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 2a3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CESCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.001 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 2 K N 5.109 125.539 120.400 0.050 0.000 2.240 2 K HA 0.635 4.955 4.320 0.001 0.000 0.271 2 K C -0.755 175.926 176.600 0.136 0.000 1.018 2 K CA -0.518 55.837 56.287 0.114 0.000 0.874 2 K CB 1.954 34.575 32.500 0.201 0.000 1.098 2 K HN 0.477 nan 8.250 nan 0.000 0.458 3 I N 2.065 122.649 120.570 0.023 0.000 2.530 3 I HA 0.489 4.660 4.170 0.001 0.000 0.297 3 I C -0.341 175.615 176.117 -0.269 0.000 1.011 3 I CA -0.693 60.569 61.300 -0.062 0.000 1.107 3 I CB 2.070 40.043 38.000 -0.046 0.000 1.285 3 I HN 0.580 nan 8.210 nan 0.000 0.436 4 A N 4.057 126.630 122.820 -0.412 0.000 2.566 4 A HA 0.968 5.289 4.320 0.001 0.000 0.292 4 A C -1.467 175.966 177.584 -0.252 0.000 1.112 4 A CA -0.671 51.047 52.037 -0.532 0.000 0.707 4 A CB 1.868 20.094 19.000 -1.291 0.000 1.302 4 A HN 0.784 nan 8.150 nan 0.000 0.409 5 A N 0.462 123.181 122.820 -0.168 0.000 2.356 5 A HA 0.766 5.087 4.320 0.001 0.000 0.310 5 A C -1.598 176.030 177.584 0.074 0.000 1.075 5 A CA -0.347 51.649 52.037 -0.067 0.000 0.746 5 A CB 0.908 19.855 19.000 -0.089 0.000 1.221 5 A HN 1.644 nan 8.150 nan 0.000 0.443 6 F N 3.617 123.506 119.950 -0.101 0.000 2.617 6 F HA 0.412 4.939 4.527 0.001 0.000 0.325 6 F C -0.879 174.870 175.800 -0.085 0.000 1.179 6 F CA -1.682 56.299 58.000 -0.031 0.000 0.965 6 F CB 1.710 40.711 39.000 0.003 0.000 1.232 6 F HN 0.580 nan 8.300 nan 0.000 0.461 7 N N 7.169 125.911 118.700 0.070 0.000 2.408 7 N HA 0.287 5.028 4.740 0.001 0.000 0.257 7 N C -1.006 174.293 175.510 -0.353 0.000 1.064 7 N CA -0.029 52.857 53.050 -0.274 0.000 0.952 7 N CB 0.457 38.605 38.487 -0.565 0.000 1.093 7 N HN 0.630 nan 8.380 nan 0.000 0.490 8 I N 3.159 123.431 120.570 -0.496 0.000 2.328 8 I HA 0.251 4.422 4.170 0.001 0.000 0.287 8 I C 1.070 177.113 176.117 -0.123 0.000 1.012 8 I CA -0.841 60.171 61.300 -0.480 0.000 1.195 8 I CB 1.067 38.711 38.000 -0.593 0.000 1.350 8 I HN 0.287 nan 8.210 nan 0.000 0.464 9 R N 5.327 125.824 120.500 -0.005 0.000 2.504 9 R HA -0.027 4.314 4.340 0.001 0.000 0.291 9 R C 0.642 176.986 176.300 0.073 0.000 0.974 9 R CA 0.943 57.081 56.100 0.064 0.000 1.077 9 R CB 0.342 30.709 30.300 0.111 0.000 0.926 9 R HN 0.913 nan 8.270 nan 0.000 0.407 10 T N 1.632 116.240 114.554 0.089 0.000 3.479 10 T HA -0.287 4.063 4.350 0.001 0.000 0.396 10 T C 0.022 174.767 174.700 0.076 0.000 0.768 10 T CA 0.789 62.943 62.100 0.091 0.000 1.954 10 T CB -1.924 66.994 68.868 0.085 0.000 1.731 10 T HN 0.503 nan 8.240 nan 0.000 0.661 11 F N 1.700 121.611 119.950 -0.064 0.000 2.590 11 F HA 0.464 4.992 4.527 0.001 0.000 0.389 11 F C 0.978 176.748 175.800 -0.050 0.000 1.049 11 F CA 1.382 59.335 58.000 -0.077 0.000 1.199 11 F CB -0.271 38.656 39.000 -0.122 0.000 1.058 11 F HN 0.765 nan 8.300 nan 0.000 0.556 12 G N 4.565 113.008 108.800 -0.596 0.000 2.554 12 G HA2 0.123 4.083 3.960 0.001 0.000 0.306 12 G HA3 0.123 4.083 3.960 0.001 0.000 0.306 12 G C -0.151 174.507 174.900 -0.403 0.000 1.320 12 G CA -0.449 44.395 45.100 -0.427 0.000 0.800 12 G HN 0.483 nan 8.290 nan 0.000 0.481 13 E N -0.675 119.388 120.200 -0.228 0.000 2.085 13 E HA -0.135 4.215 4.350 0.001 0.000 0.194 13 E C 2.507 179.026 176.600 -0.135 0.000 0.994 13 E CA 1.967 58.268 56.400 -0.164 0.000 0.801 13 E CB -0.101 29.540 29.700 -0.098 0.000 0.743 13 E HN 0.414 nan 8.360 nan 0.000 0.453 14 T N 0.958 115.446 114.554 -0.111 0.000 2.777 14 T HA -0.167 4.184 4.350 0.001 0.000 0.266 14 T C 1.842 176.496 174.700 -0.077 0.000 1.040 14 T CA 1.428 63.485 62.100 -0.072 0.000 1.141 14 T CB -0.101 68.739 68.868 -0.047 0.000 0.868 14 T HN 0.108 nan 8.240 nan 0.000 0.444 15 K N 0.478 120.806 120.400 -0.119 0.000 2.026 15 K HA -0.023 4.298 4.320 0.001 0.000 0.208 15 K C 2.180 178.717 176.600 -0.105 0.000 1.048 15 K CA 1.132 57.359 56.287 -0.100 0.000 0.929 15 K CB -0.105 32.325 32.500 -0.117 0.000 0.713 15 K HN 0.095 nan 8.250 nan 0.000 0.439 16 M N 0.769 120.257 119.600 -0.187 0.000 2.394 16 M HA -0.029 4.451 4.480 0.001 0.000 0.264 16 M C 1.796 178.090 176.300 -0.011 0.000 1.073 16 M CA 1.182 56.416 55.300 -0.111 0.000 1.111 16 M CB -0.358 32.140 32.600 -0.169 0.000 1.401 16 M HN 0.051 nan 8.290 nan 0.000 0.448 17 S N 0.560 116.242 115.700 -0.030 0.000 2.522 17 S HA 0.010 4.481 4.470 0.001 0.000 0.227 17 S C 0.958 175.567 174.600 0.015 0.000 0.986 17 S CA 0.012 58.214 58.200 0.003 0.000 0.929 17 S CB -0.277 62.911 63.200 -0.019 0.000 0.769 17 S HN 0.444 nan 8.310 nan 0.000 0.529 18 N N 1.673 120.375 118.700 0.003 0.000 2.406 18 N HA 0.295 5.036 4.740 0.001 0.000 0.251 18 N C 0.737 176.250 175.510 0.005 0.000 1.069 18 N CA 0.051 53.106 53.050 0.009 0.000 0.947 18 N CB 1.294 39.787 38.487 0.011 0.000 1.111 18 N HN 0.119 nan 8.380 nan 0.000 0.497 19 A N 3.360 126.188 122.820 0.014 0.000 1.972 19 A HA -0.120 4.201 4.320 0.001 0.000 0.219 19 A C 1.919 179.462 177.584 -0.068 0.000 1.169 19 A CA 1.741 53.781 52.037 0.004 0.000 0.635 19 A CB -0.487 18.531 19.000 0.030 0.000 0.810 19 A HN 0.700 nan 8.150 nan 0.000 0.446 20 T N 0.513 115.038 114.554 -0.048 0.000 2.701 20 T HA -0.051 4.300 4.350 0.001 0.000 0.263 20 T C 1.840 176.515 174.700 -0.041 0.000 1.040 20 T CA 1.446 63.499 62.100 -0.079 0.000 1.147 20 T CB -0.390 68.489 68.868 0.018 0.000 0.865 20 T HN 0.378 nan 8.240 nan 0.000 0.426 21 L N 0.977 122.228 121.223 0.046 0.000 2.046 21 L HA -0.074 4.267 4.340 0.001 0.000 0.208 21 L C 3.131 180.013 176.870 0.020 0.000 1.077 21 L CA 1.221 56.122 54.840 0.101 0.000 0.747 21 L CB -0.853 41.254 42.059 0.080 0.000 0.896 21 L HN 0.235 nan 8.230 nan 0.000 0.432 22 A N -0.421 122.350 122.820 -0.082 0.000 1.892 22 A HA -0.300 4.020 4.320 0.001 0.000 0.218 22 A C 2.576 179.964 177.584 -0.327 0.000 1.188 22 A CA 2.395 54.295 52.037 -0.228 0.000 0.631 22 A CB -0.902 17.879 19.000 -0.365 0.000 0.822 22 A HN 0.398 nan 8.150 nan 0.000 0.447 23 S N -1.860 113.640 115.700 -0.333 0.000 2.368 23 S HA -0.177 4.294 4.470 0.001 0.000 0.225 23 S C 1.935 176.361 174.600 -0.290 0.000 1.030 23 S CA 1.706 59.686 58.200 -0.367 0.000 0.999 23 S CB -0.533 62.433 63.200 -0.391 0.000 0.844 23 S HN 0.586 nan 8.310 nan 0.000 0.459 24 Y N 1.379 121.606 120.300 -0.122 0.000 2.242 24 Y HA 0.131 4.682 4.550 0.001 0.000 0.291 24 Y C 2.161 178.050 175.900 -0.018 0.000 1.137 24 Y CA 0.688 58.734 58.100 -0.091 0.000 1.181 24 Y CB -0.496 37.956 38.460 -0.012 0.000 0.989 24 Y HN 0.266 nan 8.280 nan 0.000 0.527 25 I N -1.248 119.405 120.570 0.138 0.000 2.286 25 I HA -0.265 3.906 4.170 0.001 0.000 0.248 25 I C 2.094 178.254 176.117 0.071 0.000 1.115 25 I CA 0.895 62.279 61.300 0.139 0.000 1.392 25 I CB -0.451 37.627 38.000 0.130 0.000 1.065 25 I HN 0.013 nan 8.210 nan 0.000 0.418 26 V N 0.669 120.555 119.914 -0.046 0.000 2.358 26 V HA -0.256 3.864 4.120 0.001 0.000 0.246 26 V C 2.608 178.682 176.094 -0.032 0.000 1.047 26 V CA 1.824 64.077 62.300 -0.078 0.000 1.035 26 V CB -0.709 31.010 31.823 -0.174 0.000 0.658 26 V HN 0.405 nan 8.190 nan 0.000 0.452 27 R N -0.024 120.459 120.500 -0.028 0.000 2.081 27 R HA -0.115 4.225 4.340 0.001 0.000 0.235 27 R C 2.271 178.607 176.300 0.060 0.000 1.131 27 R CA 1.689 57.778 56.100 -0.019 0.000 0.960 27 R CB -0.302 29.926 30.300 -0.121 0.000 0.856 27 R HN 0.454 nan 8.270 nan 0.000 0.436 28 I N 0.173 120.845 120.570 0.171 0.000 2.127 28 I HA -0.295 3.875 4.170 0.001 0.000 0.241 28 I C 2.266 178.410 176.117 0.044 0.000 1.075 28 I CA 1.250 62.659 61.300 0.181 0.000 1.334 28 I CB -0.261 37.909 38.000 0.283 0.000 1.040 28 I HN 0.056 nan 8.210 nan 0.000 0.405 29 V N 0.825 120.801 119.914 0.102 0.000 2.343 29 V HA -0.253 3.868 4.120 0.001 0.000 0.247 29 V C 2.465 178.573 176.094 0.023 0.000 1.051 29 V CA 1.754 64.115 62.300 0.101 0.000 1.036 29 V CB -0.767 31.033 31.823 -0.039 0.000 0.654 29 V HN 0.375 nan 8.190 nan 0.000 0.451 30 R N -0.152 120.337 120.500 -0.019 0.000 2.249 30 R HA -0.124 4.216 4.340 0.001 0.000 0.230 30 R C 2.327 178.602 176.300 -0.042 0.000 1.121 30 R CA 0.918 57.060 56.100 0.069 0.000 0.997 30 R CB -0.343 29.987 30.300 0.050 0.000 0.867 30 R HN 0.527 nan 8.270 nan 0.000 0.465 31 R N -0.516 119.781 120.500 -0.339 0.000 2.189 31 R HA -0.071 4.270 4.340 0.001 0.000 0.223 31 R C -0.073 175.894 176.300 -0.554 0.000 1.092 31 R CA 0.913 56.637 56.100 -0.626 0.000 0.989 31 R CB 0.038 29.591 30.300 -1.245 0.000 0.876 31 R HN 0.110 nan 8.270 nan 0.000 0.457 32 Y N -0.383 119.968 120.300 0.085 0.000 2.429 32 Y HA 0.193 4.744 4.550 0.001 0.000 0.342 32 Y C 0.725 176.726 175.900 0.168 0.000 1.004 32 Y CA -1.735 56.423 58.100 0.097 0.000 1.075 32 Y CB 1.237 39.752 38.460 0.092 0.000 1.214 32 Y HN -0.186 nan 8.280 nan 0.000 0.455 33 D N 1.704 122.258 120.400 0.257 0.000 2.213 33 D HA 0.098 4.739 4.640 0.001 0.000 0.205 33 D C 0.025 176.453 176.300 0.213 0.000 0.961 33 D CA 1.485 55.573 54.000 0.146 0.000 0.853 33 D CB 0.805 41.642 40.800 0.062 0.000 0.967 33 D HN 0.377 nan 8.370 nan 0.000 0.496 34 I N 0.823 121.525 120.570 0.221 0.000 2.534 34 I HA 0.242 4.413 4.170 0.001 0.000 0.288 34 I C -1.000 175.256 176.117 0.231 0.000 1.077 34 I CA -0.883 60.558 61.300 0.235 0.000 1.051 34 I CB 3.315 41.301 38.000 -0.025 0.000 1.234 34 I HN -0.336 nan 8.210 nan 0.000 0.425 35 V N 7.407 127.496 119.914 0.292 0.000 2.709 35 V HA 0.549 4.669 4.120 0.001 0.000 0.308 35 V C -1.463 174.698 176.094 0.112 0.000 1.062 35 V CA -0.544 61.838 62.300 0.137 0.000 0.901 35 V CB 2.551 34.477 31.823 0.172 0.000 1.003 35 V HN 0.641 nan 8.190 nan 0.000 0.425 36 L N 7.291 128.485 121.223 -0.049 0.000 2.295 36 L HA 0.633 4.973 4.340 0.001 0.000 0.285 36 L C -1.001 175.766 176.870 -0.171 0.000 1.035 36 L CA -0.479 54.188 54.840 -0.290 0.000 0.806 36 L CB 1.363 43.186 42.059 -0.393 0.000 1.214 36 L HN 0.689 nan 8.230 nan 0.000 0.426 37 I N 4.594 125.044 120.570 -0.200 0.000 2.406 37 I HA 0.322 4.492 4.170 0.001 0.000 0.290 37 I C -0.448 175.559 176.117 -0.184 0.000 0.999 37 I CA -0.508 60.657 61.300 -0.225 0.000 1.124 37 I CB 2.064 39.836 38.000 -0.381 0.000 1.289 37 I HN 0.658 nan 8.210 nan 0.000 0.441 38 Q N 3.757 123.450 119.800 -0.179 0.000 2.333 38 Q HA 0.445 4.785 4.340 0.001 0.000 0.266 38 Q C -0.389 175.505 176.000 -0.177 0.000 1.053 38 Q CA -0.842 54.896 55.803 -0.109 0.000 0.890 38 Q CB 1.455 30.135 28.738 -0.096 0.000 1.337 38 Q HN 0.438 nan 8.270 nan 0.000 0.474 39 E N -0.943 119.189 120.200 -0.113 0.000 2.637 39 E HA -0.168 4.182 4.350 0.001 0.000 0.265 39 E C -1.004 175.606 176.600 0.017 0.000 1.073 39 E CA 0.071 56.451 56.400 -0.033 0.000 0.778 39 E CB -1.330 28.341 29.700 -0.048 0.000 1.362 39 E HN 0.290 nan 8.360 nan 0.000 0.413 40 V N 1.588 121.504 119.914 0.003 0.000 2.450 40 V HA 0.006 4.126 4.120 0.001 0.000 0.281 40 V C 0.982 177.094 176.094 0.030 0.000 1.019 40 V CA 0.773 63.145 62.300 0.120 0.000 1.062 40 V CB 0.573 32.455 31.823 0.098 0.000 0.979 40 V HN 0.138 nan 8.190 nan 0.000 0.477 41 R N 3.533 124.058 120.500 0.042 0.000 2.587 41 R HA 0.355 4.696 4.340 0.001 0.000 0.283 41 R C -0.968 175.311 176.300 -0.034 0.000 1.472 41 R CA -0.358 55.717 56.100 -0.042 0.000 1.578 41 R CB 0.893 31.171 30.300 -0.035 0.000 1.130 41 R HN 0.669 nan 8.270 nan 0.000 0.602 42 D N 0.353 120.738 120.400 -0.024 0.000 2.363 42 D HA 0.043 4.683 4.640 0.001 0.000 0.258 42 D C 1.128 177.426 176.300 -0.003 0.000 1.259 42 D CA -0.122 53.871 54.000 -0.011 0.000 0.921 42 D CB 1.093 41.905 40.800 0.020 0.000 1.201 42 D HN 0.253 nan 8.370 nan 0.000 0.524 43 S N 1.905 117.617 115.700 0.021 0.000 2.400 43 S HA -0.205 4.266 4.470 0.001 0.000 0.232 43 S C 0.961 175.480 174.600 -0.135 0.000 1.025 43 S CA 1.111 59.299 58.200 -0.021 0.000 0.993 43 S CB -0.214 63.030 63.200 0.074 0.000 0.808 43 S HN 0.520 nan 8.310 nan 0.000 0.478 44 H N 0.100 119.152 119.070 -0.031 0.000 2.785 44 H HA 0.543 5.099 4.556 0.001 0.000 0.268 44 H C 0.191 175.503 175.328 -0.028 0.000 1.153 44 H CA -0.280 55.753 56.048 -0.025 0.000 1.111 44 H CB 0.394 30.141 29.762 -0.025 0.000 1.633 44 H HN 0.168 nan 8.280 nan 0.000 0.576 45 L N -0.119 121.138 121.223 0.057 0.000 4.291 45 L HA -0.309 4.032 4.340 0.001 0.000 0.413 45 L C 0.743 177.619 176.870 0.011 0.000 1.162 45 L CA -0.093 54.757 54.840 0.017 0.000 0.961 45 L CB -1.734 40.317 42.059 -0.014 0.000 2.095 45 L HN 0.218 nan 8.230 nan 0.000 0.838 46 V N -0.524 119.402 119.914 0.020 0.000 2.358 46 V HA -0.254 3.867 4.120 0.001 0.000 0.246 46 V C 2.500 178.576 176.094 -0.030 0.000 1.047 46 V CA 2.323 64.617 62.300 -0.010 0.000 1.035 46 V CB -0.269 31.541 31.823 -0.022 0.000 0.658 46 V HN 0.654 nan 8.190 nan 0.000 0.452 47 A N -0.295 122.486 122.820 -0.065 0.000 1.930 47 A HA -0.116 4.205 4.320 0.001 0.000 0.217 47 A C 2.349 179.959 177.584 0.044 0.000 1.175 47 A CA 1.770 53.720 52.037 -0.145 0.000 0.627 47 A CB -0.543 18.184 19.000 -0.455 0.000 0.815 47 A HN 0.332 nan 8.150 nan 0.000 0.443 48 V N -0.085 119.904 119.914 0.124 0.000 2.427 48 V HA -0.156 3.965 4.120 0.001 0.000 0.248 48 V C 2.765 178.883 176.094 0.039 0.000 1.051 48 V CA 1.879 64.271 62.300 0.153 0.000 1.048 48 V CB -1.323 30.525 31.823 0.042 0.000 0.666 48 V HN 0.599 nan 8.190 nan 0.000 0.456 49 G N -0.638 108.157 108.800 -0.009 0.000 2.408 49 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 49 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 49 G C 1.646 176.556 174.900 0.015 0.000 1.150 49 G CA 0.923 46.006 45.100 -0.028 0.000 0.776 49 G HN 0.473 nan 8.290 nan 0.000 0.542 50 K N -0.518 119.905 120.400 0.039 0.000 2.001 50 K HA 0.007 4.327 4.320 0.001 0.000 0.208 50 K C 2.382 179.109 176.600 0.212 0.000 1.048 50 K CA 0.930 57.263 56.287 0.076 0.000 0.932 50 K CB -0.300 32.244 32.500 0.072 0.000 0.715 50 K HN 0.203 nan 8.250 nan 0.000 0.437 51 L N 1.622 122.988 121.223 0.239 0.000 1.990 51 L HA -0.191 4.150 4.340 0.001 0.000 0.213 51 L C 1.901 178.882 176.870 0.185 0.000 1.072 51 L CA 1.706 56.702 54.840 0.261 0.000 0.755 51 L CB -0.606 41.610 42.059 0.263 0.000 0.889 51 L HN 0.244 nan 8.230 nan 0.000 0.432 52 L N -0.590 120.703 121.223 0.116 0.000 2.127 52 L HA -0.241 4.099 4.340 0.001 0.000 0.211 52 L C 2.257 179.186 176.870 0.098 0.000 1.089 52 L CA 1.286 56.185 54.840 0.098 0.000 0.757 52 L CB -0.851 41.252 42.059 0.074 0.000 0.899 52 L HN 0.338 nan 8.230 nan 0.000 0.434 53 D N -0.833 119.606 120.400 0.064 0.000 2.097 53 D HA -0.201 4.440 4.640 0.001 0.000 0.195 53 D C 2.086 178.383 176.300 -0.005 0.000 0.989 53 D CA 1.418 55.414 54.000 -0.007 0.000 0.827 53 D CB -0.277 40.463 40.800 -0.100 0.000 0.966 53 D HN 0.253 nan 8.370 nan 0.000 0.456 54 Y N 1.113 121.425 120.300 0.019 0.000 2.081 54 Y HA -0.151 4.400 4.550 0.001 0.000 0.280 54 Y C 2.545 178.461 175.900 0.026 0.000 1.163 54 Y CA 0.962 59.071 58.100 0.015 0.000 1.135 54 Y CB -0.636 37.828 38.460 0.008 0.000 0.970 54 Y HN -0.049 nan 8.280 nan 0.000 0.498 55 L N -0.479 120.865 121.223 0.203 0.000 2.191 55 L HA -0.216 4.125 4.340 0.001 0.000 0.212 55 L C 1.006 177.987 176.870 0.185 0.000 1.103 55 L CA 1.208 56.137 54.840 0.149 0.000 0.769 55 L CB -0.355 41.726 42.059 0.036 0.000 0.908 55 L HN 0.250 nan 8.230 nan 0.000 0.438 56 N N -0.405 118.384 118.700 0.149 0.000 2.275 56 N HA 0.005 4.746 4.740 0.001 0.000 0.236 56 N C 1.350 176.909 175.510 0.081 0.000 1.154 56 N CA 0.021 53.149 53.050 0.130 0.000 0.866 56 N CB 0.555 39.122 38.487 0.134 0.000 1.093 56 N HN 0.501 nan 8.380 nan 0.000 0.515 57 Q N -0.713 119.127 119.800 0.068 0.000 2.297 57 Q HA 0.005 4.345 4.340 0.001 0.000 0.204 57 Q C -0.126 175.893 176.000 0.032 0.000 0.962 57 Q CA 1.060 56.881 55.803 0.030 0.000 0.879 57 Q CB 0.221 28.965 28.738 0.010 0.000 0.947 57 Q HN 0.019 nan 8.270 nan 0.000 0.462 58 D N 0.165 120.593 120.400 0.047 0.000 2.455 58 D HA 0.067 4.707 4.640 0.001 0.000 0.228 58 D C -0.375 175.947 176.300 0.037 0.000 1.070 58 D CA 0.420 54.442 54.000 0.037 0.000 0.881 58 D CB 0.608 41.430 40.800 0.037 0.000 1.087 58 D HN 0.170 nan 8.370 nan 0.000 0.498 59 D N 0.311 120.741 120.400 0.050 0.000 2.575 59 D HA 0.127 4.768 4.640 0.001 0.000 0.250 59 D C -2.051 174.288 176.300 0.065 0.000 1.279 59 D CA -1.857 52.171 54.000 0.046 0.000 0.925 59 D CB 2.717 43.538 40.800 0.035 0.000 1.261 59 D HN -0.209 nan 8.370 nan 0.000 0.567 60 P HA -0.053 nan 4.420 nan 0.000 0.225 60 P C 0.287 177.661 177.300 0.123 0.000 1.148 60 P CA 0.666 63.813 63.100 0.079 0.000 0.779 60 P CB 0.483 32.218 31.700 0.059 0.000 0.780 61 N N -1.221 117.552 118.700 0.122 0.000 2.275 61 N HA 0.065 4.805 4.740 0.001 0.000 0.236 61 N C 0.891 176.408 175.510 0.011 0.000 1.154 61 N CA 0.134 53.283 53.050 0.166 0.000 0.866 61 N CB 0.059 38.639 38.487 0.155 0.000 1.093 61 N HN 0.038 nan 8.380 nan 0.000 0.515 62 T N -0.039 114.545 114.554 0.050 0.000 2.699 62 T HA -0.123 4.228 4.350 0.001 0.000 0.268 62 T C 0.088 174.673 174.700 -0.192 0.000 1.036 62 T CA 1.604 63.694 62.100 -0.017 0.000 1.147 62 T CB -0.079 68.879 68.868 0.151 0.000 0.862 62 T HN 0.250 nan 8.240 nan 0.000 0.446 63 Y N -0.461 119.845 120.300 0.010 0.000 2.492 63 Y HA 0.454 5.004 4.550 0.001 0.000 0.346 63 Y C 0.120 176.062 175.900 0.072 0.000 0.997 63 Y CA -1.213 56.868 58.100 -0.032 0.000 1.025 63 Y CB 1.599 40.088 38.460 0.050 0.000 1.263 63 Y HN 0.134 nan 8.280 nan 0.000 0.454 64 H N 1.170 120.029 119.070 -0.351 0.000 2.651 64 H HA 0.492 5.048 4.556 0.001 0.000 0.353 64 H C -1.377 173.795 175.328 -0.260 0.000 1.178 64 H CA -1.076 54.681 56.048 -0.484 0.000 1.224 64 H CB 2.495 31.687 29.762 -0.950 0.000 1.702 64 H HN 0.677 nan 8.280 nan 0.000 0.550 65 Y N -1.607 118.749 120.300 0.093 0.000 2.605 65 Y HA 0.638 5.188 4.550 0.001 0.000 0.343 65 Y C -1.645 174.487 175.900 0.386 0.000 1.036 65 Y CA -1.093 57.174 58.100 0.279 0.000 1.065 65 Y CB 0.933 39.508 38.460 0.190 0.000 1.288 65 Y HN 0.217 nan 8.280 nan 0.000 0.481 66 V N 3.165 123.426 119.914 0.578 0.000 2.525 66 V HA 0.644 4.765 4.120 0.001 0.000 0.299 66 V C -1.169 175.245 176.094 0.533 0.000 1.034 66 V CA -0.728 61.826 62.300 0.424 0.000 0.863 66 V CB 1.354 33.326 31.823 0.249 0.000 0.999 66 V HN 0.822 nan 8.190 nan 0.000 0.423 67 V N 4.699 124.890 119.914 0.462 0.000 2.841 67 V HA 0.770 4.891 4.120 0.001 0.000 0.310 67 V C 0.196 176.441 176.094 0.251 0.000 1.090 67 V CA -0.059 62.448 62.300 0.345 0.000 0.930 67 V CB 2.887 34.868 31.823 0.264 0.000 1.014 67 V HN 1.055 nan 8.190 nan 0.000 0.425 68 S N 4.808 120.631 115.700 0.205 0.000 2.681 68 S HA 0.576 5.046 4.470 0.001 0.000 0.270 68 S C -0.059 174.586 174.600 0.076 0.000 1.209 68 S CA -0.627 57.661 58.200 0.146 0.000 0.988 68 S CB 1.128 64.421 63.200 0.155 0.000 1.006 68 S HN 0.756 nan 8.310 nan 0.000 0.558 69 E N 1.192 121.423 120.200 0.052 0.000 2.410 69 E HA 0.280 4.631 4.350 0.001 0.000 0.255 69 E C -2.423 174.161 176.600 -0.028 0.000 1.194 69 E CA -1.872 54.534 56.400 0.010 0.000 0.955 69 E CB -0.532 29.175 29.700 0.010 0.000 0.988 69 E HN 0.441 nan 8.360 nan 0.000 0.461 70 P HA 0.132 nan 4.420 nan 0.000 0.271 70 P C -0.680 176.564 177.300 -0.094 0.000 1.220 70 P CA 0.321 63.363 63.100 -0.097 0.000 0.768 70 P CB 0.392 32.030 31.700 -0.103 0.000 0.848 71 L N 2.956 124.100 121.223 -0.132 0.000 2.342 71 L HA 0.942 5.283 4.340 0.001 0.000 0.271 71 L C 0.689 177.500 176.870 -0.098 0.000 1.008 71 L CA -0.468 54.313 54.840 -0.098 0.000 0.818 71 L CB 2.193 44.187 42.059 -0.109 0.000 1.296 71 L HN 0.514 nan 8.230 nan 0.000 0.427 72 G N 0.650 109.427 108.800 -0.038 0.000 2.404 72 G HA2 0.158 4.119 3.960 0.001 0.000 0.298 72 G HA3 0.158 4.119 3.960 0.001 0.000 0.298 72 G C -0.439 174.475 174.900 0.024 0.000 1.577 72 G CA -0.698 44.400 45.100 -0.004 0.000 0.847 72 G HN 0.568 nan 8.290 nan 0.000 0.598 73 R N -0.049 120.476 120.500 0.042 0.000 2.081 73 R HA -0.073 4.268 4.340 0.001 0.000 0.235 73 R C 1.514 177.834 176.300 0.032 0.000 1.131 73 R CA 2.406 58.528 56.100 0.037 0.000 0.960 73 R CB -0.154 30.165 30.300 0.031 0.000 0.856 73 R HN 0.746 nan 8.270 nan 0.000 0.436 74 N N -2.538 116.189 118.700 0.046 0.000 3.178 74 N HA 0.038 4.778 4.740 0.001 0.000 0.352 74 N C 0.563 176.102 175.510 0.048 0.000 1.423 74 N CA -0.120 52.957 53.050 0.045 0.000 0.698 74 N CB 0.334 38.850 38.487 0.049 0.000 1.400 74 N HN -0.102 nan 8.380 nan 0.000 0.586 75 S N -2.507 113.227 115.700 0.057 0.000 2.496 75 S HA -0.045 4.426 4.470 0.001 0.000 0.224 75 S C 0.296 174.932 174.600 0.061 0.000 0.996 75 S CA -0.156 58.070 58.200 0.045 0.000 0.927 75 S CB -0.790 62.434 63.200 0.040 0.000 0.774 75 S HN 0.557 nan 8.310 nan 0.000 0.524 76 Y N 3.449 123.740 120.300 -0.014 0.000 2.537 76 Y HA 0.428 4.978 4.550 0.001 0.000 0.339 76 Y C -0.034 175.851 175.900 -0.024 0.000 1.066 76 Y CA -0.259 57.832 58.100 -0.015 0.000 1.357 76 Y CB 0.156 38.608 38.460 -0.015 0.000 1.175 76 Y HN 0.060 nan 8.280 nan 0.000 0.525 77 K N 5.735 125.782 120.400 -0.589 0.000 2.375 77 K HA 0.491 4.811 4.320 0.001 0.000 0.249 77 K C -1.138 175.141 176.600 -0.535 0.000 0.942 77 K CA -0.989 55.038 56.287 -0.434 0.000 0.806 77 K CB 2.434 34.804 32.500 -0.217 0.000 1.227 77 K HN 0.643 nan 8.250 nan 0.000 0.430 78 E N 1.330 121.314 120.200 -0.360 0.000 2.383 78 E HA 0.377 4.728 4.350 0.001 0.000 0.275 78 E C -1.091 175.350 176.600 -0.265 0.000 0.918 78 E CA -0.955 55.276 56.400 -0.282 0.000 0.764 78 E CB 2.594 32.169 29.700 -0.209 0.000 1.252 78 E HN 0.307 nan 8.360 nan 0.000 0.449 79 R N 0.842 121.214 120.500 -0.214 0.000 2.720 79 R HA 0.466 4.806 4.340 0.001 0.000 0.272 79 R C -1.003 175.140 176.300 -0.262 0.000 0.991 79 R CA -0.815 55.166 56.100 -0.199 0.000 1.010 79 R CB 0.925 31.192 30.300 -0.056 0.000 1.141 79 R HN 0.404 nan 8.270 nan 0.000 0.494 80 Y N 1.049 121.355 120.300 0.009 0.000 2.323 80 Y HA 0.402 4.953 4.550 0.001 0.000 0.331 80 Y C -0.214 175.689 175.900 0.005 0.000 1.092 80 Y CA -0.919 57.158 58.100 -0.039 0.000 1.150 80 Y CB 1.153 39.596 38.460 -0.029 0.000 1.200 80 Y HN 0.273 nan 8.280 nan 0.000 0.472 81 L N 4.313 125.585 121.223 0.082 0.000 2.376 81 L HA 0.629 4.969 4.340 0.001 0.000 0.275 81 L C -1.933 174.975 176.870 0.062 0.000 0.987 81 L CA -0.774 54.134 54.840 0.114 0.000 0.828 81 L CB 0.535 42.600 42.059 0.012 0.000 1.249 81 L HN 0.392 nan 8.230 nan 0.000 0.409 82 F N 5.362 125.462 119.950 0.250 0.000 2.443 82 F HA 0.653 5.181 4.527 0.001 0.000 0.335 82 F C -0.354 175.688 175.800 0.404 0.000 1.104 82 F CA -0.456 57.729 58.000 0.309 0.000 1.013 82 F CB 1.667 40.884 39.000 0.362 0.000 1.136 82 F HN 0.237 nan 8.300 nan 0.000 0.470 83 L N 4.752 126.315 121.223 0.568 0.000 2.362 83 L HA 0.619 4.959 4.340 0.001 0.000 0.275 83 L C -1.116 176.179 176.870 0.707 0.000 0.998 83 L CA -0.868 54.294 54.840 0.536 0.000 0.820 83 L CB 1.694 43.919 42.059 0.276 0.000 1.270 83 L HN 0.559 nan 8.230 nan 0.000 0.415 84 F N -0.069 120.194 119.950 0.522 0.000 2.619 84 F HA 0.641 5.168 4.527 0.001 0.000 0.308 84 F C -0.745 175.091 175.800 0.061 0.000 1.097 84 F CA -1.275 56.906 58.000 0.302 0.000 0.953 84 F CB 1.342 40.511 39.000 0.281 0.000 1.287 84 F HN 0.228 nan 8.300 nan 0.000 0.446 85 R N 3.302 123.756 120.500 -0.077 0.000 2.210 85 R HA 0.270 4.611 4.340 0.001 0.000 0.338 85 R C -1.988 174.255 176.300 -0.096 0.000 1.062 85 R CA -1.599 54.283 56.100 -0.363 0.000 0.902 85 R CB 0.895 30.966 30.300 -0.381 0.000 1.050 85 R HN 0.478 nan 8.270 nan 0.000 0.461 86 P HA -0.131 nan 4.420 nan 0.000 0.234 86 P C 0.053 177.320 177.300 -0.056 0.000 1.167 86 P CA 0.942 63.959 63.100 -0.137 0.000 0.763 86 P CB 0.235 31.508 31.700 -0.713 0.000 0.835 87 N N -0.244 118.403 118.700 -0.088 0.000 2.463 87 N HA -0.043 4.698 4.740 0.001 0.000 0.181 87 N C 1.248 176.793 175.510 0.058 0.000 1.078 87 N CA 0.548 53.586 53.050 -0.020 0.000 0.902 87 N CB -0.191 38.270 38.487 -0.044 0.000 0.970 87 N HN 0.091 nan 8.380 nan 0.000 0.451 88 K N 0.730 121.161 120.400 0.053 0.000 2.190 88 K HA 0.154 4.475 4.320 0.001 0.000 0.202 88 K C 1.064 177.731 176.600 0.112 0.000 1.045 88 K CA 0.651 56.982 56.287 0.073 0.000 0.976 88 K CB 0.398 32.910 32.500 0.020 0.000 0.849 88 K HN 0.241 nan 8.250 nan 0.000 0.468 89 V N -1.900 118.098 119.914 0.140 0.000 3.130 89 V HA 0.641 4.761 4.120 0.001 0.000 0.310 89 V C -0.571 175.616 176.094 0.156 0.000 1.158 89 V CA -0.936 61.435 62.300 0.119 0.000 1.029 89 V CB 2.186 34.012 31.823 0.005 0.000 1.057 89 V HN -0.037 nan 8.190 nan 0.000 0.436 90 S N 0.678 116.414 115.700 0.060 0.000 2.513 90 S HA 0.696 5.166 4.470 0.001 0.000 0.299 90 S C -0.545 173.928 174.600 -0.211 0.000 1.087 90 S CA -0.547 57.656 58.200 0.005 0.000 1.012 90 S CB 1.843 65.046 63.200 0.005 0.000 1.044 90 S HN 0.802 nan 8.310 nan 0.000 0.485 91 V N 4.720 124.399 119.914 -0.392 0.000 2.470 91 V HA 0.162 4.282 4.120 0.001 0.000 0.276 91 V C 0.898 176.768 176.094 -0.373 0.000 1.040 91 V CA 0.194 62.141 62.300 -0.589 0.000 1.008 91 V CB 0.439 31.886 31.823 -0.626 0.000 0.990 91 V HN 0.835 nan 8.190 nan 0.000 0.477 92 L N 2.704 123.663 121.223 -0.441 0.000 2.253 92 L HA 0.349 4.690 4.340 0.001 0.000 0.205 92 L C 0.510 177.173 176.870 -0.345 0.000 1.078 92 L CA 0.727 55.355 54.840 -0.352 0.000 0.805 92 L CB 0.201 42.024 42.059 -0.393 0.000 0.963 92 L HN 0.640 nan 8.230 nan 0.000 0.459 93 D N -1.165 118.979 120.400 -0.427 0.000 2.683 93 D HA 0.336 4.976 4.640 0.001 0.000 0.246 93 D C -1.151 175.072 176.300 -0.128 0.000 1.238 93 D CA -0.078 53.775 54.000 -0.244 0.000 0.759 93 D CB 1.997 42.634 40.800 -0.272 0.000 1.349 93 D HN -0.001 nan 8.370 nan 0.000 0.426 94 T N -1.053 113.578 114.554 0.129 0.000 2.868 94 T HA 0.809 5.160 4.350 0.001 0.000 0.306 94 T C -1.191 173.710 174.700 0.335 0.000 1.224 94 T CA -0.759 61.437 62.100 0.160 0.000 1.012 94 T CB 1.565 70.410 68.868 -0.038 0.000 1.221 94 T HN 0.591 nan 8.240 nan 0.000 0.499 95 Y N -1.010 119.344 120.300 0.091 0.000 2.641 95 Y HA 0.760 5.310 4.550 0.001 0.000 0.333 95 Y C -1.383 174.526 175.900 0.016 0.000 1.174 95 Y CA -1.301 56.814 58.100 0.024 0.000 1.057 95 Y CB 1.329 39.764 38.460 -0.042 0.000 1.322 95 Y HN 0.814 nan 8.280 nan 0.000 0.457 96 Q N 1.779 121.646 119.800 0.112 0.000 2.271 96 Q HA 0.347 4.687 4.340 0.001 0.000 0.258 96 Q C -1.554 174.550 176.000 0.172 0.000 0.936 96 Q CA -0.880 54.956 55.803 0.055 0.000 0.909 96 Q CB 1.069 29.865 28.738 0.097 0.000 1.253 96 Q HN 0.681 nan 8.270 nan 0.000 0.440 97 Y N 2.765 123.048 120.300 -0.028 0.000 2.620 97 Y HA -0.033 4.518 4.550 0.001 0.000 0.330 97 Y C 0.167 176.121 175.900 0.091 0.000 1.186 97 Y CA 1.031 59.169 58.100 0.063 0.000 1.467 97 Y CB 0.784 39.199 38.460 -0.075 0.000 1.262 97 Y HN 0.821 nan 8.280 nan 0.000 0.550 98 D N 1.744 121.766 120.400 -0.630 0.000 2.514 98 D HA -0.010 4.631 4.640 0.001 0.000 0.249 98 D C 0.378 176.375 176.300 -0.506 0.000 1.036 98 D CA 1.053 54.802 54.000 -0.419 0.000 0.911 98 D CB 0.190 40.833 40.800 -0.260 0.000 1.145 98 D HN 0.757 nan 8.370 nan 0.000 0.495 99 D N -0.513 119.393 120.400 -0.824 0.000 2.911 99 D HA -0.176 4.465 4.640 0.001 0.000 0.227 99 D C 0.900 177.092 176.300 -0.179 0.000 1.164 99 D CA 1.553 55.334 54.000 -0.365 0.000 0.782 99 D CB -1.266 39.454 40.800 -0.133 0.000 1.094 99 D HN 0.495 nan 8.370 nan 0.000 0.425 100 G N -1.201 107.483 108.800 -0.195 0.000 2.143 100 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 100 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 100 G C 0.674 175.523 174.900 -0.085 0.000 0.991 100 G CA 0.888 45.916 45.100 -0.120 0.000 0.689 100 G HN 1.533 nan 8.290 nan 0.000 0.522 101 C N -2.823 116.425 119.300 -0.086 0.000 3.321 101 C HA 0.753 5.213 4.460 0.001 0.000 0.329 101 C C 1.366 176.327 174.990 -0.049 0.000 1.394 101 C CA 0.228 59.213 59.018 -0.055 0.000 1.291 101 C CB 1.033 28.750 27.740 -0.037 0.000 1.606 101 C HN 0.322 nan 8.230 nan 0.000 0.463 102 E N 0.978 121.159 120.200 -0.031 0.000 2.085 102 E HA -0.157 4.193 4.350 0.001 0.000 0.194 102 E C 1.546 178.138 176.600 -0.013 0.000 0.994 102 E CA 2.066 58.454 56.400 -0.021 0.000 0.801 102 E CB -0.014 29.679 29.700 -0.013 0.000 0.743 102 E HN 0.874 nan 8.360 nan 0.000 0.453 103 S N -1.427 114.268 115.700 -0.009 0.000 2.819 103 S HA 0.125 4.596 4.470 0.001 0.000 0.249 103 S C 1.451 176.058 174.600 0.011 0.000 1.030 103 S CA -0.543 57.660 58.200 0.006 0.000 1.052 103 S CB -0.122 63.083 63.200 0.007 0.000 1.017 103 S HN 0.167 nan 8.310 nan 0.000 0.576 104 C N 1.977 121.273 119.300 -0.006 0.000 2.419 104 C HA 0.104 4.564 4.460 0.001 0.000 0.283 104 C C 2.875 177.884 174.990 0.032 0.000 1.373 104 C CA 1.005 60.022 59.018 -0.002 0.000 1.781 104 C CB -1.550 26.170 27.740 -0.034 0.000 1.886 104 C HN 0.812 nan 8.230 nan 0.000 0.520 105 G N 0.743 109.563 108.800 0.033 0.000 2.440 105 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 105 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 105 G C 1.374 176.425 174.900 0.251 0.000 1.154 105 G CA 1.047 46.246 45.100 0.166 0.000 0.767 105 G HN 0.708 nan 8.290 nan 0.000 0.552 106 N N 0.484 119.272 118.700 0.147 0.000 2.443 106 N HA -0.060 4.681 4.740 0.001 0.000 0.184 106 N C 1.335 176.896 175.510 0.085 0.000 1.037 106 N CA 0.632 53.756 53.050 0.123 0.000 0.896 106 N CB -0.003 38.528 38.487 0.073 0.000 0.959 106 N HN 0.179 nan 8.380 nan 0.000 0.442 107 D N -0.509 119.934 120.400 0.072 0.000 2.182 107 D HA -0.109 4.532 4.640 0.001 0.000 0.201 107 D C 1.665 177.961 176.300 -0.006 0.000 0.986 107 D CA 1.259 55.279 54.000 0.032 0.000 0.847 107 D CB -0.107 40.710 40.800 0.028 0.000 0.942 107 D HN 0.327 nan 8.370 nan 0.000 0.467 108 S N -1.927 113.773 115.700 0.001 0.000 2.578 108 S HA 0.258 4.728 4.470 0.001 0.000 0.228 108 S C 0.205 174.503 174.600 -0.502 0.000 1.022 108 S CA -0.592 57.452 58.200 -0.260 0.000 0.967 108 S CB 0.514 63.501 63.200 -0.355 0.000 0.914 108 S HN 0.030 nan 8.310 nan 0.000 0.515 109 F N 0.598 120.581 119.950 0.056 0.000 2.588 109 F HA 0.529 5.056 4.527 0.001 0.000 0.314 109 F C 1.233 177.053 175.800 0.033 0.000 1.134 109 F CA -0.935 57.088 58.000 0.038 0.000 0.961 109 F CB 2.014 41.060 39.000 0.077 0.000 1.239 109 F HN -0.021 nan 8.300 nan 0.000 0.448 110 S N 2.020 117.834 115.700 0.190 0.000 2.356 110 S HA 0.000 4.471 4.470 0.001 0.000 0.223 110 S C 0.868 175.532 174.600 0.107 0.000 1.032 110 S CA 1.234 59.495 58.200 0.102 0.000 1.005 110 S CB 0.024 63.245 63.200 0.035 0.000 0.867 110 S HN 0.570 nan 8.310 nan 0.000 0.449 111 R N 2.070 122.645 120.500 0.125 0.000 2.423 111 R HA 0.312 4.653 4.340 0.001 0.000 0.293 111 R C -1.204 175.212 176.300 0.194 0.000 1.196 111 R CA -0.281 55.871 56.100 0.088 0.000 1.262 111 R CB 0.969 31.241 30.300 -0.047 0.000 1.116 111 R HN 0.317 nan 8.270 nan 0.000 0.566 112 E N 3.365 123.667 120.200 0.170 0.000 2.820 112 E HA -0.073 4.278 4.350 0.001 0.000 0.251 112 E C -2.205 174.448 176.600 0.089 0.000 0.944 112 E CA -0.685 55.787 56.400 0.119 0.000 0.955 112 E CB -0.078 29.720 29.700 0.164 0.000 0.904 112 E HN 0.201 nan 8.360 nan 0.000 0.513 113 P HA -0.045 nan 4.420 nan 0.000 0.264 113 P C -0.966 176.252 177.300 -0.136 0.000 1.183 113 P CA 0.297 63.226 63.100 -0.285 0.000 0.763 113 P CB 0.711 32.091 31.700 -0.534 0.000 0.807 114 A N 3.404 126.142 122.820 -0.135 0.000 2.331 114 A HA 0.532 4.853 4.320 0.001 0.000 0.283 114 A C -0.516 177.003 177.584 -0.107 0.000 1.142 114 A CA -0.306 51.727 52.037 -0.006 0.000 0.812 114 A CB 0.386 19.544 19.000 0.263 0.000 1.074 114 A HN 0.365 nan 8.150 nan 0.000 0.497 115 V N 3.101 122.851 119.914 -0.274 0.000 2.577 115 V HA 0.485 4.605 4.120 0.001 0.000 0.303 115 V C -0.652 175.313 176.094 -0.214 0.000 1.042 115 V CA -0.468 61.631 62.300 -0.335 0.000 0.872 115 V CB 1.618 32.951 31.823 -0.816 0.000 0.998 115 V HN 0.665 nan 8.190 nan 0.000 0.423 116 V N 4.343 124.115 119.914 -0.237 0.000 2.531 116 V HA 0.470 4.591 4.120 0.001 0.000 0.301 116 V C -0.136 175.650 176.094 -0.514 0.000 1.034 116 V CA -0.944 61.046 62.300 -0.517 0.000 0.865 116 V CB 2.007 33.122 31.823 -1.180 0.000 0.995 116 V HN 0.845 nan 8.190 nan 0.000 0.424 117 K N 3.951 123.968 120.400 -0.638 0.000 2.227 117 K HA 0.586 4.907 4.320 0.001 0.000 0.280 117 K C -1.496 174.567 176.600 -0.895 0.000 1.041 117 K CA -0.296 55.527 56.287 -0.773 0.000 0.905 117 K CB 0.652 32.417 32.500 -1.226 0.000 1.068 117 K HN 0.465 nan 8.250 nan 0.000 0.470 118 F N 1.103 120.657 119.950 -0.661 0.000 2.507 118 F HA 0.279 4.807 4.527 0.001 0.000 0.327 118 F C 0.635 176.118 175.800 -0.528 0.000 1.068 118 F CA -0.579 57.016 58.000 -0.675 0.000 0.965 118 F CB 2.055 40.502 39.000 -0.922 0.000 1.192 118 F HN 0.363 nan 8.300 nan 0.000 0.476 119 S N 1.307 116.919 115.700 -0.148 0.000 2.475 119 S HA 0.613 5.083 4.470 0.001 0.000 0.298 119 S C -0.705 173.906 174.600 0.018 0.000 1.119 119 S CA -0.319 57.838 58.200 -0.072 0.000 1.085 119 S CB 1.076 64.235 63.200 -0.069 0.000 1.028 119 S HN 0.603 nan 8.310 nan 0.000 0.489 120 S N 3.194 118.942 115.700 0.080 0.000 2.571 120 S HA 0.250 4.720 4.470 0.001 0.000 0.238 120 S C 0.371 175.031 174.600 0.101 0.000 1.153 120 S CA -0.722 57.548 58.200 0.117 0.000 1.141 120 S CB 0.166 63.507 63.200 0.235 0.000 1.133 120 S HN 0.941 nan 8.310 nan 0.000 0.464 121 H N 2.668 121.761 119.070 0.038 0.000 2.548 121 H HA 0.129 4.685 4.556 0.001 0.000 0.268 121 H C 1.309 176.652 175.328 0.024 0.000 0.975 121 H CA 1.077 57.140 56.048 0.026 0.000 1.195 121 H CB -0.072 29.698 29.762 0.013 0.000 1.397 121 H HN 0.551 nan 8.280 nan 0.000 0.572 122 S N 0.482 115.804 115.700 -0.629 0.000 2.548 122 S HA 0.048 4.518 4.470 0.001 0.000 0.215 122 S C 1.006 175.492 174.600 -0.190 0.000 0.976 122 S CA 0.084 57.984 58.200 -0.500 0.000 0.908 122 S CB -0.242 62.644 63.200 -0.523 0.000 0.781 122 S HN 0.572 nan 8.310 nan 0.000 0.519 123 T N -0.759 113.728 114.554 -0.110 0.000 2.949 123 T HA 0.527 4.877 4.350 0.001 0.000 0.287 123 T C 0.488 175.173 174.700 -0.025 0.000 1.034 123 T CA -1.004 61.061 62.100 -0.059 0.000 1.018 123 T CB 1.587 70.426 68.868 -0.049 0.000 1.135 123 T HN 0.032 nan 8.240 nan 0.000 0.532 124 K N 0.148 120.531 120.400 -0.028 0.000 2.097 124 K HA 0.078 4.398 4.320 0.001 0.000 0.205 124 K C 0.722 177.328 176.600 0.010 0.000 1.050 124 K CA 0.749 57.031 56.287 -0.010 0.000 0.938 124 K CB -0.553 31.937 32.500 -0.017 0.000 0.718 124 K HN 0.555 nan 8.250 nan 0.000 0.442 125 V N 2.002 121.919 119.914 0.004 0.000 2.521 125 V HA 0.044 4.165 4.120 0.001 0.000 0.286 125 V C 0.886 177.059 176.094 0.132 0.000 1.034 125 V CA -0.225 62.112 62.300 0.061 0.000 1.045 125 V CB 0.962 32.806 31.823 0.035 0.000 0.974 125 V HN 0.093 nan 8.190 nan 0.000 0.480 126 K N 2.420 122.896 120.400 0.128 0.000 2.202 126 K HA 0.255 4.575 4.320 0.001 0.000 0.201 126 K C 0.486 177.160 176.600 0.123 0.000 1.051 126 K CA 0.784 57.141 56.287 0.116 0.000 0.977 126 K CB 0.407 32.949 32.500 0.070 0.000 0.792 126 K HN 0.846 nan 8.250 nan 0.000 0.469 127 E N 0.261 120.538 120.200 0.128 0.000 2.234 127 E HA 0.427 4.777 4.350 0.001 0.000 0.266 127 E C -0.945 175.777 176.600 0.203 0.000 0.877 127 E CA -0.757 55.680 56.400 0.062 0.000 0.758 127 E CB 1.749 31.427 29.700 -0.037 0.000 1.170 127 E HN -0.043 nan 8.360 nan 0.000 0.415 128 F N -0.061 119.921 119.950 0.053 0.000 2.685 128 F HA 0.876 5.403 4.527 0.001 0.000 0.315 128 F C -1.400 174.487 175.800 0.146 0.000 1.126 128 F CA -1.281 56.778 58.000 0.098 0.000 0.950 128 F CB 0.948 40.005 39.000 0.095 0.000 1.360 128 F HN 0.430 nan 8.300 nan 0.000 0.469 129 A N 1.495 124.516 122.820 0.334 0.000 2.356 129 A HA 0.885 5.206 4.320 0.001 0.000 0.323 129 A C -1.284 176.526 177.584 0.377 0.000 1.119 129 A CA -0.905 51.289 52.037 0.263 0.000 0.790 129 A CB 1.182 20.421 19.000 0.397 0.000 1.273 129 A HN 0.771 nan 8.150 nan 0.000 0.452 130 I N 1.366 122.113 120.570 0.295 0.000 2.465 130 I HA 0.417 4.588 4.170 0.001 0.000 0.291 130 I C -0.962 175.286 176.117 0.218 0.000 1.014 130 I CA -0.924 60.575 61.300 0.332 0.000 1.093 130 I CB 2.141 40.432 38.000 0.485 0.000 1.267 130 I HN 0.295 nan 8.210 nan 0.000 0.431 131 V N 5.071 125.090 119.914 0.175 0.000 2.417 131 V HA 0.597 4.718 4.120 0.001 0.000 0.291 131 V C 0.312 176.429 176.094 0.039 0.000 1.024 131 V CA -0.569 61.759 62.300 0.047 0.000 0.861 131 V CB 1.528 33.344 31.823 -0.012 0.000 0.985 131 V HN 0.826 nan 8.190 nan 0.000 0.436 132 A N 5.422 128.187 122.820 -0.092 0.000 2.290 132 A HA 0.873 5.194 4.320 0.001 0.000 0.310 132 A C -0.955 176.353 177.584 -0.461 0.000 1.202 132 A CA -0.388 51.456 52.037 -0.323 0.000 0.837 132 A CB 0.921 19.511 19.000 -0.684 0.000 1.139 132 A HN 0.880 nan 8.150 nan 0.000 0.509 133 L N 2.503 123.650 121.223 -0.127 0.000 2.470 133 L HA 0.386 4.726 4.340 0.001 0.000 0.268 133 L C -0.687 176.381 176.870 0.330 0.000 0.964 133 L CA -0.150 54.690 54.840 0.000 0.000 0.839 133 L CB 1.784 43.803 42.059 -0.067 0.000 1.276 133 L HN 0.820 nan 8.230 nan 0.000 0.403 134 H N 3.768 123.053 119.070 0.358 0.000 2.661 134 H HA 0.545 5.101 4.556 0.001 0.000 0.290 134 H C -0.580 174.868 175.328 0.200 0.000 1.082 134 H CA -0.376 55.836 56.048 0.274 0.000 1.234 134 H CB 1.063 30.968 29.762 0.239 0.000 1.387 134 H HN 0.824 nan 8.280 nan 0.000 0.476 135 S N 3.544 119.342 115.700 0.164 0.000 2.614 135 S HA 0.437 4.908 4.470 0.001 0.000 0.265 135 S C 0.447 174.923 174.600 -0.205 0.000 1.303 135 S CA -0.693 57.512 58.200 0.007 0.000 1.000 135 S CB 1.515 64.743 63.200 0.047 0.000 0.935 135 S HN 0.721 nan 8.310 nan 0.000 0.551 136 A N 2.536 125.259 122.820 -0.161 0.000 2.396 136 A HA 0.492 4.813 4.320 0.001 0.000 0.279 136 A C -1.352 176.086 177.584 -0.244 0.000 1.165 136 A CA -1.610 50.304 52.037 -0.205 0.000 0.824 136 A CB -0.492 18.432 19.000 -0.125 0.000 1.100 136 A HN 0.702 nan 8.150 nan 0.000 0.516 137 P HA -0.241 nan 4.420 nan 0.000 0.216 137 P C 1.598 178.626 177.300 -0.453 0.000 1.154 137 P CA 2.302 64.956 63.100 -0.743 0.000 0.865 137 P CB 0.113 31.164 31.700 -1.080 0.000 0.789 138 S N -2.927 112.634 115.700 -0.232 0.000 2.522 138 S HA -0.009 4.462 4.470 0.001 0.000 0.227 138 S C 1.186 175.754 174.600 -0.053 0.000 0.986 138 S CA 0.678 58.843 58.200 -0.060 0.000 0.929 138 S CB -0.490 62.687 63.200 -0.039 0.000 0.769 138 S HN 0.024 nan 8.310 nan 0.000 0.529 139 D N 0.652 120.997 120.400 -0.091 0.000 2.593 139 D HA 0.537 5.178 4.640 0.001 0.000 0.241 139 D C 1.441 177.689 176.300 -0.087 0.000 1.257 139 D CA 0.226 54.177 54.000 -0.082 0.000 0.828 139 D CB 0.830 41.577 40.800 -0.088 0.000 1.049 139 D HN 0.374 nan 8.370 nan 0.000 0.490 140 A N -0.149 122.626 122.820 -0.074 0.000 1.883 140 A HA -0.164 4.157 4.320 0.001 0.000 0.217 140 A C 2.290 179.828 177.584 -0.076 0.000 1.186 140 A CA 1.300 53.305 52.037 -0.054 0.000 0.624 140 A CB -0.502 18.497 19.000 -0.002 0.000 0.822 140 A HN 0.188 nan 8.150 nan 0.000 0.444 141 V N -0.108 119.746 119.914 -0.100 0.000 2.255 141 V HA -0.275 3.845 4.120 0.001 0.000 0.247 141 V C 3.076 179.096 176.094 -0.125 0.000 1.051 141 V CA 2.131 64.344 62.300 -0.145 0.000 1.018 141 V CB -1.423 30.307 31.823 -0.154 0.000 0.641 141 V HN 0.637 nan 8.190 nan 0.000 0.445 142 A N -0.375 122.372 122.820 -0.122 0.000 1.883 142 A HA -0.255 4.066 4.320 0.001 0.000 0.217 142 A C 2.192 179.654 177.584 -0.203 0.000 1.186 142 A CA 2.009 53.959 52.037 -0.144 0.000 0.624 142 A CB -0.516 18.399 19.000 -0.141 0.000 0.822 142 A HN 0.647 nan 8.150 nan 0.000 0.444 143 E N -0.347 119.729 120.200 -0.207 0.000 2.077 143 E HA -0.153 4.197 4.350 0.001 0.000 0.193 143 E C 1.962 178.494 176.600 -0.114 0.000 0.989 143 E CA 1.301 57.549 56.400 -0.253 0.000 0.800 143 E CB -0.340 29.308 29.700 -0.086 0.000 0.746 143 E HN 0.723 nan 8.360 nan 0.000 0.452 144 I N 1.566 122.070 120.570 -0.110 0.000 2.226 144 I HA -0.267 3.904 4.170 0.001 0.000 0.245 144 I C 2.407 178.499 176.117 -0.042 0.000 1.100 144 I CA 1.011 62.238 61.300 -0.122 0.000 1.374 144 I CB -0.389 37.608 38.000 -0.005 0.000 1.057 144 I HN 0.084 nan 8.210 nan 0.000 0.413 145 N N 0.931 119.604 118.700 -0.045 0.000 2.104 145 N HA -0.185 4.555 4.740 0.001 0.000 0.190 145 N C 1.821 177.335 175.510 0.006 0.000 1.024 145 N CA 1.926 54.965 53.050 -0.019 0.000 0.853 145 N CB -0.074 38.381 38.487 -0.053 0.000 1.008 145 N HN 0.151 nan 8.380 nan 0.000 0.424 146 S N -0.001 115.650 115.700 -0.083 0.000 2.447 146 S HA 0.017 4.487 4.470 0.001 0.000 0.233 146 S C 1.831 176.496 174.600 0.108 0.000 1.006 146 S CA 0.356 58.509 58.200 -0.078 0.000 0.957 146 S CB -0.246 62.676 63.200 -0.462 0.000 0.773 146 S HN 0.341 nan 8.310 nan 0.000 0.507 147 L N 0.081 121.383 121.223 0.131 0.000 2.189 147 L HA -0.191 4.149 4.340 0.001 0.000 0.214 147 L C 2.244 179.134 176.870 0.033 0.000 1.097 147 L CA 1.382 56.248 54.840 0.044 0.000 0.764 147 L CB -0.543 41.439 42.059 -0.128 0.000 0.900 147 L HN 0.359 nan 8.230 nan 0.000 0.436 148 Y N 1.164 121.440 120.300 -0.039 0.000 2.128 148 Y HA -0.330 4.220 4.550 0.001 0.000 0.284 148 Y C 2.362 178.357 175.900 0.158 0.000 1.154 148 Y CA 1.972 60.100 58.100 0.047 0.000 1.149 148 Y CB -0.138 38.358 38.460 0.059 0.000 0.976 148 Y HN 0.252 nan 8.280 nan 0.000 0.505 149 D N -0.756 119.751 120.400 0.179 0.000 2.144 149 D HA -0.153 4.488 4.640 0.001 0.000 0.200 149 D C 2.401 178.719 176.300 0.029 0.000 0.978 149 D CA 1.501 55.574 54.000 0.121 0.000 0.833 149 D CB -0.325 40.584 40.800 0.181 0.000 0.961 149 D HN 0.320 nan 8.370 nan 0.000 0.470 150 V N 0.965 120.804 119.914 -0.125 0.000 2.287 150 V HA -0.296 3.824 4.120 0.001 0.000 0.248 150 V C 2.284 178.351 176.094 -0.044 0.000 1.053 150 V CA 1.555 63.688 62.300 -0.279 0.000 1.027 150 V CB -0.806 30.715 31.823 -0.503 0.000 0.646 150 V HN 0.178 nan 8.190 nan 0.000 0.447 151 Y N 0.326 120.564 120.300 -0.104 0.000 2.181 151 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 151 Y C 2.197 178.061 175.900 -0.060 0.000 1.146 151 Y CA 1.563 59.645 58.100 -0.031 0.000 1.164 151 Y CB -0.264 38.245 38.460 0.081 0.000 0.982 151 Y HN 0.127 nan 8.280 nan 0.000 0.515 152 L N 0.681 121.849 121.223 -0.093 0.000 2.042 152 L HA -0.223 4.117 4.340 0.001 0.000 0.210 152 L C 2.151 178.944 176.870 -0.128 0.000 1.076 152 L CA 2.302 57.054 54.840 -0.145 0.000 0.749 152 L CB -1.264 40.752 42.059 -0.070 0.000 0.893 152 L HN 0.349 nan 8.230 nan 0.000 0.432 153 D N -1.198 119.179 120.400 -0.038 0.000 2.144 153 D HA -0.144 4.496 4.640 0.001 0.000 0.200 153 D C 2.163 178.379 176.300 -0.140 0.000 0.978 153 D CA 0.924 54.915 54.000 -0.015 0.000 0.833 153 D CB 0.202 41.139 40.800 0.228 0.000 0.961 153 D HN 0.077 nan 8.370 nan 0.000 0.470 154 V N 0.394 120.223 119.914 -0.143 0.000 2.287 154 V HA -0.270 3.851 4.120 0.001 0.000 0.248 154 V C 2.570 178.525 176.094 -0.233 0.000 1.053 154 V CA 1.815 63.987 62.300 -0.215 0.000 1.027 154 V CB -0.700 31.045 31.823 -0.130 0.000 0.646 154 V HN 0.318 nan 8.190 nan 0.000 0.447 155 Q N -0.537 119.074 119.800 -0.315 0.000 2.045 155 Q HA -0.338 4.002 4.340 0.001 0.000 0.206 155 Q C 2.414 178.260 176.000 -0.258 0.000 0.991 155 Q CA 2.438 58.072 55.803 -0.280 0.000 0.851 155 Q CB -0.180 28.354 28.738 -0.341 0.000 0.911 155 Q HN 0.690 nan 8.270 nan 0.000 0.418 156 Q N 0.566 120.210 119.800 -0.260 0.000 2.050 156 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 156 Q C 1.824 177.577 176.000 -0.411 0.000 0.980 156 Q CA 1.454 57.078 55.803 -0.299 0.000 0.840 156 Q CB 0.185 28.809 28.738 -0.191 0.000 0.898 156 Q HN 0.155 nan 8.270 nan 0.000 0.424 157 K N -1.044 119.138 120.400 -0.364 0.000 2.002 157 K HA -0.139 4.181 4.320 0.001 0.000 0.209 157 K C 1.148 177.659 176.600 -0.149 0.000 1.048 157 K CA 1.293 57.350 56.287 -0.384 0.000 0.930 157 K CB 0.018 32.089 32.500 -0.716 0.000 0.714 157 K HN 0.344 nan 8.250 nan 0.000 0.438 158 W N 0.166 121.357 121.300 -0.181 0.000 3.008 158 W HA 0.176 4.836 4.660 0.001 0.000 0.355 158 W C -0.401 176.141 176.519 0.040 0.000 1.095 158 W CA -0.098 57.219 57.345 -0.048 0.000 1.738 158 W CB -0.218 29.234 29.460 -0.013 0.000 1.091 158 W HN 0.238 nan 8.180 nan 0.000 0.574 159 H N -0.375 118.782 119.070 0.146 0.000 2.692 159 H HA -0.212 4.345 4.556 0.001 0.000 0.316 159 H C -0.525 174.847 175.328 0.074 0.000 1.176 159 H CA 1.032 57.122 56.048 0.070 0.000 1.142 159 H CB -1.719 28.075 29.762 0.054 0.000 1.475 159 H HN 0.080 nan 8.280 nan 0.000 0.423 160 L N 0.646 121.955 121.223 0.143 0.000 2.385 160 L HA 0.287 4.628 4.340 0.001 0.000 0.273 160 L C 0.657 177.560 176.870 0.055 0.000 0.990 160 L CA -0.191 54.731 54.840 0.137 0.000 0.821 160 L CB 1.481 43.671 42.059 0.218 0.000 1.279 160 L HN 0.108 nan 8.230 nan 0.000 0.412 161 N N 1.533 120.289 118.700 0.093 0.000 2.388 161 N HA 0.101 4.841 4.740 0.001 0.000 0.176 161 N C -0.793 174.865 175.510 0.246 0.000 1.062 161 N CA -0.035 53.095 53.050 0.132 0.000 0.895 161 N CB 0.481 39.047 38.487 0.132 0.000 1.018 161 N HN 0.617 nan 8.380 nan 0.000 0.456 162 D N 1.925 122.452 120.400 0.212 0.000 2.422 162 D HA 0.153 4.794 4.640 0.001 0.000 0.227 162 D C -0.757 175.734 176.300 0.319 0.000 1.190 162 D CA 0.376 54.517 54.000 0.235 0.000 0.905 162 D CB 1.467 42.390 40.800 0.205 0.000 1.034 162 D HN -0.137 nan 8.370 nan 0.000 0.507 163 V N 3.340 123.463 119.914 0.348 0.000 2.668 163 V HA 0.287 4.408 4.120 0.001 0.000 0.304 163 V C -0.118 176.160 176.094 0.306 0.000 1.071 163 V CA -0.848 61.685 62.300 0.389 0.000 0.894 163 V CB 2.483 34.615 31.823 0.514 0.000 1.008 163 V HN 0.433 nan 8.190 nan 0.000 0.425 164 M N 5.779 125.547 119.600 0.279 0.000 2.238 164 M HA 0.753 5.233 4.480 0.001 0.000 0.350 164 M C -2.061 174.342 176.300 0.172 0.000 1.138 164 M CA -0.492 54.913 55.300 0.174 0.000 1.040 164 M CB 1.330 34.013 32.600 0.140 0.000 1.639 164 M HN 0.570 nan 8.290 nan 0.000 0.451 165 L N 7.116 128.403 121.223 0.108 0.000 2.356 165 L HA 0.687 5.028 4.340 0.001 0.000 0.277 165 L C -0.517 176.439 176.870 0.143 0.000 0.996 165 L CA -0.218 54.710 54.840 0.146 0.000 0.822 165 L CB 1.889 44.020 42.059 0.120 0.000 1.256 165 L HN 0.857 nan 8.230 nan 0.000 0.413 166 M N 1.501 121.192 119.600 0.152 0.000 2.578 166 M HA 1.005 5.485 4.480 0.001 0.000 0.276 166 M C -0.351 175.931 176.300 -0.029 0.000 1.245 166 M CA -0.379 54.862 55.300 -0.099 0.000 0.871 166 M CB 2.626 35.166 32.600 -0.099 0.000 1.722 166 M HN 0.611 nan 8.290 nan 0.000 0.473 167 G N 1.010 109.640 108.800 -0.284 0.000 2.340 167 G HA2 0.095 4.056 3.960 0.001 0.000 0.282 167 G HA3 0.095 4.056 3.960 0.001 0.000 0.282 167 G C -2.228 172.613 174.900 -0.099 0.000 1.312 167 G CA -0.438 44.619 45.100 -0.070 0.000 0.942 167 G HN 0.966 nan 8.290 nan 0.000 0.495 168 D N 0.326 120.780 120.400 0.090 0.000 2.435 168 D HA 0.434 5.074 4.640 0.001 0.000 0.230 168 D C 0.745 177.298 176.300 0.422 0.000 1.215 168 D CA -0.623 53.462 54.000 0.141 0.000 0.947 168 D CB -0.278 40.459 40.800 -0.104 0.000 1.048 168 D HN 0.162 nan 8.370 nan 0.000 0.512 169 F N 2.096 122.167 119.950 0.202 0.000 2.811 169 F HA 0.110 4.637 4.527 0.001 0.000 0.301 169 F C 1.264 177.170 175.800 0.177 0.000 1.151 169 F CA -0.343 57.778 58.000 0.202 0.000 1.412 169 F CB -0.968 38.191 39.000 0.266 0.000 1.113 169 F HN 0.447 nan 8.300 nan 0.000 0.579 170 N N 0.272 119.159 118.700 0.313 0.000 2.701 170 N HA -0.225 4.515 4.740 0.001 0.000 0.250 170 N C 0.581 176.342 175.510 0.418 0.000 1.046 170 N CA 0.776 53.877 53.050 0.086 0.000 0.733 170 N CB -0.910 37.454 38.487 -0.204 0.000 0.973 170 N HN 0.255 nan 8.380 nan 0.000 0.541 171 A N 0.177 123.362 122.820 0.609 0.000 3.033 171 A HA 0.305 4.626 4.320 0.001 0.000 0.250 171 A C 0.354 178.311 177.584 0.622 0.000 1.633 171 A CA 0.186 52.583 52.037 0.601 0.000 1.290 171 A CB 0.220 19.724 19.000 0.841 0.000 1.048 171 A HN 0.370 nan 8.150 nan 0.000 0.648 172 D N -2.133 118.603 120.400 0.559 0.000 2.769 172 D HA 0.384 5.025 4.640 0.001 0.000 0.309 172 D C 0.392 176.882 176.300 0.315 0.000 1.315 172 D CA 0.497 54.733 54.000 0.394 0.000 0.780 172 D CB 0.321 41.262 40.800 0.236 0.000 1.312 172 D HN 0.335 nan 8.370 nan 0.000 0.437 173 c N -0.565 118.119 118.600 0.141 0.000 0.168 173 c HA -0.238 4.332 4.570 0.001 0.000 0.017 173 c C 2.390 176.465 174.090 -0.026 0.000 0.171 173 c CA 1.664 58.017 56.329 0.039 0.000 0.499 173 c CB -2.133 40.386 42.510 0.015 0.000 3.212 173 c HN 0.849 nan 8.230 nan 0.000 1.118 174 S N 0.205 115.785 115.700 -0.200 0.000 2.522 174 S HA -0.010 4.460 4.470 0.001 0.000 0.227 174 S C 0.985 175.437 174.600 -0.246 0.000 0.986 174 S CA 1.943 59.970 58.200 -0.289 0.000 0.929 174 S CB -0.359 62.603 63.200 -0.396 0.000 0.769 174 S HN 0.726 nan 8.310 nan 0.000 0.529 175 Y N 1.033 121.386 120.300 0.087 0.000 2.441 175 Y HA 0.468 5.018 4.550 0.001 0.000 0.288 175 Y C 0.685 176.567 175.900 -0.031 0.000 1.118 175 Y CA -0.565 57.553 58.100 0.030 0.000 1.215 175 Y CB 0.195 38.673 38.460 0.029 0.000 1.118 175 Y HN 0.128 nan 8.280 nan 0.000 0.547 176 V N 1.693 121.663 119.914 0.094 0.000 2.419 176 V HA 0.294 4.415 4.120 0.001 0.000 0.287 176 V C 0.026 176.039 176.094 -0.134 0.000 1.017 176 V CA -0.929 61.276 62.300 -0.158 0.000 0.844 176 V CB 1.041 32.610 31.823 -0.423 0.000 1.011 176 V HN 0.281 nan 8.190 nan 0.000 0.429 177 T N 1.245 115.720 114.554 -0.131 0.000 2.824 177 T HA 0.289 4.639 4.350 0.001 0.000 0.277 177 T C 1.379 176.067 174.700 -0.020 0.000 0.975 177 T CA 0.149 62.227 62.100 -0.038 0.000 0.966 177 T CB 1.391 70.241 68.868 -0.030 0.000 1.054 177 T HN 0.430 nan 8.240 nan 0.000 0.533 178 S N 1.037 116.797 115.700 0.099 0.000 2.356 178 S HA -0.154 4.317 4.470 0.001 0.000 0.223 178 S C 2.396 177.087 174.600 0.151 0.000 1.032 178 S CA 1.459 59.789 58.200 0.217 0.000 1.005 178 S CB -0.909 62.371 63.200 0.133 0.000 0.867 178 S HN 0.978 nan 8.310 nan 0.000 0.449 179 S N 1.728 117.458 115.700 0.049 0.000 2.442 179 S HA -0.137 4.334 4.470 0.001 0.000 0.236 179 S C 1.678 176.272 174.600 -0.009 0.000 1.007 179 S CA 0.885 59.099 58.200 0.023 0.000 0.965 179 S CB -0.459 62.742 63.200 0.001 0.000 0.773 179 S HN 0.573 nan 8.310 nan 0.000 0.504 180 Q N -0.797 118.950 119.800 -0.088 0.000 2.398 180 Q HA 0.117 4.458 4.340 0.001 0.000 0.204 180 Q C 1.308 177.179 176.000 -0.215 0.000 0.932 180 Q CA 0.558 56.255 55.803 -0.177 0.000 0.916 180 Q CB -0.194 28.393 28.738 -0.252 0.000 1.024 180 Q HN 0.762 nan 8.270 nan 0.000 0.504 181 W N 0.907 122.172 121.300 -0.057 0.000 2.364 181 W HA -0.185 4.475 4.660 0.001 0.000 0.281 181 W C 2.453 178.914 176.519 -0.095 0.000 1.219 181 W CA 1.368 58.652 57.345 -0.100 0.000 1.220 181 W CB 0.004 29.377 29.460 -0.145 0.000 1.127 181 W HN 0.154 nan 8.180 nan 0.000 0.556 182 S N -0.980 114.787 115.700 0.112 0.000 2.515 182 S HA -0.107 4.364 4.470 0.001 0.000 0.231 182 S C 1.608 176.218 174.600 0.016 0.000 0.987 182 S CA 0.972 59.207 58.200 0.058 0.000 0.936 182 S CB -0.677 62.544 63.200 0.034 0.000 0.766 182 S HN 0.195 nan 8.310 nan 0.000 0.528 183 S N 0.486 116.178 115.700 -0.014 0.000 2.556 183 S HA 0.384 4.855 4.470 0.001 0.000 0.216 183 S C 0.323 174.897 174.600 -0.043 0.000 0.970 183 S CA -0.641 57.535 58.200 -0.039 0.000 0.912 183 S CB -0.537 62.628 63.200 -0.059 0.000 0.790 183 S HN 0.519 nan 8.310 nan 0.000 0.504 184 I N 2.612 123.174 120.570 -0.014 0.000 2.307 184 I HA 0.367 4.538 4.170 0.001 0.000 0.287 184 I C 1.265 177.407 176.117 0.042 0.000 1.054 184 I CA -0.714 60.594 61.300 0.013 0.000 1.218 184 I CB 1.141 39.168 38.000 0.045 0.000 1.398 184 I HN 0.082 nan 8.210 nan 0.000 0.475 185 R N 3.113 123.593 120.500 -0.033 0.000 2.127 185 R HA -0.164 4.177 4.340 0.001 0.000 0.238 185 R C 1.921 178.247 176.300 0.043 0.000 1.134 185 R CA 1.098 57.122 56.100 -0.126 0.000 0.975 185 R CB -0.102 29.892 30.300 -0.510 0.000 0.865 185 R HN 0.529 nan 8.270 nan 0.000 0.447 186 L N 0.476 121.761 121.223 0.104 0.000 2.265 186 L HA -0.139 4.202 4.340 0.001 0.000 0.215 186 L C 2.199 179.323 176.870 0.424 0.000 1.117 186 L CA 1.575 56.431 54.840 0.028 0.000 0.782 186 L CB -0.114 41.956 42.059 0.019 0.000 0.914 186 L HN -0.042 nan 8.230 nan 0.000 0.441 187 R N -1.492 119.208 120.500 0.332 0.000 2.103 187 R HA 0.005 4.345 4.340 0.001 0.000 0.212 187 R C 2.271 178.624 176.300 0.088 0.000 1.107 187 R CA 1.460 57.604 56.100 0.073 0.000 1.025 187 R CB -0.526 29.709 30.300 -0.108 0.000 0.929 187 R HN 0.447 nan 8.270 nan 0.000 0.456 188 T N -2.176 112.439 114.554 0.102 0.000 2.985 188 T HA 0.053 4.404 4.350 0.001 0.000 0.266 188 T C 1.063 175.836 174.700 0.122 0.000 1.076 188 T CA 0.523 62.667 62.100 0.073 0.000 1.135 188 T CB -0.268 68.621 68.868 0.034 0.000 0.890 188 T HN 0.090 nan 8.240 nan 0.000 0.480 189 S N 1.938 117.769 115.700 0.218 0.000 2.510 189 S HA 0.255 4.726 4.470 0.001 0.000 0.279 189 S C 1.439 176.204 174.600 0.275 0.000 1.284 189 S CA -0.113 58.254 58.200 0.277 0.000 1.059 189 S CB 0.567 64.069 63.200 0.502 0.000 0.901 189 S HN 0.588 nan 8.310 nan 0.000 0.491 190 S N 3.484 119.269 115.700 0.141 0.000 2.607 190 S HA -0.040 4.431 4.470 0.001 0.000 0.224 190 S C 1.481 176.083 174.600 0.004 0.000 0.969 190 S CA 0.709 58.963 58.200 0.089 0.000 0.927 190 S CB -0.541 62.691 63.200 0.053 0.000 0.772 190 S HN 0.756 nan 8.310 nan 0.000 0.533 191 T N 1.695 116.184 114.554 -0.107 0.000 2.897 191 T HA 0.083 4.433 4.350 0.001 0.000 0.271 191 T C -0.086 174.231 174.700 -0.638 0.000 1.084 191 T CA 0.946 62.772 62.100 -0.456 0.000 1.123 191 T CB -0.440 67.909 68.868 -0.865 0.000 0.865 191 T HN 0.518 nan 8.240 nan 0.000 0.496 192 F N 0.945 120.930 119.950 0.057 0.000 2.469 192 F HA 0.457 4.985 4.527 0.001 0.000 0.332 192 F C 0.297 176.189 175.800 0.152 0.000 1.103 192 F CA -1.257 56.782 58.000 0.066 0.000 0.979 192 F CB 1.407 40.489 39.000 0.137 0.000 1.137 192 F HN -0.224 nan 8.300 nan 0.000 0.463 193 Q N 2.259 122.201 119.800 0.236 0.000 2.307 193 Q HA 0.256 4.596 4.340 0.001 0.000 0.262 193 Q C -1.647 174.458 176.000 0.175 0.000 0.961 193 Q CA -0.776 55.157 55.803 0.215 0.000 0.882 193 Q CB 1.922 30.718 28.738 0.097 0.000 1.264 193 Q HN 0.580 nan 8.270 nan 0.000 0.446 194 W N 3.841 125.165 121.300 0.040 0.000 2.342 194 W HA 0.268 4.928 4.660 0.001 0.000 0.310 194 W C 0.553 177.063 176.519 -0.014 0.000 1.128 194 W CA -0.295 57.057 57.345 0.013 0.000 1.322 194 W CB 0.536 29.973 29.460 -0.039 0.000 1.251 194 W HN 0.666 nan 8.180 nan 0.000 0.439 195 L N 3.894 125.158 121.223 0.067 0.000 2.307 195 L HA 0.111 4.452 4.340 0.001 0.000 0.211 195 L C 0.671 177.565 176.870 0.040 0.000 1.099 195 L CA 0.399 55.259 54.840 0.033 0.000 0.816 195 L CB -0.166 41.880 42.059 -0.022 0.000 0.952 195 L HN 0.199 nan 8.230 nan 0.000 0.455 196 I N 2.353 122.955 120.570 0.053 0.000 2.304 196 I HA 0.272 4.443 4.170 0.001 0.000 0.291 196 I C -2.029 174.149 176.117 0.101 0.000 1.018 196 I CA -2.269 59.067 61.300 0.059 0.000 1.260 196 I CB 0.733 38.759 38.000 0.044 0.000 1.390 196 I HN -0.137 nan 8.210 nan 0.000 0.475 197 P HA 0.224 nan 4.420 nan 0.000 0.276 197 P C 0.055 177.358 177.300 0.006 0.000 1.261 197 P CA -0.315 62.797 63.100 0.019 0.000 0.800 197 P CB 1.355 33.051 31.700 -0.006 0.000 1.066 198 D N -0.292 120.068 120.400 -0.068 0.000 2.265 198 D HA -0.123 4.518 4.640 0.001 0.000 0.208 198 D C 1.721 178.017 176.300 -0.008 0.000 0.977 198 D CA 1.502 55.472 54.000 -0.050 0.000 0.871 198 D CB -0.412 40.304 40.800 -0.141 0.000 0.925 198 D HN 0.411 nan 8.370 nan 0.000 0.485 199 S N -0.383 115.306 115.700 -0.018 0.000 2.522 199 S HA 0.189 4.659 4.470 0.001 0.000 0.227 199 S C 1.117 175.714 174.600 -0.006 0.000 0.986 199 S CA 0.005 58.196 58.200 -0.014 0.000 0.929 199 S CB 0.032 63.220 63.200 -0.020 0.000 0.769 199 S HN 0.228 nan 8.310 nan 0.000 0.529 200 A N 1.777 124.602 122.820 0.008 0.000 2.371 200 A HA 0.495 4.816 4.320 0.001 0.000 0.257 200 A C -0.183 177.410 177.584 0.014 0.000 1.089 200 A CA -0.360 51.688 52.037 0.018 0.000 0.794 200 A CB 0.180 19.203 19.000 0.038 0.000 1.029 200 A HN 0.306 nan 8.150 nan 0.000 0.488 201 D N 0.790 121.205 120.400 0.025 0.000 2.349 201 D HA 0.381 5.022 4.640 0.001 0.000 0.232 201 D C 0.789 177.143 176.300 0.090 0.000 1.071 201 D CA 0.318 54.327 54.000 0.014 0.000 0.832 201 D CB 0.983 41.796 40.800 0.021 0.000 1.086 201 D HN 0.438 nan 8.370 nan 0.000 0.504 202 T N -0.158 114.412 114.554 0.026 0.000 3.174 202 T HA 0.201 4.552 4.350 0.001 0.000 0.269 202 T C 0.488 175.093 174.700 -0.158 0.000 1.017 202 T CA -0.265 61.898 62.100 0.104 0.000 0.899 202 T CB -0.349 68.627 68.868 0.179 0.000 1.077 202 T HN 0.343 nan 8.240 nan 0.000 0.552 203 T N -1.222 113.097 114.554 -0.392 0.000 2.859 203 T HA 0.765 5.115 4.350 0.001 0.000 0.281 203 T C 1.248 175.367 174.700 -0.968 0.000 1.005 203 T CA -0.345 61.403 62.100 -0.586 0.000 1.025 203 T CB 1.759 70.396 68.868 -0.384 0.000 0.977 203 T HN 0.103 nan 8.240 nan 0.000 0.458 204 A N 2.174 124.441 122.820 -0.921 0.000 2.169 204 A HA 0.266 4.586 4.320 0.001 0.000 0.212 204 A C 1.549 178.951 177.584 -0.304 0.000 1.153 204 A CA 0.617 52.191 52.037 -0.771 0.000 0.756 204 A CB -0.967 17.806 19.000 -0.379 0.000 0.813 204 A HN 1.079 nan 8.150 nan 0.000 0.471 205 T N -2.322 112.081 114.554 -0.253 0.000 2.754 205 T HA 0.271 4.622 4.350 0.001 0.000 0.286 205 T C 1.142 175.772 174.700 -0.117 0.000 0.997 205 T CA 0.309 62.331 62.100 -0.131 0.000 0.982 205 T CB 0.962 69.775 68.868 -0.092 0.000 1.027 205 T HN 0.552 nan 8.240 nan 0.000 0.529 206 S N -0.525 115.132 115.700 -0.071 0.000 2.660 206 S HA 0.056 4.527 4.470 0.001 0.000 0.228 206 S C 0.992 175.553 174.600 -0.065 0.000 0.966 206 S CA 0.077 58.242 58.200 -0.059 0.000 0.940 206 S CB -1.543 61.635 63.200 -0.037 0.000 0.773 206 S HN 1.102 nan 8.310 nan 0.000 0.535 207 T N 0.636 115.141 114.554 -0.081 0.000 2.868 207 T HA 0.348 4.699 4.350 0.001 0.000 0.292 207 T C -0.297 174.325 174.700 -0.130 0.000 1.028 207 T CA -0.763 61.280 62.100 -0.094 0.000 1.059 207 T CB 0.714 69.526 68.868 -0.093 0.000 0.991 207 T HN 0.254 nan 8.240 nan 0.000 0.531 208 N N 0.955 119.579 118.700 -0.128 0.000 2.626 208 N HA 0.394 5.134 4.740 0.001 0.000 0.242 208 N C -1.725 173.679 175.510 -0.176 0.000 1.005 208 N CA -0.651 52.325 53.050 -0.123 0.000 0.905 208 N CB -0.070 38.371 38.487 -0.076 0.000 1.128 208 N HN 0.766 nan 8.380 nan 0.000 0.512 209 c N 1.945 120.382 118.600 -0.273 0.000 2.686 209 c HA 0.704 5.275 4.570 0.001 0.000 0.318 209 c C 0.539 174.450 174.090 -0.299 0.000 1.160 209 c CA -1.169 54.907 56.329 -0.422 0.000 1.396 209 c CB 0.886 42.751 42.510 -1.074 0.000 1.924 209 c HN 0.772 nan 8.230 nan 0.000 0.471 210 A N 1.842 124.600 122.820 -0.103 0.000 3.118 210 A HA 0.364 4.684 4.320 0.001 0.000 0.256 210 A C 0.566 178.293 177.584 0.239 0.000 1.667 210 A CA 0.051 52.130 52.037 0.070 0.000 1.338 210 A CB -0.493 18.581 19.000 0.124 0.000 1.127 210 A HN 0.880 nan 8.150 nan 0.000 0.634 211 Y N 0.518 120.953 120.300 0.225 0.000 2.181 211 Y HA -0.114 4.437 4.550 0.001 0.000 0.288 211 Y C 0.467 176.515 175.900 0.246 0.000 1.146 211 Y CA 0.580 58.855 58.100 0.291 0.000 1.164 211 Y CB -0.456 38.213 38.460 0.349 0.000 0.982 211 Y HN 0.517 nan 8.280 nan 0.000 0.515 212 D N 0.467 121.072 120.400 0.342 0.000 2.210 212 D HA 0.435 5.076 4.640 0.001 0.000 0.249 212 D C -0.054 176.231 176.300 -0.024 0.000 1.078 212 D CA -0.313 53.757 54.000 0.117 0.000 0.875 212 D CB 1.019 41.913 40.800 0.155 0.000 1.175 212 D HN -0.141 nan 8.370 nan 0.000 0.440 213 R N 1.526 121.832 120.500 -0.322 0.000 2.764 213 R HA 0.633 4.974 4.340 0.001 0.000 0.270 213 R C -1.134 174.862 176.300 -0.507 0.000 1.014 213 R CA -0.803 55.077 56.100 -0.368 0.000 0.904 213 R CB 1.535 31.578 30.300 -0.428 0.000 1.236 213 R HN 0.472 nan 8.270 nan 0.000 0.466 214 I N 1.248 121.608 120.570 -0.350 0.000 2.534 214 I HA 0.337 4.508 4.170 0.001 0.000 0.286 214 I C -0.756 175.172 176.117 -0.315 0.000 1.094 214 I CA -0.902 60.229 61.300 -0.282 0.000 1.055 214 I CB 2.373 40.276 38.000 -0.160 0.000 1.225 214 I HN 0.055 nan 8.210 nan 0.000 0.435 215 V N 6.492 126.199 119.914 -0.345 0.000 2.555 215 V HA 0.595 4.715 4.120 0.001 0.000 0.302 215 V C -0.296 175.720 176.094 -0.131 0.000 1.038 215 V CA -0.749 61.299 62.300 -0.420 0.000 0.887 215 V CB 2.382 33.766 31.823 -0.731 0.000 0.991 215 V HN 0.495 nan 8.190 nan 0.000 0.434 216 V N 1.384 121.270 119.914 -0.047 0.000 2.656 216 V HA 1.051 5.171 4.120 0.001 0.000 0.307 216 V C -0.182 175.952 176.094 0.067 0.000 1.051 216 V CA -0.669 61.649 62.300 0.029 0.000 0.893 216 V CB 1.449 33.260 31.823 -0.020 0.000 0.999 216 V HN 1.139 nan 8.190 nan 0.000 0.426 217 A N 2.529 125.388 122.820 0.065 0.000 2.384 217 A HA 1.074 5.395 4.320 0.001 0.000 0.312 217 A C 0.352 177.962 177.584 0.043 0.000 1.113 217 A CA -0.499 51.490 52.037 -0.081 0.000 0.779 217 A CB 1.400 20.209 19.000 -0.319 0.000 1.307 217 A HN 2.893 nan 8.150 nan 0.000 0.436 218 G N -0.149 108.661 108.800 0.017 0.000 3.355 218 G HA2 0.244 4.205 3.960 0.001 0.000 0.686 218 G HA3 0.244 4.205 3.960 0.001 0.000 0.686 218 G C 0.516 175.430 174.900 0.023 0.000 1.097 218 G CA 0.510 45.650 45.100 0.067 0.000 0.881 218 G HN 2.112 nan 8.290 nan 0.000 0.550 219 S N 1.679 117.391 115.700 0.020 0.000 2.383 219 S HA -0.072 4.398 4.470 0.001 0.000 0.227 219 S C 2.329 176.932 174.600 0.004 0.000 1.026 219 S CA 1.873 60.076 58.200 0.006 0.000 0.981 219 S CB -0.110 63.095 63.200 0.009 0.000 0.818 219 S HN 1.195 nan 8.310 nan 0.000 0.472 220 L N 1.467 122.700 121.223 0.016 0.000 2.005 220 L HA 0.162 4.502 4.340 0.001 0.000 0.207 220 L C 2.484 179.343 176.870 -0.019 0.000 1.072 220 L CA 1.526 56.370 54.840 0.007 0.000 0.744 220 L CB -1.015 41.060 42.059 0.026 0.000 0.895 220 L HN 0.420 nan 8.230 nan 0.000 0.433 221 L N -0.964 120.245 121.223 -0.022 0.000 2.012 221 L HA -0.324 4.016 4.340 0.001 0.000 0.210 221 L C 2.538 179.357 176.870 -0.086 0.000 1.073 221 L CA 1.707 56.494 54.840 -0.089 0.000 0.748 221 L CB -0.264 41.748 42.059 -0.078 0.000 0.891 221 L HN 0.468 nan 8.230 nan 0.000 0.431 222 Q N -0.515 119.257 119.800 -0.045 0.000 2.096 222 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 222 Q C 2.244 178.220 176.000 -0.039 0.000 0.982 222 Q CA 2.200 57.980 55.803 -0.038 0.000 0.850 222 Q CB -0.203 28.523 28.738 -0.021 0.000 0.901 222 Q HN 0.686 nan 8.270 nan 0.000 0.422 223 S N -0.376 115.304 115.700 -0.033 0.000 2.447 223 S HA -0.074 4.396 4.470 0.001 0.000 0.233 223 S C 1.902 176.476 174.600 -0.043 0.000 1.006 223 S CA 1.233 59.415 58.200 -0.030 0.000 0.957 223 S CB -0.077 63.111 63.200 -0.019 0.000 0.773 223 S HN 0.148 nan 8.310 nan 0.000 0.507 224 S N 0.959 116.620 115.700 -0.065 0.000 2.461 224 S HA 0.187 4.657 4.470 0.001 0.000 0.228 224 S C 0.616 175.164 174.600 -0.087 0.000 1.005 224 S CA 0.137 58.286 58.200 -0.083 0.000 0.942 224 S CB -0.299 62.825 63.200 -0.126 0.000 0.776 224 S HN 0.421 nan 8.310 nan 0.000 0.514 225 V N 3.461 123.324 119.914 -0.085 0.000 2.493 225 V HA 0.018 4.139 4.120 0.001 0.000 0.292 225 V C 0.360 176.423 176.094 -0.051 0.000 1.016 225 V CA -0.162 62.093 62.300 -0.075 0.000 1.097 225 V CB 0.331 32.116 31.823 -0.063 0.000 0.947 225 V HN 0.122 nan 8.190 nan 0.000 0.479 226 V N 9.656 129.541 119.914 -0.047 0.000 2.425 226 V HA 0.104 4.224 4.120 0.001 0.000 0.276 226 V C -1.454 174.626 176.094 -0.024 0.000 1.017 226 V CA -1.133 61.148 62.300 -0.033 0.000 1.062 226 V CB 0.595 32.400 31.823 -0.029 0.000 0.997 226 V HN 0.810 nan 8.190 nan 0.000 0.476 227 P HA 0.103 nan 4.420 nan 0.000 0.265 227 P C 0.951 178.244 177.300 -0.011 0.000 1.193 227 P CA 1.086 64.177 63.100 -0.014 0.000 0.765 227 P CB 0.768 32.461 31.700 -0.011 0.000 0.823 228 G N 2.514 111.309 108.800 -0.008 0.000 2.184 228 G HA2 -0.339 3.621 3.960 0.001 0.000 0.264 228 G HA3 -0.339 3.621 3.960 0.001 0.000 0.264 228 G C 1.087 175.984 174.900 -0.005 0.000 0.975 228 G CA 0.659 45.755 45.100 -0.006 0.000 0.642 228 G HN 0.691 nan 8.290 nan 0.000 0.536 229 S N -0.493 115.203 115.700 -0.008 0.000 2.470 229 S HA 0.593 5.063 4.470 0.001 0.000 0.225 229 S C 1.395 175.993 174.600 -0.002 0.000 1.006 229 S CA 1.302 59.499 58.200 -0.005 0.000 0.934 229 S CB 0.190 63.383 63.200 -0.012 0.000 0.778 229 S HN 1.883 nan 8.310 nan 0.000 0.517 230 A N 1.325 124.141 122.820 -0.007 0.000 2.362 230 A HA 0.801 5.121 4.320 0.001 0.000 0.276 230 A C 0.213 177.800 177.584 0.005 0.000 1.153 230 A CA 0.029 52.061 52.037 -0.008 0.000 0.813 230 A CB 0.064 19.054 19.000 -0.016 0.000 1.081 230 A HN 1.229 nan 8.150 nan 0.000 0.507 231 A N 3.862 126.691 122.820 0.015 0.000 2.601 231 A HA 0.826 5.146 4.320 0.001 0.000 0.291 231 A C -3.281 174.332 177.584 0.047 0.000 1.075 231 A CA -1.301 50.752 52.037 0.026 0.000 0.671 231 A CB 0.840 19.854 19.000 0.023 0.000 1.277 231 A HN 0.535 nan 8.150 nan 0.000 0.417 232 P HA 0.419 nan 4.420 nan 0.000 0.274 232 P C -0.926 176.413 177.300 0.064 0.000 1.237 232 P CA -0.001 63.152 63.100 0.089 0.000 0.793 232 P CB 0.268 32.043 31.700 0.125 0.000 0.977 233 F N 2.077 121.976 119.950 -0.085 0.000 2.332 233 F HA 0.273 4.801 4.527 0.001 0.000 0.368 233 F C -0.120 175.422 175.800 -0.429 0.000 1.110 233 F CA -1.195 56.706 58.000 -0.166 0.000 1.087 233 F CB 0.230 39.211 39.000 -0.032 0.000 1.235 233 F HN 0.097 nan 8.300 nan 0.000 0.470 234 D N 6.699 126.418 120.400 -1.136 0.000 2.453 234 D HA 0.022 4.662 4.640 0.001 0.000 0.223 234 D C 0.900 176.302 176.300 -1.497 0.000 1.183 234 D CA -0.407 52.605 54.000 -1.646 0.000 0.933 234 D CB -0.183 39.889 40.800 -1.212 0.000 1.038 234 D HN 0.457 nan 8.370 nan 0.000 0.513 235 F N 1.945 121.131 119.950 -1.272 0.000 2.407 235 F HA -0.015 4.512 4.527 0.001 0.000 0.299 235 F C 2.051 177.440 175.800 -0.684 0.000 1.097 235 F CA 0.247 57.531 58.000 -1.193 0.000 1.422 235 F CB -0.638 37.972 39.000 -0.650 0.000 1.067 235 F HN 0.343 nan 8.300 nan 0.000 0.539 236 Q N 1.397 120.786 119.800 -0.685 0.000 2.046 236 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 236 Q C 2.372 178.199 176.000 -0.289 0.000 0.975 236 Q CA 1.679 57.289 55.803 -0.321 0.000 0.836 236 Q CB -0.330 28.244 28.738 -0.272 0.000 0.896 236 Q HN 0.490 nan 8.270 nan 0.000 0.428 237 A N 0.786 123.362 122.820 -0.407 0.000 1.873 237 A HA -0.059 4.262 4.320 0.001 0.000 0.215 237 A C 2.313 179.743 177.584 -0.256 0.000 1.186 237 A CA 1.559 53.422 52.037 -0.291 0.000 0.616 237 A CB -1.041 17.774 19.000 -0.309 0.000 0.823 237 A HN 0.561 nan 8.150 nan 0.000 0.442 238 A N -1.198 121.363 122.820 -0.431 0.000 1.908 238 A HA -0.106 4.215 4.320 0.001 0.000 0.218 238 A C 1.706 179.257 177.584 -0.055 0.000 1.181 238 A CA 1.664 53.506 52.037 -0.324 0.000 0.627 238 A CB -0.697 17.936 19.000 -0.611 0.000 0.818 238 A HN 0.597 nan 8.150 nan 0.000 0.445 239 Y N -0.308 119.989 120.300 -0.005 0.000 2.571 239 Y HA 0.412 4.962 4.550 0.001 0.000 0.275 239 Y C 1.615 177.532 175.900 0.028 0.000 1.179 239 Y CA -1.054 57.081 58.100 0.059 0.000 1.242 239 Y CB -1.011 37.499 38.460 0.084 0.000 1.126 239 Y HN 0.364 nan 8.280 nan 0.000 0.524 240 G N 1.626 110.482 108.800 0.093 0.000 2.395 240 G HA2 -0.284 3.676 3.960 0.001 0.000 0.292 240 G HA3 -0.284 3.676 3.960 0.001 0.000 0.292 240 G C -0.049 174.885 174.900 0.055 0.000 0.953 240 G CA 0.178 45.308 45.100 0.050 0.000 1.207 240 G HN 0.348 nan 8.290 nan 0.000 0.503 241 L N 0.190 121.428 121.223 0.026 0.000 2.399 241 L HA 0.574 4.914 4.340 0.001 0.000 0.265 241 L C 1.415 178.292 176.870 0.012 0.000 1.089 241 L CA -0.481 54.371 54.840 0.021 0.000 0.802 241 L CB 1.309 43.361 42.059 -0.012 0.000 1.180 241 L HN 0.472 nan 8.230 nan 0.000 0.454 242 S N -0.527 115.189 115.700 0.027 0.000 2.600 242 S HA 0.004 4.474 4.470 0.001 0.000 0.265 242 S C 0.821 175.433 174.600 0.020 0.000 1.325 242 S CA -0.523 57.690 58.200 0.022 0.000 1.002 242 S CB 0.850 64.069 63.200 0.033 0.000 0.921 242 S HN 0.773 nan 8.310 nan 0.000 0.554 243 N N 0.733 119.440 118.700 0.012 0.000 2.223 243 N HA -0.172 4.568 4.740 0.001 0.000 0.185 243 N C 1.201 176.733 175.510 0.036 0.000 1.016 243 N CA 1.472 54.529 53.050 0.013 0.000 0.863 243 N CB -0.138 38.349 38.487 0.001 0.000 0.983 243 N HN 0.724 nan 8.380 nan 0.000 0.429 244 E N 0.382 120.606 120.200 0.039 0.000 2.072 244 E HA -0.134 4.217 4.350 0.001 0.000 0.191 244 E C 1.795 178.438 176.600 0.072 0.000 0.985 244 E CA 0.950 57.380 56.400 0.051 0.000 0.801 244 E CB -0.217 29.510 29.700 0.044 0.000 0.750 244 E HN 0.281 nan 8.360 nan 0.000 0.452 245 M N 0.731 120.375 119.600 0.074 0.000 2.086 245 M HA -0.071 4.410 4.480 0.001 0.000 0.261 245 M C 2.039 178.410 176.300 0.118 0.000 1.067 245 M CA 1.840 57.193 55.300 0.089 0.000 1.116 245 M CB -0.592 32.053 32.600 0.075 0.000 1.348 245 M HN 0.103 nan 8.290 nan 0.000 0.407 246 A N -0.085 122.817 122.820 0.137 0.000 1.892 246 A HA -0.178 4.143 4.320 0.001 0.000 0.218 246 A C 2.026 179.804 177.584 0.322 0.000 1.188 246 A CA 1.903 54.116 52.037 0.294 0.000 0.631 246 A CB -1.142 17.944 19.000 0.143 0.000 0.822 246 A HN 0.516 nan 8.150 nan 0.000 0.447 247 L N -0.697 120.631 121.223 0.176 0.000 2.201 247 L HA -0.010 4.330 4.340 0.001 0.000 0.212 247 L C 2.868 179.826 176.870 0.147 0.000 1.105 247 L CA 1.517 56.445 54.840 0.147 0.000 0.775 247 L CB -1.076 41.033 42.059 0.083 0.000 0.913 247 L HN 0.416 nan 8.230 nan 0.000 0.440 248 A N -0.757 122.143 122.820 0.134 0.000 2.019 248 A HA -0.152 4.169 4.320 0.001 0.000 0.219 248 A C 2.293 179.954 177.584 0.128 0.000 1.164 248 A CA 1.478 53.584 52.037 0.116 0.000 0.644 248 A CB -0.503 18.560 19.000 0.104 0.000 0.805 248 A HN 0.389 nan 8.150 nan 0.000 0.449 249 I N -1.974 118.694 120.570 0.163 0.000 2.235 249 I HA -0.012 4.159 4.170 0.001 0.000 0.241 249 I C 1.181 177.388 176.117 0.150 0.000 1.085 249 I CA 1.245 62.618 61.300 0.121 0.000 1.378 249 I CB 0.036 38.031 38.000 -0.009 0.000 1.076 249 I HN 0.341 nan 8.210 nan 0.000 0.415 250 S N -0.650 115.218 115.700 0.280 0.000 2.595 250 S HA 0.119 4.589 4.470 0.001 0.000 0.270 250 S C -1.112 173.671 174.600 0.306 0.000 1.145 250 S CA -0.565 57.804 58.200 0.281 0.000 0.825 250 S CB 1.109 64.508 63.200 0.332 0.000 1.107 250 S HN 0.365 nan 8.310 nan 0.000 0.461 251 D N 0.462 121.002 120.400 0.234 0.000 2.328 251 D HA 0.168 4.809 4.640 0.001 0.000 0.221 251 D C 0.206 176.456 176.300 -0.084 0.000 1.072 251 D CA 0.372 54.426 54.000 0.091 0.000 0.850 251 D CB -0.259 40.572 40.800 0.052 0.000 0.922 251 D HN 0.509 nan 8.370 nan 0.000 0.516 252 H N -0.425 118.732 119.070 0.145 0.000 2.679 252 H HA 0.255 4.812 4.556 0.001 0.000 0.367 252 H C -0.582 174.925 175.328 0.298 0.000 1.162 252 H CA -0.699 55.422 56.048 0.122 0.000 1.181 252 H CB 1.267 31.163 29.762 0.223 0.000 1.693 252 H HN -0.095 nan 8.280 nan 0.000 0.538 253 Y N 0.767 121.270 120.300 0.338 0.000 2.307 253 Y HA 0.194 4.745 4.550 0.001 0.000 0.324 253 Y C -1.897 174.137 175.900 0.223 0.000 1.238 253 Y CA -2.941 55.307 58.100 0.246 0.000 1.280 253 Y CB -0.214 38.225 38.460 -0.035 0.000 1.248 253 Y HN 0.408 nan 8.280 nan 0.000 0.508 254 P HA 0.073 nan 4.420 nan 0.000 0.269 254 P C -0.903 176.464 177.300 0.111 0.000 1.209 254 P CA -0.156 62.940 63.100 -0.006 0.000 0.776 254 P CB 0.477 32.053 31.700 -0.207 0.000 0.876 255 V N -0.412 119.528 119.914 0.042 0.000 2.483 255 V HA 0.714 4.834 4.120 0.001 0.000 0.295 255 V C -0.102 175.938 176.094 -0.090 0.000 1.035 255 V CA -0.829 61.477 62.300 0.010 0.000 0.896 255 V CB 1.339 33.163 31.823 0.001 0.000 0.986 255 V HN 0.688 nan 8.190 nan 0.000 0.447 256 E N 2.948 123.111 120.200 -0.062 0.000 2.392 256 E HA 0.888 5.238 4.350 0.001 0.000 0.269 256 E C -1.627 174.940 176.600 -0.055 0.000 0.924 256 E CA -1.083 55.249 56.400 -0.113 0.000 0.784 256 E CB 2.793 32.475 29.700 -0.031 0.000 1.292 256 E HN 0.758 nan 8.360 nan 0.000 0.447 257 V N 0.319 120.198 119.914 -0.057 0.000 3.204 257 V HA 0.517 4.637 4.120 0.001 0.000 0.298 257 V C -1.649 174.427 176.094 -0.031 0.000 1.328 257 V CA -0.266 62.009 62.300 -0.041 0.000 1.035 257 V CB 2.667 34.452 31.823 -0.064 0.000 1.095 257 V HN 0.940 nan 8.190 nan 0.000 0.442 258 T N 5.893 120.429 114.554 -0.031 0.000 2.863 258 T HA 0.729 5.080 4.350 0.001 0.000 0.285 258 T C -0.846 173.817 174.700 -0.061 0.000 1.009 258 T CA -0.382 61.699 62.100 -0.032 0.000 0.989 258 T CB 1.370 70.228 68.868 -0.017 0.000 1.004 258 T HN 0.589 nan 8.240 nan 0.000 0.455 259 L N 1.411 122.588 121.223 -0.076 0.000 2.341 259 L HA 0.819 5.159 4.340 0.001 0.000 0.267 259 L C 0.235 177.056 176.870 -0.081 0.000 1.009 259 L CA -0.775 54.001 54.840 -0.106 0.000 0.819 259 L CB 2.404 44.357 42.059 -0.176 0.000 1.323 259 L HN 0.592 nan 8.230 nan 0.000 0.425 260 T N 0.000 114.508 114.554 -0.077 0.000 3.816 260 T HA 0.000 4.351 4.350 0.001 0.000 0.228 260 T CA 0.000 62.064 62.100 -0.061 0.000 1.349 260 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658