510 0.277 0.000 1.125 105 N CA -0.813 52.176 53.050 -0.101 0.000 0.783 105 N CB 1.674 39.965 38.487 -0.325 0.000 1.558 105 N HN 0.314 nan 8.380 nan 0.000 0.472 106 Y N 0.224 120.653 120.300 0.216 0.000 2.334 106 Y HA 0.484 5.111 4.550 0.128 0.000 0.328 106 Y C 0.119 175.995 175.900 -0.039 0.000 1.130 106 Y CA -0.988 57.207 58.100 0.160 0.000 1.163 106 Y CB 1.434 40.016 38.460 0.204 0.000 1.207 106 Y HN 0.397 nan 8.280 nan 0.000 0.471 107 K N 1.808 122.295 120.400 0.145 0.000 2.323 107 K HA 0.536 4.955 4.320 0.165 0.000 0.259 107 K C -0.613 176.017 176.600 0.050 0.000 0.947 107 K CA -0.723 55.588 56.287 0.040 0.000 0.819 107 K CB 1.826 34.328 32.500 0.004 0.000 1.109 107 K HN 0.750 nan 8.250 nan 0.000 0.429 108 T N 0.020 114.604 114.554 0.051 0.000 2.863 108 T HA 0.514 4.963 4.350 0.165 0.000 0.285 108 T C -0.577 174.158 174.700 0.059 0.000 1.009 108 T CA -1.009 61.121 62.100 0.050 0.000 0.989 108 T CB 1.893 70.809 68.868 0.079 0.000 1.004 108 T HN 0.584 nan 8.240 nan 0.000 0.455 109 R N 1.431 121.960 120.500 0.049 0.000 2.514 109 R HA 0.693 5.133 4.340 0.165 0.000 0.296 109 R C -1.642 174.694 176.300 0.060 0.000 1.012 109 R CA -0.635 55.502 56.100 0.062 0.000 0.897 109 R CB 1.580 31.907 30.300 0.045 0.000 1.184 109 R HN 0.994 nan 8.270 nan 0.000 0.440 110 A N 3.759 126.631 122.820 0.087 0.000 2.386 110 A HA 0.504 4.923 4.320 0.165 0.000 0.311 110 A C -1.204 176.418 177.584 0.063 0.000 1.068 110 A CA -0.751 51.331 52.037 0.075 0.000 0.743 110 A CB 1.686 20.749 19.000 0.105 0.000 1.258 110 A HN 0.787 nan 8.150 nan 0.000 0.429 111 E N 0.810 121.021 120.200 0.019 0.000 2.145 111 E HA 0.507 4.956 4.350 0.165 0.000 0.270 111 E C -1.305 175.238 176.600 -0.095 0.000 0.906 111 E CA -0.606 55.781 56.400 -0.022 0.000 0.761 111 E CB 2.136 31.831 29.700 -0.009 0.000 1.116 111 E HN 0.346 nan 8.360 nan 0.000 0.408 112 V N 4.802 124.565 119.914 -0.252 0.000 2.378 112 V HA 0.441 4.660 4.120 0.165 0.000 0.288 112 V C -0.173 175.690 176.094 -0.385 0.000 1.016 112 V CA -0.550 61.524 62.300 -0.378 0.000 0.840 112 V CB 0.825 32.220 31.823 -0.714 0.000 0.994 112 V HN 0.683 nan 8.190 nan 0.000 0.431 113 K N 3.380 123.633 120.400 -0.245 0.000 2.615 113 K HA 0.569 4.988 4.320 0.165 0.000 0.291 113 K C -1.671 174.811 176.600 -0.197 0.000 1.017 113 K CA -0.915 55.280 56.287 -0.153 0.000 0.882 113 K CB 1.478 33.945 32.500 -0.055 0.000 1.522 113 K HN 0.202 nan 8.250 nan 0.000 0.412 114 F N 1.453 121.380 119.950 -0.038 0.000 2.412 114 F HA 0.244 4.875 4.527 0.174 0.000 0.348 114 F C 0.366 176.149 175.800 -0.029 0.000 1.102 114 F CA 0.046 58.022 58.000 -0.040 0.000 1.196 114 F CB 1.096 40.051 39.000 -0.074 0.000 1.144 114 F HN 0.296 nan 8.300 nan 0.000 0.541 115 E N 2.878 123.169 120.200 0.151 0.000 2.149 115 E HA 0.369 4.818 4.350 0.165 0.000 0.255 115 E C 0.716 177.383 176.600 0.111 0.000 0.888 115 E CA -0.000 56.458 56.400 0.097 0.000 0.742 115 E CB 1.157 30.885 29.700 0.047 0.000 1.164 115 E HN 0.818 nan 8.360 nan 0.000 0.422 116 G N 4.710 113.566 108.800 0.093 0.000 2.591 116 G HA2 -0.360 3.699 3.960 0.165 0.000 0.298 116 G HA3 -0.360 3.699 3.960 0.165 0.000 0.298 116 G C 0.502 175.461 174.900 0.099 0.000 1.195 116 G CA 0.451 45.586 45.100 0.059 0.000 0.989 116 G HN 0.508 nan 8.290 nan 0.000 0.551 117 D N 1.236 121.689 120.400 0.089 0.000 2.339 117 D HA 0.255 4.994 4.640 0.165 0.000 0.217 117 D C 0.987 177.443 176.300 0.260 0.000 1.050 117 D CA 0.985 55.051 54.000 0.110 0.000 0.856 117 D CB 0.138 40.959 40.800 0.035 0.000 0.922 117 D HN 0.325 nan 8.370 nan 0.000 0.518 118 T N 1.907 116.596 114.554 0.224 0.000 2.744 118 T HA 0.185 4.634 4.350 0.165 0.000 0.291 118 T C 0.042 174.752 174.700 0.015 0.000 0.957 118 T CA -0.599 61.576 62.100 0.125 0.000 1.002 118 T CB 1.507 70.409 68.868 0.057 0.000 0.919 118 T HN -0.075 nan 8.240 nan 0.000 0.468 119 L N 5.986 127.123 121.223 -0.143 0.000 2.313 119 L HA 0.415 4.854 4.340 0.165 0.000 0.282 119 L C -0.710 176.073 176.870 -0.145 0.000 1.092 119 L CA -0.041 54.543 54.840 -0.426 0.000 0.831 119 L CB 0.414 42.305 42.059 -0.280 0.000 1.159 119 L HN 0.367 nan 8.230 nan 0.000 0.442 120 V N 5.667 125.485 119.914 -0.160 0.000 2.398 120 V HA 0.310 4.529 4.120 0.165 0.000 0.286 120 V C 0.090 176.152 176.094 -0.054 0.000 1.026 120 V CA -0.813 61.448 62.300 -0.064 0.000 0.868 120 V CB 1.658 33.455 31.823 -0.042 0.000 0.982 120 V HN 0.779 nan 8.190 nan 0.000 0.443 121 N N 4.936 123.641 118.700 0.008 0.000 2.546 121 N HA 0.376 5.215 4.740 0.165 0.000 0.238 121 N C -0.349 175.189 175.510 0.045 0.000 0.984 121 N CA -0.699 52.369 53.050 0.030 0.000 0.935 121 N CB 0.693 39.236 38.487 0.093 0.000 1.122 121 N HN 0.758 nan 8.380 nan 0.000 0.510 122 R N 2.746 123.259 120.500 0.021 0.000 2.387 122 R HA 0.669 5.108 4.340 0.165 0.000 0.314 122 R C -0.783 175.533 176.300 0.026 0.000 0.958 122 R CA -0.661 55.455 56.100 0.027 0.000 0.846 122 R CB 0.938 31.246 30.300 0.013 0.000 1.147 122 R HN 0.277 nan 8.270 nan 0.000 0.447 123 I N 1.313 121.898 120.570 0.025 0.000 2.545 123 I HA 0.312 4.581 4.170 0.165 0.000 0.292 123 I C -0.196 175.908 176.117 -0.022 0.000 1.040 123 I CA -0.815 60.496 61.300 0.018 0.000 1.068 123 I CB 2.446 40.466 38.000 0.033 0.000 1.251 123 I HN 0.580 nan 8.210 nan 0.000 0.424 124 E N 5.789 125.973 120.200 -0.027 0.000 2.171 124 E HA 0.552 5.001 4.350 0.165 0.000 0.271 124 E C -1.449 175.107 176.600 -0.073 0.000 0.916 124 E CA -0.772 55.590 56.400 -0.065 0.000 0.774 124 E CB 2.950 32.622 29.700 -0.047 0.000 1.128 124 E HN 0.436 nan 8.360 nan 0.000 0.403 125 L N 3.471 124.610 121.223 -0.141 0.000 2.381 125 L HA 0.492 4.931 4.340 0.165 0.000 0.274 125 L C -1.238 175.542 176.870 -0.150 0.000 0.988 125 L CA -0.708 54.042 54.840 -0.150 0.000 0.824 125 L CB 1.236 43.152 42.059 -0.238 0.000 1.263 125 L HN 0.221 nan 8.230 nan 0.000 0.410 126 K N 3.402 123.770 120.400 -0.054 0.000 2.413 126 K HA 0.736 5.155 4.320 0.165 0.000 0.257 126 K C -0.704 175.970 176.600 0.123 0.000 0.946 126 K CA -0.339 55.950 56.287 0.004 0.000 0.823 126 K CB 1.999 34.506 32.500 0.012 0.000 1.109 126 K HN 0.640 nan 8.250 nan 0.000 0.427 127 G N 4.878 113.796 108.800 0.197 0.000 2.478 127 G HA2 0.657 4.716 3.960 0.165 0.000 0.317 127 G HA3 0.657 4.716 3.960 0.165 0.000 0.317 127 G C -0.802 174.351 174.900 0.423 0.000 1.259 127 G CA -0.762 44.637 45.100 0.497 0.000 0.933 127 G HN 0.723 nan 8.290 nan 0.000 0.478 128 I N -1.078 119.726 120.570 0.390 0.000 3.074 128 I HA 0.677 4.946 4.170 0.165 0.000 0.310 128 I C -0.497 175.663 176.117 0.072 0.000 1.153 128 I CA -1.018 60.417 61.300 0.225 0.000 0.993 128 I CB 2.682 40.746 38.000 0.106 0.000 1.237 128 I HN 0.442 nan 8.210 nan 0.000 0.443 129 D N 1.117 121.552 120.400 0.058 0.000 3.041 129 D HA -0.196 4.543 4.640 0.165 0.000 0.220 129 D C -0.522 175.685 176.300 -0.154 0.000 1.157 129 D CA 1.111 55.082 54.000 -0.049 0.000 0.876 129 D CB -1.415 39.328 40.800 -0.095 0.000 1.107 129 D HN 0.459 nan 8.370 nan 0.000 0.422 130 F N 0.920 120.892 119.950 0.037 0.000 2.410 130 F HA 0.200 4.824 4.527 0.162 0.000 0.334 130 F C 1.683 177.484 175.800 0.002 0.000 1.134 130 F CA -0.029 57.973 58.000 0.004 0.000 1.227 130 F CB 0.638 39.627 39.000 -0.019 0.000 1.194 130 F HN -0.405 nan 8.300 nan 0.000 0.571 131 K N 1.627 122.129 120.400 0.171 0.000 2.339 131 K HA 0.218 4.637 4.320 0.165 0.000 0.286 131 K C 1.070 177.727 176.600 0.095 0.000 1.050 131 K CA 0.363 56.710 56.287 0.100 0.000 0.956 131 K CB 0.940 33.475 32.500 0.059 0.000 0.990 131 K HN 0.810 nan 8.250 nan 0.000 0.475 132 E N 2.401 122.648 120.200 0.077 0.000 2.204 132 E HA -0.168 4.281 4.350 0.165 0.000 0.195 132 E C 1.231 177.836 176.600 0.008 0.000 0.990 132 E CA 2.034 58.468 56.400 0.057 0.000 0.821 132 E CB -0.782 28.965 29.700 0.078 0.000 0.750 132 E HN 0.835 nan 8.360 nan 0.000 0.477 133 D N -0.273 120.135 120.400 0.012 0.000 2.670 133 D HA 0.515 5.254 4.640 0.165 0.000 0.255 133 D C 0.749 177.047 176.300 -0.003 0.000 1.286 133 D CA 0.347 54.346 54.000 -0.002 0.000 0.830 133 D CB 0.052 40.857 40.800 0.007 0.000 1.065 133 D HN 0.611 nan 8.370 nan 0.000 0.486 134 G N -0.328 108.470 108.800 -0.004 0.000 2.525 134 G HA2 0.268 4.327 3.960 0.165 0.000 0.287 134 G HA3 0.268 4.327 3.960 0.165 0.000 0.287 134 G C 0.920 175.800 174.900 -0.033 0.000 1.350 134 G CA -0.144 44.958 45.100 0.003 0.000 1.039 134 G HN 0.191 nan 8.290 nan 0.000 0.513 135 N N -0.865 117.820 118.700 -0.024 0.000 2.289 135 N HA -0.098 4.741 4.740 0.165 0.000 0.184 135 N C 1.845 177.267 175.510 -0.146 0.000 1.016 135 N CA 0.664 53.684 53.050 -0.050 0.000 0.872 135 N CB -0.056 38.428 38.487 -0.006 0.000 0.973 135 N HN 0.258 nan 8.380 nan 0.000 0.433 136 I N 0.651 121.094 120.570 -0.212 0.000 2.594 136 I HA 0.003 4.272 4.170 0.165 0.000 0.237 136 I C 2.210 178.007 176.117 -0.533 0.000 1.071 136 I CA 0.439 61.488 61.300 -0.419 0.000 1.427 136 I CB -1.111 36.532 38.000 -0.594 0.000 1.218 136 I HN -0.033 nan 8.210 nan 0.000 0.444 137 L N 0.370 121.333 121.223 -0.434 0.000 2.191 137 L HA -0.082 4.357 4.340 0.165 0.000 0.212 137 L C 2.052 178.706 176.870 -0.359 0.000 1.103 137 L CA 1.277 55.845 54.840 -0.453 0.000 0.769 137 L CB -0.919 40.967 42.059 -0.289 0.000 0.908 137 L HN 0.396 nan 8.230 nan 0.000 0.438 138 G N -2.653 106.018 108.800 -0.214 0.000 3.088 138 G HA2 -0.046 4.013 3.960 0.165 0.000 0.212 138 G HA3 -0.046 4.013 3.960 0.165 0.000 0.212 138 G C 0.238 175.138 174.900 0.000 0.000 1.173 138 G CA -0.321 44.733 45.100 -0.077 0.000 0.779 138 G HN 0.552 nan 8.290 nan 0.000 0.540 139 H N -0.133 118.858 119.070 -0.133 0.000 2.591 139 H HA -0.121 4.533 4.556 0.162 0.000 0.325 139 H C 0.588 175.877 175.328 -0.065 0.000 1.096 139 H CA 1.209 57.188 56.048 -0.115 0.000 1.108 139 H CB -0.979 28.713 29.762 -0.117 0.000 1.590 139 H HN 0.480 nan 8.280 nan 0.000 0.399 140 K N 0.814 121.224 120.400 0.018 0.000 2.373 140 K HA 0.281 4.700 4.320 0.165 0.000 0.202 140 K C 0.680 177.302 176.600 0.036 0.000 1.025 140 K CA 0.005 56.309 56.287 0.027 0.000 1.115 140 K CB 1.087 33.596 32.500 0.014 0.000 0.858 140 K HN 0.188 nan 8.250 nan 0.000 0.525 141 L N 1.776 123.019 121.223 0.035 0.000 2.322 141 L HA 0.281 4.720 4.340 0.165 0.000 0.279 141 L C 0.259 177.185 176.870 0.094 0.000 1.036 141 L CA -0.751 54.121 54.840 0.054 0.000 0.807 141 L CB 1.319 43.379 42.059 0.002 0.000 1.226 141 L HN 0.062 nan 8.230 nan 0.000 0.433 142 E N 0.864 121.130 120.200 0.110 0.000 2.390 142 E HA -0.017 4.432 4.350 0.165 0.000 0.261 142 E C -1.102 175.611 176.600 0.188 0.000 1.076 142 E CA -0.183 56.298 56.400 0.135 0.000 0.905 142 E CB 0.730 30.496 29.700 0.111 0.000 0.984 142 E HN 0.336 nan 8.360 nan 0.000 0.427 143 Y N 2.983 123.321 120.300 0.063 0.000 2.724 143 Y HA 0.156 4.812 4.550 0.176 0.000 0.332 143 Y C -0.678 175.260 175.900 0.065 0.000 1.276 143 Y CA -0.077 58.064 58.100 0.068 0.000 1.597 143 Y CB -0.459 38.028 38.460 0.045 0.000 1.584 143 Y HN 0.397 nan 8.280 nan 0.000 0.478 144 N N 1.914 120.598 118.700 -0.026 0.000 2.362 144 N HA 0.672 5.511 4.740 0.165 0.000 0.299 144 N C -0.860 174.614 175.510 -0.061 0.000 1.170 144 N CA -1.020 52.021 53.050 -0.015 0.000 0.825 144 N CB 1.220 39.738 38.487 0.053 0.000 1.299 144 N HN 0.497 nan 8.380 nan 0.000 0.502 145 A N 1.142 123.943 122.820 -0.032 0.000 2.555 145 A HA 0.223 4.642 4.320 0.165 0.000 0.233 145 A C -0.223 177.365 177.584 0.006 0.000 1.060 145 A CA 0.480 52.505 52.037 -0.020 0.000 0.759 145 A CB -0.239 18.760 19.000 -0.001 0.000 0.995 145 A HN 0.567 nan 8.150 nan 0.000 0.506 146 I N 1.276 121.853 120.570 0.011 0.000 2.466 146 I HA 0.382 4.651 4.170 0.165 0.000 0.289 146 I C -0.332 175.789 176.117 0.006 0.000 1.026 146 I CA -0.026 61.285 61.300 0.018 0.000 1.078 146 I CB 2.205 40.232 38.000 0.046 0.000 1.249 146 I HN 0.518 nan 8.210 nan 0.000 0.429 147 S N 4.581 120.277 115.700 -0.008 0.000 2.547 147 S HA 0.711 5.280 4.470 0.165 0.000 0.281 147 S C -1.345 173.234 174.600 -0.035 0.000 1.118 147 S CA -0.796 57.394 58.200 -0.016 0.000 0.947 147 S CB 2.263 65.457 63.200 -0.010 0.000 1.053 147 S HN 0.792 nan 8.310 nan 0.000 0.482 148 D N 0.650 121.017 120.400 -0.055 0.000 2.692 148 D HA 0.327 5.066 4.640 0.165 0.000 0.303 148 D C -1.632 174.621 176.300 -0.077 0.000 1.278 148 D CA -0.789 53.171 54.000 -0.066 0.000 0.852 148 D CB 0.317 41.067 40.800 -0.084 0.000 1.375 148 D HN 0.426 nan 8.370 nan 0.000 0.453 149 N N -0.666 118.001 118.700 -0.055 0.000 2.540 149 N HA 0.501 5.340 4.740 0.165 0.000 0.275 149 N C -1.256 174.299 175.510 0.075 0.000 1.053 149 N CA -0.647 52.403 53.050 0.001 0.000 0.876 149 N CB 2.502 40.975 38.487 -0.024 0.000 1.284 149 N HN 0.216 nan 8.380 nan 0.000 0.518 150 V N 2.713 122.617 119.914 -0.016 0.000 2.383 150 V HA 0.163 4.382 4.120 0.165 0.000 0.275 150 V C -0.466 175.624 176.094 -0.006 0.000 1.036 150 V CA -0.650 61.581 62.300 -0.114 0.000 0.889 150 V CB 0.280 31.806 31.823 -0.494 0.000 0.985 150 V HN 0.643 nan 8.190 nan 0.000 0.459 151 Y N 5.622 125.816 120.300 -0.176 0.000 2.531 151 Y HA 0.408 5.055 4.550 0.162 0.000 0.347 151 Y C 0.064 175.760 175.900 -0.339 0.000 1.024 151 Y CA -0.270 57.541 58.100 -0.481 0.000 1.306 151 Y CB 0.600 38.811 38.460 -0.415 0.000 1.149 151 Y HN 0.524 nan 8.280 nan 0.000 0.527 152 I N 5.671 125.836 120.570 -0.674 0.000 2.385 152 I HA 0.267 4.536 4.170 0.165 0.000 0.294 152 I C 0.018 175.706 176.117 -0.715 0.000 0.988 152 I CA 0.079 61.039 61.300 -0.567 0.000 1.265 152 I CB 1.761 39.443 38.000 -0.529 0.000 1.388 152 I HN 0.634 nan 8.210 nan 0.000 0.480 153 T N 3.009 117.290 114.554 -0.456 0.000 2.906 153 T HA 0.861 5.310 4.350 0.165 0.000 0.295 153 T C -0.363 174.182 174.700 -0.259 0.000 1.061 153 T CA -0.993 60.879 62.100 -0.380 0.000 1.000 153 T CB 1.560 70.245 68.868 -0.305 0.000 1.103 153 T HN 0.655 nan 8.240 nan 0.000 0.486 154 A N 1.442 124.138 122.820 -0.206 0.000 2.407 154 A HA 0.481 4.900 4.320 0.165 0.000 0.248 154 A C 0.126 177.615 177.584 -0.158 0.000 1.082 154 A CA -0.357 51.566 52.037 -0.189 0.000 0.785 154 A CB -0.026 18.898 19.000 -0.126 0.000 1.020 154 A HN 0.870 nan 8.150 nan 0.000 0.489 155 D N 1.922 122.217 120.400 -0.176 0.000 2.462 155 D HA 0.433 5.172 4.640 0.165 0.000 0.249 155 D C 1.251 177.493 176.300 -0.098 0.000 1.117 155 D CA 0.283 54.212 54.000 -0.120 0.000 0.900 155 D CB 0.906 41.635 40.800 -0.118 0.000 1.039 155 D HN 0.593 nan 8.370 nan 0.000 0.516 156 K N 1.941 122.301 120.400 -0.067 0.000 2.057 156 K HA -0.217 4.202 4.320 0.165 0.000 0.207 156 K C 2.094 178.676 176.600 -0.030 0.000 1.049 156 K CA 2.325 58.586 56.287 -0.045 0.000 0.931 156 K CB -1.417 31.066 32.500 -0.030 0.000 0.714 156 K HN 0.515 nan 8.250 nan 0.000 0.440 157 Q N -0.227 119.558 119.800 -0.026 0.000 2.096 157 Q HA -0.100 4.339 4.340 0.165 0.000 0.204 157 Q C 2.472 178.465 176.000 -0.012 0.000 0.982 157 Q CA 2.908 58.703 55.803 -0.014 0.000 0.850 157 Q CB -1.223 27.508 28.738 -0.011 0.000 0.901 157 Q HN 0.884 nan 8.270 nan 0.000 0.422 158 K N 0.427 120.813 120.400 -0.023 0.000 2.444 158 K HA 0.233 4.652 4.320 0.165 0.000 0.193 158 K C 0.949 177.541 176.600 -0.013 0.000 1.024 158 K CA 0.599 56.876 56.287 -0.016 0.000 1.077 158 K CB -0.400 32.084 32.500 -0.026 0.000 0.833 158 K HN 0.715 nan 8.250 nan 0.000 0.517 159 N N -1.186 117.501 118.700 -0.022 0.000 2.725 159 N HA -0.141 4.699 4.740 0.165 0.000 0.249 159 N C 0.330 175.825 175.510 -0.024 0.000 1.103 159 N CA 1.230 54.280 53.050 0.001 0.000 0.707 159 N CB -1.458 37.056 38.487 0.045 0.000 1.043 159 N HN 0.817 nan 8.380 nan 0.000 0.553 160 G N -1.257 107.432 108.800 -0.184 0.000 3.137 160 G HA2 0.712 4.771 3.960 0.165 0.000 0.196 160 G HA3 0.712 4.771 3.960 0.165 0.000 0.196 160 G C -0.620 173.862 174.900 -0.697 0.000 1.135 160 G CA -0.116 44.659 45.100 -0.541 0.000 0.803 160 G HN 0.575 nan 8.290 nan 0.000 0.619 161 I N -1.949 118.152 120.570 -0.781 0.000 3.074 161 I HA 0.856 5.125 4.170 0.165 0.000 0.310 161 I C -0.796 175.138 176.117 -0.305 0.000 1.153 161 I CA -1.142 59.807 61.300 -0.584 0.000 0.993 161 I CB 2.618 40.154 38.000 -0.773 0.000 1.237 161 I HN 0.767 nan 8.210 nan 0.000 0.443 162 K N 2.983 123.265 120.400 -0.196 0.000 2.512 162 K HA 0.987 5.406 4.320 0.165 0.000 0.263 162 K C -1.798 174.781 176.600 -0.035 0.000 0.966 162 K CA -0.941 55.306 56.287 -0.068 0.000 0.851 162 K CB 2.412 34.894 32.500 -0.030 0.000 1.395 162 K HN 1.191 nan 8.250 nan 0.000 0.440 163 A N 1.560 124.417 122.820 0.062 0.000 2.574 163 A HA 0.487 4.906 4.320 0.165 0.000 0.297 163 A C -1.809 175.867 177.584 0.153 0.000 1.062 163 A CA -0.949 51.156 52.037 0.114 0.000 0.686 163 A CB 1.417 20.521 19.000 0.172 0.000 1.285 163 A HN 0.945 nan 8.150 nan 0.000 0.403 164 N N 0.250 119.024 118.700 0.124 0.000 2.235 164 N HA 0.818 5.657 4.740 0.165 0.000 0.293 164 N C -1.135 174.404 175.510 0.048 0.000 1.083 164 N CA -0.383 52.602 53.050 -0.108 0.000 0.801 164 N CB 2.491 40.739 38.487 -0.399 0.000 1.559 164 N HN 0.963 nan 8.380 nan 0.000 0.472 165 F N -1.795 118.024 119.950 -0.218 0.000 2.719 165 F HA 0.560 5.158 4.527 0.118 0.000 0.309 165 F C -1.558 174.162 175.800 -0.134 0.000 1.138 165 F CA -1.054 56.860 58.000 -0.143 0.000 0.943 165 F CB 1.322 40.251 39.000 -0.119 0.000 1.304 165 F HN 0.254 nan 8.300 nan 0.000 0.445 166 K N 2.710 123.139 120.400 0.049 0.000 2.206 166 K HA 0.642 5.061 4.320 0.165 0.000 0.264 166 K C -1.217 175.393 176.600 0.017 0.000 0.967 166 K CA -0.789 55.489 56.287 -0.014 0.000 0.844 166 K CB 1.874 34.368 32.500 -0.009 0.000 1.099 166 K HN 0.471 nan 8.250 nan 0.000 0.441 167 I N 3.224 123.769 120.570 -0.042 0.000 2.404 167 I HA 0.311 4.580 4.170 0.165 0.000 0.293 167 I C -0.061 175.944 176.117 -0.187 0.000 0.992 167 I CA -0.687 60.536 61.300 -0.127 0.000 1.149 167 I CB 1.568 39.454 38.000 -0.189 0.000 1.315 167 I HN 0.496 nan 8.210 nan 0.000 0.446 168 R N 5.427 125.824 120.500 -0.171 0.000 2.272 168 R HA 0.347 4.786 4.340 0.165 0.000 0.323 168 R C -0.611 175.631 176.300 -0.096 0.000 1.002 168 R CA -0.676 55.366 56.100 -0.096 0.000 0.900 168 R CB 0.853 31.139 30.300 -0.023 0.000 1.151 168 R HN 0.485 nan 8.270 nan 0.000 0.507 169 H N 1.930 121.065 119.070 0.108 0.000 2.646 169 H HA 0.097 4.730 4.556 0.128 0.000 0.325 169 H C -0.128 175.251 175.328 0.086 0.000 1.075 169 H CA -0.297 55.816 56.048 0.108 0.000 1.421 169 H CB 0.919 30.769 29.762 0.146 0.000 1.461 169 H HN 0.394 nan 8.280 nan 0.000 0.525 170 N N 2.588 121.401 118.700 0.188 0.000 2.497 170 N HA 0.141 4.980 4.740 0.165 0.000 0.271 170 N C 0.099 175.681 175.510 0.120 0.000 1.142 170 N CA -0.204 52.921 53.050 0.126 0.000 0.965 170 N CB 0.939 39.481 38.487 0.092 0.000 1.077 170 N HN 0.396 nan 8.380 nan 0.000 0.462 171 I N 1.638 122.266 120.570 0.096 0.000 2.612 171 I HA 0.018 4.287 4.170 0.165 0.000 0.295 171 I C 1.886 178.040 176.117 0.062 0.000 1.011 171 I CA -0.387 60.959 61.300 0.077 0.000 1.326 171 I CB 1.094 39.133 38.000 0.066 0.000 1.427 171 I HN 0.702 nan 8.210 nan 0.000 0.537 172 E N 2.675 122.908 120.200 0.054 0.000 2.187 172 E HA -0.303 4.146 4.350 0.165 0.000 0.199 172 E C 0.674 177.298 176.600 0.039 0.000 1.004 172 E CA 1.863 58.291 56.400 0.047 0.000 0.813 172 E CB -0.406 29.318 29.700 0.040 0.000 0.736 172 E HN 0.812 nan 8.360 nan 0.000 0.468 173 D N -0.488 119.934 120.400 0.037 0.000 2.340 173 D HA 0.091 4.830 4.640 0.165 0.000 0.220 173 D C 1.348 177.667 176.300 0.031 0.000 1.039 173 D CA 0.644 54.662 54.000 0.031 0.000 0.866 173 D CB 0.474 41.291 40.800 0.028 0.000 0.913 173 D HN 0.415 nan 8.370 nan 0.000 0.523 174 G N -0.740 108.082 108.800 0.037 0.000 2.194 174 G HA2 -0.278 3.781 3.960 0.165 0.000 0.236 174 G HA3 -0.278 3.781 3.960 0.165 0.000 0.236 174 G C 0.492 175.415 174.900 0.038 0.000 0.987 174 G CA 0.306 45.428 45.100 0.036 0.000 0.635 174 G HN 0.588 nan 8.290 nan 0.000 0.520 175 S N -1.309 114.416 115.700 0.041 0.000 2.625 175 S HA 0.691 5.260 4.470 0.165 0.000 0.262 175 S C 0.298 174.933 174.600 0.058 0.000 1.223 175 S CA 0.427 58.654 58.200 0.044 0.000 0.993 175 S CB 1.223 64.449 63.200 0.042 0.000 1.051 175 S HN 0.952 nan 8.310 nan 0.000 0.562 176 V N 2.094 122.046 119.914 0.063 0.000 2.638 176 V HA 0.427 4.646 4.120 0.165 0.000 0.306 176 V C -0.923 175.232 176.094 0.101 0.000 1.052 176 V CA -0.667 61.681 62.300 0.080 0.000 0.885 176 V CB 1.731 33.589 31.823 0.059 0.000 0.999 176 V HN 0.822 nan 8.190 nan 0.000 0.424 177 Q N 3.842 123.733 119.800 0.151 0.000 2.368 177 Q HA 0.508 4.947 4.340 0.165 0.000 0.256 177 Q C -1.039 175.094 176.000 0.222 0.000 0.980 177 Q CA -0.325 55.597 55.803 0.199 0.000 0.887 177 Q CB 1.388 30.274 28.738 0.247 0.000 1.221 177 Q HN 0.676 nan 8.270 nan 0.000 0.458 178 L N 3.485 124.801 121.223 0.154 0.000 2.410 178 L HA 0.629 5.068 4.340 0.165 0.000 0.273 178 L C -0.910 176.012 176.870 0.088 0.000 1.152 178 L CA 0.371 55.267 54.840 0.093 0.000 0.855 178 L CB 0.767 42.857 42.059 0.052 0.000 1.129 178 L HN 0.729 nan 8.230 nan 0.000 0.463 179 A N 4.260 127.075 122.820 -0.007 0.000 2.323 179 A HA 0.434 4.853 4.320 0.165 0.000 0.305 179 A C -0.958 176.548 177.584 -0.130 0.000 1.275 179 A CA -0.643 51.243 52.037 -0.253 0.000 0.804 179 A CB 0.276 19.125 19.000 -0.251 0.000 1.152 179 A HN 0.660 nan 8.150 nan 0.000 0.487 180 D N 1.795 122.106 120.400 -0.149 0.000 2.347 180 D HA 0.365 5.104 4.640 0.165 0.000 0.235 180 D C -0.652 175.564 176.300 -0.141 0.000 1.149 180 D CA 0.224 54.189 54.000 -0.059 0.000 0.850 180 D CB 0.259 41.115 40.800 0.094 0.000 1.061 180 D HN 0.556 nan 8.370 nan 0.000 0.487 181 H N 2.760 121.476 119.070 -0.590 0.000 2.517 181 H HA 0.318 4.946 4.556 0.121 0.000 0.317 181 H C -0.709 174.153 175.328 -0.777 0.000 1.080 181 H CA -0.121 55.498 56.048 -0.716 0.000 1.301 181 H CB 0.498 29.364 29.762 -1.492 0.000 1.425 181 H HN 0.322 nan 8.280 nan 0.000 0.471 182 Y N 1.526 121.772 120.300 -0.091 0.000 2.331 182 Y HA 0.287 4.937 4.550 0.167 0.000 0.334 182 Y C 0.082 176.004 175.900 0.036 0.000 0.960 182 Y CA -0.681 57.425 58.100 0.008 0.000 1.130 182 Y CB 1.586 40.092 38.460 0.075 0.000 1.164 182 Y HN 0.536 nan 8.280 nan 0.000 0.458 183 Q N 3.091 122.998 119.800 0.178 0.000 2.365 183 Q HA 0.555 4.994 4.340 0.165 0.000 0.269 183 Q C -1.656 174.430 176.000 0.143 0.000 1.061 183 Q CA -0.886 55.029 55.803 0.187 0.000 0.816 183 Q CB 1.885 30.785 28.738 0.271 0.000 1.325 183 Q HN 0.737 nan 8.270 nan 0.000 0.446 184 Q N 2.229 122.103 119.800 0.124 0.000 2.323 184 Q HA 0.472 4.911 4.340 0.165 0.000 0.271 184 Q C -1.599 174.448 176.000 0.079 0.000 1.048 184 Q CA -0.775 55.069 55.803 0.068 0.000 0.792 184 Q CB 2.098 30.871 28.738 0.059 0.000 1.280 184 Q HN 0.541 nan 8.270 nan 0.000 0.441 185 N N 0.692 119.389 118.700 -0.005 0.000 2.284 185 N HA 0.610 5.449 4.740 0.165 0.000 0.300 185 N C -1.435 174.075 175.510 -0.001 0.000 1.047 185 N CA -0.435 52.643 53.050 0.048 0.000 0.821 185 N CB 2.360 40.850 38.487 0.005 0.000 1.337 185 N HN 0.384 nan 8.380 nan 0.000 0.482 186 T N 0.713 115.391 114.554 0.207 0.000 2.933 186 T HA 0.599 5.048 4.350 0.165 0.000 0.305 186 T C -2.955 171.952 174.700 0.346 0.000 1.092 186 T CA -2.019 60.210 62.100 0.215 0.000 1.008 186 T CB 1.222 70.161 68.868 0.118 0.000 1.102 186 T HN 0.152 nan 8.240 nan 0.000 0.469 187 P HA 0.391 nan 4.420 nan 0.000 0.274 187 P C 0.723 178.121 177.300 0.164 0.000 1.231 187 P CA -0.326 62.922 63.100 0.246 0.000 0.790 187 P CB 0.694 32.496 31.700 0.171 0.000 0.951 188 I N 0.157 120.806 120.570 0.132 0.000 2.400 188 I HA 0.017 4.286 4.170 0.165 0.000 0.248 188 I C 1.613 177.768 176.117 0.064 0.000 1.109 188 I CA 0.936 62.289 61.300 0.088 0.000 1.425 188 I CB -0.631 37.409 38.000 0.067 0.000 1.094 188 I HN 0.437 nan 8.210 nan 0.000 0.425 189 G N -0.163 108.670 108.800 0.056 0.000 2.588 189 G HA2 -0.025 4.034 3.960 0.165 0.000 0.278 189 G HA3 -0.025 4.034 3.960 0.165 0.000 0.278 189 G C -0.199 174.725 174.900 0.040 0.000 1.307 189 G CA 0.025 45.149 45.100 0.040 0.000 1.016 189 G HN 0.178 nan 8.290 nan 0.000 0.503 190 D N -1.776 118.642 120.400 0.029 0.000 2.431 190 D HA 0.220 4.959 4.640 0.165 0.000 0.213 190 D C 1.366 177.679 176.300 0.022 0.000 1.130 190 D CA 0.209 54.225 54.000 0.028 0.000 0.834 190 D CB -0.083 40.731 40.800 0.023 0.000 0.985 190 D HN 0.495 nan 8.370 nan 0.000 0.504 191 G N 0.757 109.567 108.800 0.017 0.000 2.651 191 G HA2 0.406 4.465 3.960 0.165 0.000 0.260 191 G HA3 0.406 4.465 3.960 0.165 0.000 0.260 191 G C -2.065 172.841 174.900 0.010 0.000 1.216 191 G CA -0.816 44.290 45.100 0.009 0.000 0.913 191 G HN 0.101 nan 8.290 nan 0.000 0.535 192 P HA 0.436 nan 4.420 nan 0.000 0.276 192 P C -0.326 176.970 177.300 -0.006 0.000 1.244 192 P CA -0.354 62.748 63.100 0.004 0.000 0.801 192 P CB 1.514 33.213 31.700 -0.003 0.000 1.006 193 V N -1.260 118.659 119.914 0.008 0.000 3.160 193 V HA 0.575 4.794 4.120 0.165 0.000 0.310 193 V C -0.805 175.302 176.094 0.021 0.000 1.181 193 V CA -1.236 61.060 62.300 -0.007 0.000 1.047 193 V CB 1.718 33.559 31.823 0.030 0.000 1.068 193 V HN 0.279 nan 8.190 nan 0.000 0.441 194 L N 2.497 123.725 121.223 0.007 0.000 2.264 194 L HA 0.538 4.977 4.340 0.165 0.000 0.289 194 L C -0.564 176.359 176.870 0.087 0.000 1.044 194 L CA -0.359 54.486 54.840 0.009 0.000 0.807 194 L CB 1.273 43.293 42.059 -0.065 0.000 1.192 194 L HN 0.499 nan 8.230 nan 0.000 0.425 195 L N 5.925 127.185 121.223 0.061 0.000 2.275 195 L HA 0.497 4.936 4.340 0.165 0.000 0.288 195 L C -1.979 174.934 176.870 0.072 0.000 1.046 195 L CA -1.754 53.109 54.840 0.037 0.000 0.805 195 L CB 1.288 43.346 42.059 -0.002 0.000 1.193 195 L HN 0.394 nan 8.230 nan 0.000 0.426 196 P HA 0.261 nan 4.420 nan 0.000 0.282 196 P C -1.064 176.265 177.300 0.049 0.000 1.259 196 P CA -0.654 62.559 63.100 0.188 0.000 0.826 196 P CB 1.211 33.042 31.700 0.219 0.000 1.064 197 D N 0.561 120.874 120.400 -0.145 0.000 2.361 197 D HA 0.093 4.832 4.640 0.165 0.000 0.239 197 D C 0.240 176.461 176.300 -0.132 0.000 1.200 197 D CA 0.287 54.151 54.000 -0.226 0.000 0.915 197 D CB -0.031 40.505 40.800 -0.441 0.000 1.170 197 D HN 0.225 nan 8.370 nan 0.000 0.444 198 N N 1.883 120.477 118.700 -0.176 0.000 2.359 198 N HA 0.047 4.886 4.740 0.165 0.000 0.261 198 N C -0.055 175.326 175.510 -0.215 0.000 1.267 198 N CA 0.601 53.430 53.050 -0.369 0.000 0.864 198 N CB 0.077 38.349 38.487 -0.358 0.000 1.063 198 N HN 0.445 nan 8.380 nan 0.000 0.474 199 H N -0.388 118.387 119.070 -0.492 0.000 2.902 199 H HA 0.331 4.986 4.556 0.166 0.000 0.297 199 H C -1.404 173.720 175.328 -0.340 0.000 1.406 199 H CA -0.696 55.214 56.048 -0.229 0.000 1.134 199 H CB 0.297 30.009 29.762 -0.083 0.000 1.833 199 H HN 0.350 nan 8.280 nan 0.000 0.527 200 Y N -0.031 120.288 120.300 0.032 0.000 2.487 200 Y HA 0.537 5.184 4.550 0.161 0.000 0.337 200 Y C 0.114 175.990 175.900 -0.041 0.000 1.076 200 Y CA -0.975 57.110 58.100 -0.026 0.000 1.115 200 Y CB 2.031 40.516 38.460 0.041 0.000 1.235 200 Y HN 0.325 nan 8.280 nan 0.000 0.468 201 L N 2.285 123.544 121.223 0.060 0.000 2.319 201 L HA 0.432 4.871 4.340 0.165 0.000 0.281 201 L C -0.251 176.610 176.870 -0.015 0.000 1.005 201 L CA -0.608 54.228 54.840 -0.007 0.000 0.828 201 L CB 1.677 43.697 42.059 -0.064 0.000 1.227 201 L HN 0.587 nan 8.230 nan 0.000 0.415 202 S N 2.272 117.966 115.700 -0.010 0.000 2.438 202 S HA 0.541 5.110 4.470 0.165 0.000 0.293 202 S C -0.268 174.318 174.600 -0.024 0.000 1.141 202 S CA -0.314 57.871 58.200 -0.024 0.000 1.080 202 S CB 0.808 63.995 63.200 -0.021 0.000 0.978 202 S HN 0.559 nan 8.310 nan 0.000 0.479 203 T N 5.099 119.628 114.554 -0.042 0.000 2.829 203 T HA 0.522 4.971 4.350 0.165 0.000 0.280 203 T C -1.096 173.610 174.700 0.010 0.000 0.999 203 T CA -0.627 61.464 62.100 -0.015 0.000 0.983 203 T CB 1.529 70.363 68.868 -0.055 0.000 0.968 203 T HN 0.636 nan 8.240 nan 0.000 0.446 204 Q N 1.262 121.102 119.800 0.066 0.000 2.337 204 Q HA 0.695 5.134 4.340 0.165 0.000 0.270 204 Q C -0.764 175.301 176.000 0.109 0.000 1.043 204 Q CA -0.444 55.405 55.803 0.077 0.000 0.794 204 Q CB 2.296 31.087 28.738 0.088 0.000 1.281 204 Q HN 0.549 nan 8.270 nan 0.000 0.446 205 S N 0.657 116.397 115.700 0.068 0.000 2.568 205 S HA 0.937 5.506 4.470 0.165 0.000 0.302 205 S C -1.392 173.234 174.600 0.044 0.000 1.082 205 S CA -0.613 57.619 58.200 0.054 0.000 1.009 205 S CB 1.415 64.632 63.200 0.028 0.000 1.069 205 S HN 0.634 nan 8.310 nan 0.000 0.500 206 A N 2.284 125.124 122.820 0.033 0.000 2.398 206 A HA 0.768 5.187 4.320 0.165 0.000 0.301 206 A C -1.792 175.774 177.584 -0.031 0.000 1.041 206 A CA -0.492 51.550 52.037 0.009 0.000 0.711 206 A CB 0.679 19.705 19.000 0.044 0.000 1.240 206 A HN 0.550 nan 8.150 nan 0.000 0.420 207 L N 2.164 123.325 121.223 -0.104 0.000 2.307 207 L HA 0.763 5.202 4.340 0.165 0.000 0.284 207 L C 0.636 177.482 176.870 -0.041 0.000 1.023 207 L CA 0.414 55.128 54.840 -0.211 0.000 0.810 207 L CB 1.740 43.406 42.059 -0.655 0.000 1.231 207 L HN 0.929 nan 8.230 nan 0.000 0.423 208 S N 1.562 117.324 115.700 0.102 0.000 2.794 208 S HA 0.817 5.386 4.470 0.165 0.000 0.299 208 S C -1.116 173.591 174.600 0.180 0.000 1.179 208 S CA -1.126 57.189 58.200 0.193 0.000 0.838 208 S CB 2.154 65.413 63.200 0.098 0.000 1.206 208 S HN 0.273 nan 8.310 nan 0.000 0.523 209 K N 0.768 121.231 120.400 0.105 0.000 2.328 209 K HA 0.523 4.942 4.320 0.165 0.000 0.246 209 K C -1.612 175.126 176.600 0.230 0.000 0.955 209 K CA -0.561 55.789 56.287 0.105 0.000 0.817 209 K CB 1.640 34.130 32.500 -0.016 0.000 1.208 209 K HN 0.774 nan 8.250 nan 0.000 0.432 210 D N 2.277 122.939 120.400 0.436 0.000 2.347 210 D HA 0.224 4.963 4.640 0.165 0.000 0.235 210 D C -1.778 174.540 176.300 0.030 0.000 1.149 210 D CA -2.180 51.874 54.000 0.090 0.000 0.850 210 D CB 1.363 42.100 40.800 -0.106 0.000 1.061 210 D HN 0.015 nan 8.370 nan 0.000 0.487 211 P HA -0.060 nan 4.420 nan 0.000 0.221 211 P C 0.473 177.761 177.300 -0.021 0.000 1.145 211 P CA 0.709 63.815 63.100 0.011 0.000 0.795 211 P CB 0.326 32.031 31.700 0.007 0.000 0.775 212 N N -0.823 117.845 118.700 -0.053 0.000 2.336 212 N HA -0.004 4.835 4.740 0.165 0.000 0.189 212 N C 0.296 175.741 175.510 -0.107 0.000 1.113 212 N CA 0.378 53.388 53.050 -0.066 0.000 0.858 212 N CB 0.047 38.499 38.487 -0.058 0.000 0.970 212 N HN 0.189 nan 8.380 nan 0.000 0.471 213 E N 1.243 121.329 120.200 -0.190 0.000 2.109 213 E HA 0.179 4.628 4.350 0.165 0.000 0.278 213 E C 0.500 177.000 176.600 -0.167 0.000 0.954 213 E CA -0.267 55.958 56.400 -0.292 0.000 0.779 213 E CB 0.667 29.909 29.700 -0.764 0.000 1.093 213 E HN -0.199 nan 8.360 nan 0.000 0.401 214 K N 3.353 123.707 120.400 -0.078 0.000 2.361 214 K HA 0.141 4.560 4.320 0.165 0.000 0.196 214 K C 0.224 176.845 176.600 0.035 0.000 1.039 214 K CA 0.255 56.536 56.287 -0.009 0.000 1.001 214 K CB 0.184 32.679 32.500 -0.008 0.000 0.795 214 K HN 0.395 nan 8.250 nan 0.000 0.495 215 R N 1.538 122.059 120.500 0.035 0.000 2.615 215 R HA 0.075 4.514 4.340 0.165 0.000 0.270 215 R C -0.027 176.410 176.300 0.229 0.000 1.081 215 R CA -0.583 55.581 56.100 0.105 0.000 1.154 215 R CB 0.340 30.695 30.300 0.092 0.000 1.063 215 R HN -0.069 nan 8.270 nan 0.000 0.519 216 D N 2.154 122.707 120.400 0.255 0.000 2.434 216 D HA -0.014 4.725 4.640 0.165 0.000 0.252 216 D C -0.432 176.193 176.300 0.542 0.000 1.185 216 D CA 0.765 54.990 54.000 0.374 0.000 0.886 216 D CB 0.334 41.328 40.800 0.323 0.000 1.148 216 D HN 0.529 nan 8.370 nan 0.000 0.483 217 H N 1.366 120.525 119.070 0.148 0.000 2.990 217 H HA 0.545 5.201 4.556 0.167 0.000 0.336 217 H C -1.579 173.237 175.328 -0.853 0.000 1.306 217 H CA -1.158 54.742 56.048 -0.248 0.000 1.118 217 H CB 0.999 30.695 29.762 -0.112 0.000 1.856 217 H HN 0.405 nan 8.280 nan 0.000 0.538 218 M N 2.230 121.293 119.600 -0.894 0.000 2.271 218 M HA 0.431 5.010 4.480 0.165 0.000 0.285 218 M C -2.044 174.192 176.300 -0.107 0.000 1.059 218 M CA -0.737 54.174 55.300 -0.648 0.000 0.940 218 M CB 1.964 34.027 32.600 -0.894 0.000 1.636 218 M HN 0.373 nan 8.290 nan 0.000 0.460 219 V N 5.220 125.135 119.914 0.001 0.000 2.439 219 V HA 0.534 4.753 4.120 0.165 0.000 0.282 219 V C -0.826 175.298 176.094 0.050 0.000 1.039 219 V CA -0.662 61.666 62.300 0.047 0.000 0.913 219 V CB 1.404 33.265 31.823 0.064 0.000 0.983 219 V HN 0.755 nan 8.190 nan 0.000 0.460 220 L N 6.073 127.336 121.223 0.066 0.000 2.356 220 L HA 0.693 5.132 4.340 0.165 0.000 0.277 220 L C -0.979 175.896 176.870 0.008 0.000 0.996 220 L CA -0.431 54.456 54.840 0.077 0.000 0.822 220 L CB 1.668 43.873 42.059 0.242 0.000 1.256 220 L HN 0.625 nan 8.230 nan 0.000 0.413 221 L N 4.585 125.804 121.223 -0.007 0.000 2.325 221 L HA 0.659 5.098 4.340 0.165 0.000 0.281 221 L C -0.907 175.924 176.870 -0.065 0.000 1.004 221 L CA 0.125 54.930 54.840 -0.058 0.000 0.823 221 L CB 1.506 43.567 42.059 0.004 0.000 1.236 221 L HN 0.782 nan 8.230 nan 0.000 0.415 222 E N 3.961 124.036 120.200 -0.208 0.000 2.292 222 E HA 0.526 4.975 4.350 0.165 0.000 0.272 222 E C -1.909 174.467 176.600 -0.375 0.000 0.881 222 E CA -0.574 55.739 56.400 -0.147 0.000 0.754 222 E CB 1.396 31.058 29.700 -0.063 0.000 1.201 222 E HN 0.534 nan 8.360 nan 0.000 0.425 223 F N 2.607 122.568 119.950 0.017 0.000 2.507 223 F HA 0.488 5.116 4.527 0.168 0.000 0.325 223 F C -0.667 175.140 175.800 0.012 0.000 1.116 223 F CA -0.801 57.213 58.000 0.024 0.000 0.930 223 F CB 1.982 40.990 39.000 0.014 0.000 1.146 223 F HN 0.125 nan 8.300 nan 0.000 0.447 224 V N 2.057 122.080 119.914 0.181 0.000 2.577 224 V HA 0.644 4.863 4.120 0.165 0.000 0.303 224 V C -0.676 175.466 176.094 0.080 0.000 1.042 224 V CA -0.622 61.729 62.300 0.086 0.000 0.872 224 V CB 1.980 33.824 31.823 0.036 0.000 0.998 224 V HN 0.805 nan 8.190 nan 0.000 0.423 225 T N 3.434 118.004 114.554 0.026 0.000 2.928 225 T HA 0.712 5.161 4.350 0.165 0.000 0.296 225 T C -0.002 174.643 174.700 -0.093 0.000 1.000 225 T CA -0.317 61.776 62.100 -0.012 0.000 0.989 225 T CB 1.799 70.678 68.868 0.019 0.000 1.005 225 T HN 0.973 nan 8.240 nan 0.000 0.442 226 A N 2.373 125.039 122.820 -0.255 0.000 2.340 226 A HA 0.932 5.351 4.320 0.165 0.000 0.268 226 A C 0.257 177.757 177.584 -0.140 0.000 1.100 226 A CA -0.303 51.525 52.037 -0.349 0.000 0.803 226 A CB 0.237 18.519 19.000 -1.198 0.000 1.043 226 A HN 1.316 nan 8.150 nan 0.000 0.488 227 A N -0.382 122.449 122.820 0.018 0.000 2.564 227 A HA 0.760 5.179 4.320 0.165 0.000 0.291 227 A C 0.447 178.165 177.584 0.224 0.000 1.102 227 A CA 0.047 52.142 52.037 0.095 0.000 0.660 227 A CB 0.174 19.217 19.000 0.072 0.000 1.283 227 A HN 2.666 nan 8.150 nan 0.000 0.430 228 G N -1.005 107.926 108.800 0.217 0.000 2.144 228 G HA2 -0.089 3.970 3.960 0.165 0.000 0.218 228 G HA3 -0.089 3.970 3.960 0.165 0.000 0.218 228 G C -0.021 175.027 174.900 0.247 0.000 0.988 228 G CA 0.370 45.639 45.100 0.283 0.000 0.659 228 G HN 0.929 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.700 120.570 0.216 0.000 2.984 229 I HA 0.000 4.269 4.170 0.165 0.000 0.288 229 I CA 0.000 61.419 61.300 0.199 0.000 1.566 229 I CB 0.000 38.074 38.000 0.124 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494