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 2o05_1_B DATA FIRST_RESID 15 DATA SEQUENCE AIREGWFRET CSLWPGQALS LQVEQLLHHR RSRYQDILVF RSKTYGNVLV DATA SEQUENCE LDGVIQCTER DEFSYQEMIA NLPLCSHPNP RKVLIIGGGD GGVLREVVKH DATA SEQUENCE PSVESVVQCE IDEDVIQVSK KFLPGMAIGY SSSKLTLHVG DGFEFMKQNQ DATA SEQUENCE DAFDVIITDS SDPMGPAESL FKESYYQLMK TALKEDGVLC CQGECQWLHL DATA SEQUENCE DLIKEMRQFC QSLFPVVAYA YCTIPTYPSG QIGFMLCSKN PSTNFQEPVQ DATA SEQUENCE PLTQQQVAQM QLKYYNSDVH RAAFVLPEFA RKALND 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.689 177.584 0.176 0.000 1.274 15 A CA 0.000 52.127 52.037 0.150 0.000 0.836 15 A CB 0.000 19.041 19.000 0.068 0.000 0.831 16 I N 3.089 123.717 120.570 0.096 0.000 2.342 16 I HA 0.502 4.674 4.170 0.003 0.000 0.291 16 I C 0.135 176.271 176.117 0.032 0.000 1.010 16 I CA -0.385 60.938 61.300 0.038 0.000 1.308 16 I CB 1.049 39.002 38.000 -0.077 0.000 1.400 16 I HN 0.544 nan 8.210 nan 0.000 0.488 17 R N 5.412 125.940 120.500 0.048 0.000 2.538 17 R HA 0.327 4.669 4.340 0.003 0.000 0.292 17 R C -0.447 175.910 176.300 0.095 0.000 1.008 17 R CA -0.831 55.298 56.100 0.048 0.000 0.896 17 R CB 1.478 31.793 30.300 0.025 0.000 1.187 17 R HN 0.654 nan 8.270 nan 0.000 0.440 18 E N 0.940 121.188 120.200 0.081 0.000 2.440 18 E HA -0.272 4.079 4.350 0.003 0.000 0.246 18 E C 0.498 177.225 176.600 0.211 0.000 1.165 18 E CA 0.883 57.354 56.400 0.119 0.000 0.726 18 E CB -1.123 28.640 29.700 0.105 0.000 1.271 18 E HN 1.175 nan 8.360 nan 0.000 0.397 19 G N -1.720 107.144 108.800 0.105 0.000 2.157 19 G HA2 -0.286 3.676 3.960 0.003 0.000 0.248 19 G HA3 -0.286 3.676 3.960 0.003 0.000 0.248 19 G C -0.395 174.393 174.900 -0.186 0.000 0.979 19 G CA 0.213 45.296 45.100 -0.028 0.000 0.650 19 G HN 0.223 nan 8.290 nan 0.000 0.529 20 W N -0.613 120.644 121.300 -0.073 0.000 2.785 20 W HA 0.720 5.382 4.660 0.004 0.000 0.333 20 W C -0.327 176.134 176.519 -0.098 0.000 1.062 20 W CA -1.507 55.791 57.345 -0.077 0.000 1.233 20 W CB 1.075 30.499 29.460 -0.059 0.000 1.413 20 W HN 0.132 nan 8.180 nan 0.000 0.489 21 F N 4.527 124.428 119.950 -0.083 0.000 2.415 21 F HA 0.581 5.110 4.527 0.004 0.000 0.348 21 F C -0.079 175.758 175.800 0.062 0.000 1.119 21 F CA -1.227 56.689 58.000 -0.140 0.000 1.069 21 F CB 0.684 39.420 39.000 -0.440 0.000 1.124 21 F HN 0.295 nan 8.300 nan 0.000 0.472 22 R N 5.738 125.747 120.500 -0.818 0.000 2.393 22 R HA 0.258 4.599 4.340 0.003 0.000 0.315 22 R C -1.027 174.721 176.300 -0.919 0.000 0.952 22 R CA -0.554 55.160 56.100 -0.643 0.000 0.842 22 R CB 1.072 31.195 30.300 -0.295 0.000 1.163 22 R HN 0.830 nan 8.270 nan 0.000 0.450 23 E N 3.576 123.425 120.200 -0.586 0.000 2.115 23 E HA 0.168 4.519 4.350 0.003 0.000 0.282 23 E C -1.111 175.484 176.600 -0.009 0.000 0.987 23 E CA -0.345 55.918 56.400 -0.228 0.000 0.797 23 E CB 1.080 30.839 29.700 0.098 0.000 1.086 23 E HN 0.691 nan 8.360 nan 0.000 0.397 24 T N 0.565 115.079 114.554 -0.066 0.000 2.907 24 T HA 0.606 4.958 4.350 0.003 0.000 0.292 24 T C -0.672 173.811 174.700 -0.361 0.000 1.043 24 T CA -0.858 61.154 62.100 -0.145 0.000 1.003 24 T CB 1.609 70.384 68.868 -0.154 0.000 1.084 24 T HN 0.485 nan 8.240 nan 0.000 0.483 25 C N 2.046 120.899 119.300 -0.745 0.000 3.046 25 C HA 0.545 5.007 4.460 0.003 0.000 0.388 25 C C 1.545 176.033 174.990 -0.836 0.000 1.041 25 C CA 0.087 58.513 59.018 -0.985 0.000 1.241 25 C CB 0.709 27.305 27.740 -1.906 0.000 1.638 25 C HN 1.194 nan 8.230 nan 0.000 0.539 26 S N 3.497 118.907 115.700 -0.482 0.000 2.500 26 S HA -0.082 4.390 4.470 0.003 0.000 0.239 26 S C 1.244 175.711 174.600 -0.222 0.000 0.989 26 S CA 1.053 59.082 58.200 -0.286 0.000 0.951 26 S CB -0.374 62.713 63.200 -0.189 0.000 0.759 26 S HN 0.821 nan 8.310 nan 0.000 0.523 27 L N -0.374 120.656 121.223 -0.323 0.000 2.492 27 L HA 0.195 4.537 4.340 0.003 0.000 0.223 27 L C 0.523 177.592 176.870 0.331 0.000 1.132 27 L CA 0.129 54.984 54.840 0.025 0.000 0.850 27 L CB -0.325 41.765 42.059 0.051 0.000 0.966 27 L HN 0.703 nan 8.230 nan 0.000 0.454 28 W N -0.443 120.889 121.300 0.053 0.000 2.036 28 W HA 0.455 5.117 4.660 0.002 0.000 0.294 28 W C -2.832 173.674 176.519 -0.021 0.000 0.948 28 W CA -2.314 55.035 57.345 0.006 0.000 1.774 28 W CB -0.741 28.721 29.460 0.002 0.000 1.950 28 W HN -0.292 nan 8.180 nan 0.000 0.384 29 P HA 0.229 nan 4.420 nan 0.000 0.271 29 P C 1.082 178.387 177.300 0.008 0.000 1.216 29 P CA 1.180 64.261 63.100 -0.033 0.000 0.776 29 P CB 1.473 33.153 31.700 -0.034 0.000 0.881 30 G N 1.325 110.117 108.800 -0.014 0.000 2.159 30 G HA2 -0.198 3.764 3.960 0.003 0.000 0.256 30 G HA3 -0.198 3.764 3.960 0.003 0.000 0.256 30 G C -0.094 174.813 174.900 0.012 0.000 0.977 30 G CA 0.461 45.556 45.100 -0.009 0.000 0.652 30 G HN 0.913 nan 8.290 nan 0.000 0.531 31 Q N -1.115 118.722 119.800 0.061 0.000 2.389 31 Q HA 0.817 5.159 4.340 0.003 0.000 0.277 31 Q C -0.867 175.219 176.000 0.144 0.000 1.082 31 Q CA -0.579 55.273 55.803 0.083 0.000 0.810 31 Q CB 2.376 31.169 28.738 0.091 0.000 1.374 31 Q HN 1.509 nan 8.270 nan 0.000 0.422 32 A N 2.276 125.139 122.820 0.073 0.000 2.459 32 A HA 0.552 4.874 4.320 0.003 0.000 0.296 32 A C -1.834 175.757 177.584 0.011 0.000 1.039 32 A CA -0.680 51.395 52.037 0.063 0.000 0.698 32 A CB 1.821 20.811 19.000 -0.017 0.000 1.261 32 A HN 0.673 nan 8.150 nan 0.000 0.405 33 L N 2.164 123.397 121.223 0.018 0.000 2.290 33 L HA 0.642 4.984 4.340 0.003 0.000 0.284 33 L C -0.068 176.801 176.870 -0.002 0.000 1.078 33 L CA 0.559 55.396 54.840 -0.005 0.000 0.815 33 L CB 1.091 43.136 42.059 -0.024 0.000 1.162 33 L HN 0.570 nan 8.230 nan 0.000 0.435 34 S N 5.948 121.680 115.700 0.053 0.000 2.472 34 S HA 0.702 5.174 4.470 0.003 0.000 0.303 34 S C -0.552 174.281 174.600 0.390 0.000 1.099 34 S CA -0.629 57.678 58.200 0.180 0.000 1.077 34 S CB 1.302 64.601 63.200 0.164 0.000 1.031 34 S HN 0.527 nan 8.310 nan 0.000 0.487 35 L N 2.392 123.849 121.223 0.389 0.000 2.322 35 L HA 0.471 4.813 4.340 0.003 0.000 0.281 35 L C 0.225 177.095 176.870 0.000 0.000 1.014 35 L CA -0.639 54.367 54.840 0.278 0.000 0.815 35 L CB 1.597 43.868 42.059 0.353 0.000 1.247 35 L HN 0.610 nan 8.230 nan 0.000 0.421 36 Q N 1.788 121.246 119.800 -0.570 0.000 2.313 36 Q HA 0.257 4.599 4.340 0.003 0.000 0.266 36 Q C -1.023 174.752 176.000 -0.374 0.000 0.989 36 Q CA -0.345 54.839 55.803 -1.031 0.000 0.890 36 Q CB 1.254 29.216 28.738 -1.294 0.000 1.200 36 Q HN 0.425 nan 8.270 nan 0.000 0.396 37 V N 4.729 124.404 119.914 -0.398 0.000 2.383 37 V HA 0.047 4.169 4.120 0.003 0.000 0.275 37 V C 0.920 176.933 176.094 -0.135 0.000 1.036 37 V CA -0.273 61.889 62.300 -0.229 0.000 0.889 37 V CB 1.333 32.910 31.823 -0.410 0.000 0.985 37 V HN 0.906 nan 8.190 nan 0.000 0.459 38 E N 2.946 123.135 120.200 -0.018 0.000 2.102 38 E HA 0.008 4.360 4.350 0.003 0.000 0.190 38 E C 0.364 176.964 176.600 0.000 0.000 0.971 38 E CA 0.653 57.045 56.400 -0.014 0.000 0.821 38 E CB 0.614 30.321 29.700 0.011 0.000 0.777 38 E HN 0.688 nan 8.360 nan 0.000 0.460 39 Q N 0.417 120.238 119.800 0.035 0.000 2.313 39 Q HA 0.246 4.588 4.340 0.003 0.000 0.255 39 Q C -1.646 174.382 176.000 0.047 0.000 0.944 39 Q CA -0.490 55.330 55.803 0.029 0.000 0.881 39 Q CB 1.233 29.993 28.738 0.037 0.000 1.375 39 Q HN 0.109 nan 8.270 nan 0.000 0.422 40 L N 4.885 126.112 121.223 0.007 0.000 2.540 40 L HA 0.127 4.469 4.340 0.003 0.000 0.276 40 L C -0.516 176.345 176.870 -0.014 0.000 1.212 40 L CA 1.182 56.022 54.840 0.000 0.000 0.893 40 L CB 0.154 42.201 42.059 -0.020 0.000 1.138 40 L HN 1.008 nan 8.230 nan 0.000 0.491 41 L N 3.728 124.901 121.223 -0.083 0.000 2.653 41 L HA 0.292 4.634 4.340 0.003 0.000 0.230 41 L C -0.330 176.446 176.870 -0.156 0.000 1.055 41 L CA -0.295 54.435 54.840 -0.182 0.000 0.880 41 L CB 0.188 41.950 42.059 -0.496 0.000 1.195 41 L HN 0.744 nan 8.230 nan 0.000 0.492 42 H N -0.742 118.168 119.070 -0.267 0.000 3.129 42 H HA 0.411 4.969 4.556 0.003 0.000 0.342 42 H C -1.558 173.775 175.328 0.009 0.000 1.092 42 H CA -0.613 55.364 56.048 -0.119 0.000 1.310 42 H CB 1.101 30.738 29.762 -0.208 0.000 1.932 42 H HN -0.018 nan 8.280 nan 0.000 0.507 43 H N 4.606 123.427 119.070 -0.415 0.000 3.059 43 H HA 0.470 5.028 4.556 0.003 0.000 0.302 43 H C -1.250 173.937 175.328 -0.234 0.000 1.264 43 H CA -0.396 55.528 56.048 -0.206 0.000 1.615 43 H CB 0.255 29.952 29.762 -0.108 0.000 1.795 43 H HN 0.740 nan 8.280 nan 0.000 0.556 44 R N 2.780 123.264 120.500 -0.026 0.000 2.626 44 R HA 0.476 4.818 4.340 0.003 0.000 0.274 44 R C -0.554 175.787 176.300 0.069 0.000 1.031 44 R CA -1.030 55.034 56.100 -0.059 0.000 0.898 44 R CB 2.328 32.591 30.300 -0.061 0.000 1.222 44 R HN 0.397 nan 8.270 nan 0.000 0.455 45 R N 1.100 121.608 120.500 0.013 0.000 2.340 45 R HA 0.193 4.535 4.340 0.003 0.000 0.300 45 R C 0.343 176.677 176.300 0.055 0.000 1.069 45 R CA -0.112 56.014 56.100 0.043 0.000 0.984 45 R CB 1.385 31.688 30.300 0.005 0.000 1.003 45 R HN 0.712 nan 8.270 nan 0.000 0.459 46 S N 2.098 117.849 115.700 0.084 0.000 2.694 46 S HA 0.200 4.672 4.470 0.003 0.000 0.278 46 S C 1.087 175.701 174.600 0.022 0.000 1.152 46 S CA -0.788 57.464 58.200 0.086 0.000 1.010 46 S CB 1.084 64.374 63.200 0.151 0.000 1.104 46 S HN 0.526 nan 8.310 nan 0.000 0.547 47 R N -0.440 120.036 120.500 -0.040 0.000 2.154 47 R HA -0.080 4.262 4.340 0.003 0.000 0.248 47 R C 1.234 177.311 176.300 -0.371 0.000 1.155 47 R CA 2.171 58.099 56.100 -0.287 0.000 0.979 47 R CB -0.798 29.159 30.300 -0.572 0.000 0.869 47 R HN 0.774 nan 8.270 nan 0.000 0.452 48 Y N -1.442 118.874 120.300 0.026 0.000 2.535 48 Y HA 0.259 4.811 4.550 0.003 0.000 0.264 48 Y C 0.435 176.354 175.900 0.031 0.000 1.087 48 Y CA -0.209 57.907 58.100 0.027 0.000 1.285 48 Y CB 0.660 39.136 38.460 0.027 0.000 1.200 48 Y HN 0.009 nan 8.280 nan 0.000 0.514 49 Q N -0.788 119.117 119.800 0.176 0.000 2.702 49 Q HA 0.223 4.565 4.340 0.003 0.000 0.289 49 Q C -2.083 173.985 176.000 0.113 0.000 0.923 49 Q CA -0.966 54.915 55.803 0.129 0.000 0.787 49 Q CB 1.610 30.427 28.738 0.132 0.000 1.476 49 Q HN -0.007 nan 8.270 nan 0.000 0.402 50 D N 1.038 121.502 120.400 0.107 0.000 2.312 50 D HA 0.443 5.085 4.640 0.003 0.000 0.252 50 D C -0.863 175.526 176.300 0.148 0.000 1.150 50 D CA -0.128 53.952 54.000 0.133 0.000 0.870 50 D CB 0.650 41.539 40.800 0.148 0.000 1.153 50 D HN 0.450 nan 8.370 nan 0.000 0.457 51 I N 4.271 124.955 120.570 0.190 0.000 2.389 51 I HA 0.309 4.481 4.170 0.003 0.000 0.288 51 I C -0.950 175.295 176.117 0.213 0.000 0.999 51 I CA -1.162 60.244 61.300 0.177 0.000 1.129 51 I CB 1.502 39.625 38.000 0.204 0.000 1.288 51 I HN 0.264 nan 8.210 nan 0.000 0.444 52 L N 8.610 129.853 121.223 0.032 0.000 2.376 52 L HA 0.647 4.988 4.340 0.003 0.000 0.275 52 L C -1.118 175.667 176.870 -0.142 0.000 0.987 52 L CA -0.425 54.337 54.840 -0.129 0.000 0.828 52 L CB 1.818 43.636 42.059 -0.401 0.000 1.249 52 L HN 0.306 nan 8.230 nan 0.000 0.409 53 V N 5.948 125.777 119.914 -0.141 0.000 2.495 53 V HA 0.634 4.756 4.120 0.003 0.000 0.298 53 V C -0.453 175.519 176.094 -0.204 0.000 1.031 53 V CA -0.466 61.663 62.300 -0.285 0.000 0.871 53 V CB 1.260 32.781 31.823 -0.503 0.000 0.988 53 V HN 0.681 nan 8.190 nan 0.000 0.432 54 F N 1.429 121.202 119.950 -0.294 0.000 2.599 54 F HA 0.719 5.247 4.527 0.003 0.000 0.311 54 F C -0.385 175.322 175.800 -0.156 0.000 1.076 54 F CA -1.364 56.498 58.000 -0.229 0.000 0.937 54 F CB 1.627 40.504 39.000 -0.204 0.000 1.282 54 F HN 0.414 nan 8.300 nan 0.000 0.460 55 R N 2.583 123.135 120.500 0.086 0.000 2.216 55 R HA 0.410 4.752 4.340 0.003 0.000 0.332 55 R C -0.434 175.996 176.300 0.216 0.000 1.056 55 R CA -0.076 56.061 56.100 0.061 0.000 0.901 55 R CB 0.663 30.998 30.300 0.058 0.000 1.039 55 R HN 1.014 nan 8.270 nan 0.000 0.456 56 S N 2.894 118.687 115.700 0.155 0.000 2.652 56 S HA 0.125 4.597 4.470 0.003 0.000 0.270 56 S C 0.991 175.660 174.600 0.116 0.000 1.243 56 S CA -0.785 57.570 58.200 0.259 0.000 0.999 56 S CB 1.872 65.233 63.200 0.270 0.000 0.973 56 S HN 0.739 nan 8.310 nan 0.000 0.544 57 K N 0.703 121.141 120.400 0.064 0.000 2.057 57 K HA -0.098 4.224 4.320 0.003 0.000 0.207 57 K C 1.652 178.273 176.600 0.035 0.000 1.049 57 K CA 2.221 58.514 56.287 0.011 0.000 0.931 57 K CB -0.638 31.820 32.500 -0.070 0.000 0.714 57 K HN 0.879 nan 8.250 nan 0.000 0.440 58 T N -3.903 110.704 114.554 0.088 0.000 3.058 58 T HA 0.151 4.503 4.350 0.003 0.000 0.278 58 T C 0.607 175.252 174.700 -0.090 0.000 0.974 58 T CA -0.448 61.668 62.100 0.027 0.000 0.893 58 T CB -0.122 68.769 68.868 0.040 0.000 1.138 58 T HN 0.132 nan 8.240 nan 0.000 0.529 59 Y N 2.061 122.376 120.300 0.025 0.000 2.612 59 Y HA 0.546 5.097 4.550 0.002 0.000 0.250 59 Y C 1.674 177.568 175.900 -0.009 0.000 1.175 59 Y CA -0.191 57.920 58.100 0.019 0.000 1.205 59 Y CB 0.625 39.098 38.460 0.022 0.000 1.201 59 Y HN 0.577 nan 8.280 nan 0.000 0.532 60 G N 0.813 109.654 108.800 0.068 0.000 2.593 60 G HA2 -0.290 3.672 3.960 0.003 0.000 0.237 60 G HA3 -0.290 3.672 3.960 0.003 0.000 0.237 60 G C -0.520 174.370 174.900 -0.018 0.000 1.312 60 G CA -0.681 44.437 45.100 0.030 0.000 0.896 60 G HN 0.205 nan 8.290 nan 0.000 0.574 61 N N -0.382 118.295 118.700 -0.038 0.000 2.518 61 N HA 0.468 5.210 4.740 0.003 0.000 0.266 61 N C 0.005 175.371 175.510 -0.238 0.000 1.196 61 N CA 0.044 53.015 53.050 -0.131 0.000 0.947 61 N CB 1.474 39.936 38.487 -0.041 0.000 1.098 61 N HN 0.685 nan 8.380 nan 0.000 0.450 62 V N 2.744 122.348 119.914 -0.516 0.000 2.444 62 V HA 0.322 4.444 4.120 0.003 0.000 0.294 62 V C -0.325 175.443 176.094 -0.544 0.000 1.022 62 V CA -0.898 61.020 62.300 -0.636 0.000 0.850 62 V CB 1.679 32.812 31.823 -1.151 0.000 0.992 62 V HN 0.418 nan 8.190 nan 0.000 0.426 63 L N 6.988 128.027 121.223 -0.306 0.000 2.282 63 L HA 0.751 5.093 4.340 0.003 0.000 0.288 63 L C -0.548 176.211 176.870 -0.185 0.000 1.033 63 L CA 0.197 54.912 54.840 -0.207 0.000 0.807 63 L CB 1.529 43.527 42.059 -0.101 0.000 1.209 63 L HN 0.469 nan 8.230 nan 0.000 0.423 64 V N 6.495 126.306 119.914 -0.173 0.000 2.531 64 V HA 0.481 4.603 4.120 0.003 0.000 0.301 64 V C -0.327 175.739 176.094 -0.047 0.000 1.034 64 V CA -0.602 61.622 62.300 -0.126 0.000 0.865 64 V CB 1.637 33.305 31.823 -0.257 0.000 0.995 64 V HN 0.590 nan 8.190 nan 0.000 0.424 65 L N 3.634 124.861 121.223 0.006 0.000 2.325 65 L HA 0.578 4.920 4.340 0.003 0.000 0.281 65 L C 0.029 176.940 176.870 0.068 0.000 1.004 65 L CA -0.602 54.264 54.840 0.043 0.000 0.823 65 L CB 1.544 43.628 42.059 0.043 0.000 1.236 65 L HN 0.643 nan 8.230 nan 0.000 0.415 66 D N 3.434 123.883 120.400 0.082 0.000 2.737 66 D HA -0.210 4.432 4.640 0.003 0.000 0.233 66 D C 1.178 177.536 176.300 0.097 0.000 1.155 66 D CA 1.566 55.617 54.000 0.086 0.000 0.667 66 D CB -0.613 40.228 40.800 0.069 0.000 1.060 66 D HN 1.118 nan 8.370 nan 0.000 0.427 67 G N -2.404 106.472 108.800 0.126 0.000 2.176 67 G HA2 -0.307 3.655 3.960 0.003 0.000 0.253 67 G HA3 -0.307 3.655 3.960 0.003 0.000 0.253 67 G C 0.336 175.406 174.900 0.284 0.000 0.979 67 G CA 0.271 45.502 45.100 0.218 0.000 0.641 67 G HN 0.606 nan 8.290 nan 0.000 0.530 68 V N 2.167 122.196 119.914 0.192 0.000 2.398 68 V HA 0.511 4.633 4.120 0.003 0.000 0.286 68 V C 1.058 177.230 176.094 0.130 0.000 1.026 68 V CA -0.919 61.514 62.300 0.221 0.000 0.868 68 V CB 1.629 33.573 31.823 0.201 0.000 0.982 68 V HN 0.329 nan 8.190 nan 0.000 0.443 69 I N 4.785 125.435 120.570 0.133 0.000 2.741 69 I HA -0.038 4.134 4.170 0.003 0.000 0.288 69 I C 1.364 177.394 176.117 -0.146 0.000 1.192 69 I CA 0.281 61.573 61.300 -0.015 0.000 1.426 69 I CB 0.568 38.552 38.000 -0.026 0.000 1.367 69 I HN 0.702 nan 8.210 nan 0.000 0.563 70 Q N 5.483 125.202 119.800 -0.136 0.000 2.226 70 Q HA 0.101 4.443 4.340 0.003 0.000 0.199 70 Q C 0.364 176.264 176.000 -0.166 0.000 0.945 70 Q CA 0.673 56.383 55.803 -0.154 0.000 0.861 70 Q CB 0.322 29.017 28.738 -0.072 0.000 0.953 70 Q HN 0.890 nan 8.270 nan 0.000 0.490 71 C N -1.759 117.469 119.300 -0.119 0.000 3.275 71 C HA 0.725 5.186 4.460 0.003 0.000 0.345 71 C C -0.399 174.552 174.990 -0.064 0.000 1.257 71 C CA -0.748 58.237 59.018 -0.054 0.000 1.203 71 C CB 1.226 28.971 27.740 0.010 0.000 1.492 71 C HN 0.346 nan 8.230 nan 0.000 0.484 72 T N -1.543 113.010 114.554 -0.002 0.000 2.893 72 T HA 0.542 4.894 4.350 0.003 0.000 0.291 72 T C 0.457 175.205 174.700 0.079 0.000 1.028 72 T CA -0.232 61.880 62.100 0.020 0.000 0.995 72 T CB 1.736 70.662 68.868 0.097 0.000 1.051 72 T HN 0.825 nan 8.240 nan 0.000 0.470 73 E N 0.845 121.085 120.200 0.067 0.000 2.153 73 E HA -0.160 4.191 4.350 0.003 0.000 0.194 73 E C 2.138 178.824 176.600 0.144 0.000 0.988 73 E CA 0.800 57.255 56.400 0.092 0.000 0.811 73 E CB 0.020 29.758 29.700 0.063 0.000 0.746 73 E HN 0.657 nan 8.360 nan 0.000 0.466 74 R N 1.189 121.777 120.500 0.147 0.000 2.075 74 R HA -0.147 4.195 4.340 0.003 0.000 0.232 74 R C 1.355 177.805 176.300 0.250 0.000 1.126 74 R CA 1.997 58.184 56.100 0.146 0.000 0.963 74 R CB 0.118 30.404 30.300 -0.023 0.000 0.858 74 R HN 0.168 nan 8.270 nan 0.000 0.435 75 D N -0.602 119.914 120.400 0.193 0.000 2.433 75 D HA -0.081 4.561 4.640 0.003 0.000 0.211 75 D C 1.145 177.330 176.300 -0.191 0.000 1.114 75 D CA 0.274 54.265 54.000 -0.015 0.000 0.837 75 D CB 0.071 40.905 40.800 0.057 0.000 0.984 75 D HN 0.413 nan 8.370 nan 0.000 0.505 76 E N 1.223 121.441 120.200 0.030 0.000 2.219 76 E HA -0.246 4.106 4.350 0.003 0.000 0.198 76 E C 1.796 178.410 176.600 0.023 0.000 0.998 76 E CA 1.352 57.789 56.400 0.061 0.000 0.818 76 E CB -1.478 28.296 29.700 0.123 0.000 0.741 76 E HN 0.487 nan 8.360 nan 0.000 0.477 77 F N 1.882 121.878 119.950 0.077 0.000 2.202 77 F HA -0.140 4.389 4.527 0.003 0.000 0.301 77 F C 2.007 177.809 175.800 0.004 0.000 1.082 77 F CA 1.191 59.223 58.000 0.055 0.000 1.313 77 F CB -1.152 37.891 39.000 0.072 0.000 1.024 77 F HN 0.060 nan 8.300 nan 0.000 0.495 78 S N 0.094 115.360 115.700 -0.724 0.000 2.348 78 S HA -0.279 4.193 4.470 0.003 0.000 0.221 78 S C 1.888 176.209 174.600 -0.465 0.000 1.033 78 S CA 1.153 58.900 58.200 -0.755 0.000 1.010 78 S CB -1.623 60.853 63.200 -1.206 0.000 0.891 78 S HN 0.570 nan 8.310 nan 0.000 0.442 79 Y N 2.544 122.601 120.300 -0.403 0.000 2.081 79 Y HA -0.237 4.315 4.550 0.003 0.000 0.280 79 Y C 2.741 178.572 175.900 -0.115 0.000 1.163 79 Y CA 2.192 60.171 58.100 -0.201 0.000 1.135 79 Y CB -0.729 37.628 38.460 -0.172 0.000 0.970 79 Y HN 0.131 nan 8.280 nan 0.000 0.498 80 Q N 0.617 120.391 119.800 -0.043 0.000 2.045 80 Q HA -0.210 4.132 4.340 0.003 0.000 0.206 80 Q C 2.195 178.092 176.000 -0.172 0.000 0.991 80 Q CA 2.374 58.133 55.803 -0.073 0.000 0.851 80 Q CB -0.410 28.362 28.738 0.057 0.000 0.911 80 Q HN 0.660 nan 8.270 nan 0.000 0.418 81 E N -1.018 119.122 120.200 -0.100 0.000 2.072 81 E HA -0.119 4.233 4.350 0.003 0.000 0.191 81 E C 1.870 178.321 176.600 -0.249 0.000 0.985 81 E CA 0.897 57.243 56.400 -0.089 0.000 0.801 81 E CB -0.039 29.735 29.700 0.123 0.000 0.750 81 E HN 0.280 nan 8.360 nan 0.000 0.452 82 M N 0.356 119.759 119.600 -0.328 0.000 2.156 82 M HA -0.066 4.416 4.480 0.003 0.000 0.264 82 M C 2.490 178.285 176.300 -0.842 0.000 1.067 82 M CA 1.025 56.023 55.300 -0.503 0.000 1.131 82 M CB -0.593 31.665 32.600 -0.570 0.000 1.368 82 M HN 0.162 nan 8.290 nan 0.000 0.416 83 I N 0.263 120.260 120.570 -0.955 0.000 2.361 83 I HA -0.254 3.918 4.170 0.003 0.000 0.251 83 I C 2.284 178.094 176.117 -0.512 0.000 1.133 83 I CA 1.235 62.023 61.300 -0.853 0.000 1.413 83 I CB -0.019 37.543 38.000 -0.730 0.000 1.073 83 I HN 0.193 nan 8.210 nan 0.000 0.424 84 A N 0.246 122.813 122.820 -0.422 0.000 1.878 84 A HA -0.106 4.216 4.320 0.003 0.000 0.213 84 A C 2.013 179.380 177.584 -0.361 0.000 1.192 84 A CA 1.238 53.077 52.037 -0.330 0.000 0.619 84 A CB -0.540 18.308 19.000 -0.253 0.000 0.837 84 A HN 0.432 nan 8.150 nan 0.000 0.446 85 N N -0.021 118.407 118.700 -0.453 0.000 2.416 85 N HA 0.037 4.779 4.740 0.003 0.000 0.177 85 N C 1.687 177.000 175.510 -0.328 0.000 1.036 85 N CA 0.609 53.332 53.050 -0.545 0.000 0.901 85 N CB -0.157 37.573 38.487 -1.261 0.000 0.976 85 N HN 0.421 nan 8.380 nan 0.000 0.444 86 L N 1.588 122.623 121.223 -0.313 0.000 1.989 86 L HA -0.121 4.221 4.340 0.003 0.000 0.211 86 L C -0.454 176.451 176.870 0.059 0.000 1.071 86 L CA 1.585 56.324 54.840 -0.168 0.000 0.749 86 L CB -1.531 40.292 42.059 -0.393 0.000 0.890 86 L HN 0.136 nan 8.230 nan 0.000 0.431 87 P HA -0.114 nan 4.420 nan 0.000 0.219 87 P C 1.914 179.272 177.300 0.098 0.000 1.154 87 P CA 1.313 64.475 63.100 0.103 0.000 0.826 87 P CB 0.145 31.839 31.700 -0.009 0.000 0.795 88 L N -0.559 120.629 121.223 -0.059 0.000 2.093 88 L HA -0.087 4.255 4.340 0.003 0.000 0.208 88 L C 2.519 179.420 176.870 0.051 0.000 1.085 88 L CA 1.283 56.051 54.840 -0.120 0.000 0.755 88 L CB -0.982 40.775 42.059 -0.503 0.000 0.904 88 L HN 0.003 nan 8.230 nan 0.000 0.435 89 C N -1.097 118.286 119.300 0.138 0.000 2.522 89 C HA 0.002 4.464 4.460 0.003 0.000 0.271 89 C C 2.452 177.562 174.990 0.199 0.000 1.425 89 C CA 0.370 59.520 59.018 0.221 0.000 1.751 89 C CB -0.866 27.064 27.740 0.316 0.000 1.775 89 C HN 0.399 nan 8.230 nan 0.000 0.557 90 S N -1.396 114.455 115.700 0.253 0.000 2.556 90 S HA 0.068 4.540 4.470 0.003 0.000 0.216 90 S C 0.279 174.921 174.600 0.070 0.000 0.970 90 S CA 0.036 58.343 58.200 0.179 0.000 0.912 90 S CB -0.263 63.167 63.200 0.383 0.000 0.790 90 S HN 0.706 nan 8.310 nan 0.000 0.504 91 H N 2.273 121.362 119.070 0.032 0.000 2.466 91 H HA 0.265 4.823 4.556 0.003 0.000 0.338 91 H C -2.261 173.069 175.328 0.003 0.000 1.091 91 H CA -1.952 54.098 56.048 0.003 0.000 1.207 91 H CB 2.172 31.943 29.762 0.015 0.000 1.466 91 H HN -0.077 nan 8.280 nan 0.000 0.493 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.166 177.539 177.300 0.120 0.000 1.149 92 P CA 1.035 64.129 63.100 -0.010 0.000 0.817 92 P CB 0.645 32.285 31.700 -0.099 0.000 0.785 93 N N -1.223 117.663 118.700 0.309 0.000 2.785 93 N HA 0.174 4.916 4.740 0.003 0.000 0.224 93 N C -3.024 172.607 175.510 0.201 0.000 1.448 93 N CA -1.756 51.429 53.050 0.226 0.000 0.748 93 N CB 0.582 39.149 38.487 0.134 0.000 1.385 93 N HN -0.080 nan 8.380 nan 0.000 0.538 94 P HA 0.288 nan 4.420 nan 0.000 0.281 94 P C 0.140 177.371 177.300 -0.114 0.000 1.286 94 P CA -0.055 62.885 63.100 -0.267 0.000 0.772 94 P CB 1.725 33.244 31.700 -0.302 0.000 0.862 95 R N 2.131 122.575 120.500 -0.093 0.000 2.221 95 R HA 0.200 4.542 4.340 0.003 0.000 0.195 95 R C 0.513 176.805 176.300 -0.013 0.000 0.956 95 R CA 0.674 56.757 56.100 -0.028 0.000 1.064 95 R CB 0.456 30.752 30.300 -0.006 0.000 1.049 95 R HN 0.365 nan 8.270 nan 0.000 0.534 96 K N 0.885 121.281 120.400 -0.008 0.000 2.394 96 K HA 0.415 4.737 4.320 0.003 0.000 0.260 96 K C -1.393 175.309 176.600 0.171 0.000 0.967 96 K CA -0.443 55.893 56.287 0.082 0.000 0.855 96 K CB 2.627 35.156 32.500 0.047 0.000 1.101 96 K HN -0.177 nan 8.250 nan 0.000 0.433 97 V N 3.673 123.680 119.914 0.155 0.000 2.769 97 V HA 0.483 4.605 4.120 0.003 0.000 0.312 97 V C -1.045 174.996 176.094 -0.088 0.000 1.061 97 V CA -1.072 61.241 62.300 0.021 0.000 0.931 97 V CB 1.941 33.718 31.823 -0.077 0.000 1.010 97 V HN 0.534 nan 8.190 nan 0.000 0.433 98 L N 5.112 126.107 121.223 -0.380 0.000 2.376 98 L HA 0.683 5.025 4.340 0.003 0.000 0.275 98 L C -0.922 175.741 176.870 -0.344 0.000 0.987 98 L CA 0.032 54.494 54.840 -0.629 0.000 0.828 98 L CB 1.431 42.653 42.059 -1.396 0.000 1.249 98 L HN 0.561 nan 8.230 nan 0.000 0.409 99 I N 6.016 126.441 120.570 -0.241 0.000 2.378 99 I HA 0.412 4.584 4.170 0.003 0.000 0.291 99 I C -0.589 175.442 176.117 -0.144 0.000 0.992 99 I CA -0.666 60.537 61.300 -0.162 0.000 1.154 99 I CB 1.614 39.539 38.000 -0.125 0.000 1.315 99 I HN 0.375 nan 8.210 nan 0.000 0.448 100 I N 5.399 125.916 120.570 -0.089 0.000 2.336 100 I HA 0.511 4.683 4.170 0.003 0.000 0.292 100 I C 0.972 177.065 176.117 -0.040 0.000 0.991 100 I CA 0.311 61.579 61.300 -0.053 0.000 1.227 100 I CB 0.368 38.396 38.000 0.047 0.000 1.366 100 I HN 0.934 nan 8.210 nan 0.000 0.466 101 G N 5.187 113.956 108.800 -0.052 0.000 2.527 101 G HA2 -0.066 3.896 3.960 0.003 0.000 0.262 101 G HA3 -0.066 3.896 3.960 0.003 0.000 0.262 101 G C 0.663 175.561 174.900 -0.003 0.000 1.153 101 G CA 0.305 45.389 45.100 -0.027 0.000 0.954 101 G HN 1.690 nan 8.290 nan 0.000 0.552 102 G N -0.478 108.340 108.800 0.029 0.000 2.273 102 G HA2 0.157 4.119 3.960 0.003 0.000 0.280 102 G HA3 0.157 4.119 3.960 0.003 0.000 0.280 102 G C 1.957 176.899 174.900 0.069 0.000 1.047 102 G CA 1.207 46.331 45.100 0.041 0.000 0.869 102 G HN 2.368 nan 8.290 nan 0.000 0.502 103 G N 0.525 109.376 108.800 0.084 0.000 2.462 103 G HA2 -0.075 3.887 3.960 0.003 0.000 0.220 103 G HA3 -0.075 3.887 3.960 0.003 0.000 0.220 103 G C 1.256 176.276 174.900 0.200 0.000 1.121 103 G CA 1.602 46.781 45.100 0.131 0.000 0.758 103 G HN 0.843 nan 8.290 nan 0.000 0.559 104 D N -1.527 118.958 120.400 0.142 0.000 2.323 104 D HA 0.249 4.890 4.640 0.003 0.000 0.209 104 D C 1.869 178.270 176.300 0.168 0.000 0.973 104 D CA 1.005 55.094 54.000 0.148 0.000 0.874 104 D CB -0.304 40.553 40.800 0.093 0.000 0.930 104 D HN 0.443 nan 8.370 nan 0.000 0.521 105 G N -0.502 108.331 108.800 0.055 0.000 2.217 105 G HA2 -0.300 3.662 3.960 0.003 0.000 0.246 105 G HA3 -0.300 3.662 3.960 0.003 0.000 0.246 105 G C 1.338 176.148 174.900 -0.150 0.000 0.990 105 G CA 0.366 45.316 45.100 -0.249 0.000 0.627 105 G HN 0.653 nan 8.290 nan 0.000 0.522 106 G N 0.474 109.258 108.800 -0.026 0.000 2.529 106 G HA2 -0.096 3.865 3.960 0.003 0.000 0.219 106 G HA3 -0.096 3.865 3.960 0.003 0.000 0.219 106 G C 1.813 176.697 174.900 -0.027 0.000 1.177 106 G CA 2.553 47.656 45.100 0.006 0.000 0.773 106 G HN 1.090 nan 8.290 nan 0.000 0.573 107 V N 0.803 120.695 119.914 -0.037 0.000 2.358 107 V HA -0.063 4.059 4.120 0.003 0.000 0.246 107 V C 2.683 178.712 176.094 -0.109 0.000 1.047 107 V CA 1.346 63.600 62.300 -0.077 0.000 1.035 107 V CB -0.449 31.329 31.823 -0.075 0.000 0.658 107 V HN 0.378 nan 8.190 nan 0.000 0.452 108 L N 0.163 121.301 121.223 -0.142 0.000 1.990 108 L HA -0.266 4.076 4.340 0.003 0.000 0.213 108 L C 2.832 179.621 176.870 -0.136 0.000 1.072 108 L CA 2.232 56.968 54.840 -0.174 0.000 0.755 108 L CB -0.419 41.456 42.059 -0.306 0.000 0.889 108 L HN 0.303 nan 8.230 nan 0.000 0.432 109 R N -0.263 120.160 120.500 -0.129 0.000 2.112 109 R HA -0.238 4.104 4.340 0.003 0.000 0.242 109 R C 2.057 178.332 176.300 -0.042 0.000 1.137 109 R CA 2.146 58.202 56.100 -0.074 0.000 0.944 109 R CB -0.197 30.075 30.300 -0.047 0.000 0.857 109 R HN 0.448 nan 8.270 nan 0.000 0.435 110 E N 0.000 120.175 120.200 -0.042 0.000 2.106 110 E HA -0.117 4.234 4.350 0.003 0.000 0.192 110 E C 2.164 178.759 176.600 -0.009 0.000 0.984 110 E CA 1.142 57.527 56.400 -0.025 0.000 0.806 110 E CB -0.256 29.412 29.700 -0.053 0.000 0.750 110 E HN 0.257 nan 8.360 nan 0.000 0.458 111 V N 1.900 121.777 119.914 -0.062 0.000 2.295 111 V HA -0.208 3.914 4.120 0.003 0.000 0.246 111 V C 2.692 178.786 176.094 0.000 0.000 1.049 111 V CA 1.832 64.084 62.300 -0.081 0.000 1.024 111 V CB -0.904 30.843 31.823 -0.126 0.000 0.648 111 V HN 0.222 nan 8.190 nan 0.000 0.447 112 V N -1.689 118.221 119.914 -0.007 0.000 3.141 112 V HA -0.117 4.005 4.120 0.003 0.000 0.265 112 V C 2.100 178.218 176.094 0.040 0.000 1.126 112 V CA 1.365 63.671 62.300 0.010 0.000 1.141 112 V CB -1.129 30.685 31.823 -0.016 0.000 0.743 112 V HN 0.510 nan 8.190 nan 0.000 0.492 113 K N -0.391 120.044 120.400 0.059 0.000 2.281 113 K HA -0.078 4.244 4.320 0.003 0.000 0.203 113 K C 0.621 177.230 176.600 0.014 0.000 1.046 113 K CA 0.834 57.141 56.287 0.033 0.000 0.938 113 K CB -0.337 32.173 32.500 0.017 0.000 0.737 113 K HN 0.656 nan 8.250 nan 0.000 0.458 114 H N 0.954 120.004 119.070 -0.034 0.000 2.800 114 H HA 0.038 4.596 4.556 0.003 0.000 0.291 114 H C -1.782 173.537 175.328 -0.016 0.000 1.076 114 H CA -1.713 54.320 56.048 -0.025 0.000 1.452 114 H CB 1.232 30.974 29.762 -0.033 0.000 1.461 114 H HN -0.044 nan 8.280 nan 0.000 0.488 115 P HA -0.197 nan 4.420 nan 0.000 0.218 115 P C 1.745 179.073 177.300 0.047 0.000 1.148 115 P CA 1.391 64.508 63.100 0.029 0.000 0.822 115 P CB 0.244 31.947 31.700 0.005 0.000 0.784 116 S N -1.151 114.592 115.700 0.072 0.000 2.400 116 S HA -0.080 4.392 4.470 0.003 0.000 0.232 116 S C 0.979 175.604 174.600 0.042 0.000 1.025 116 S CA 0.606 58.843 58.200 0.061 0.000 0.993 116 S CB -1.557 61.691 63.200 0.080 0.000 0.808 116 S HN -0.079 nan 8.310 nan 0.000 0.478 117 V N 2.841 122.784 119.914 0.049 0.000 2.485 117 V HA 0.142 4.263 4.120 0.003 0.000 0.287 117 V C 1.110 177.215 176.094 0.018 0.000 1.022 117 V CA 0.222 62.532 62.300 0.017 0.000 1.067 117 V CB 0.529 32.355 31.823 0.005 0.000 0.967 117 V HN 0.486 nan 8.190 nan 0.000 0.479 118 E N 2.457 122.665 120.200 0.014 0.000 2.201 118 E HA 0.081 4.433 4.350 0.003 0.000 0.193 118 E C 0.552 177.165 176.600 0.022 0.000 0.957 118 E CA 0.699 57.109 56.400 0.017 0.000 0.858 118 E CB 0.557 30.265 29.700 0.014 0.000 0.816 118 E HN 0.808 nan 8.360 nan 0.000 0.475 119 S N -0.418 115.300 115.700 0.030 0.000 2.556 119 S HA 0.582 5.053 4.470 0.003 0.000 0.271 119 S C -0.854 173.779 174.600 0.055 0.000 1.135 119 S CA -1.011 57.215 58.200 0.045 0.000 0.858 119 S CB 2.246 65.482 63.200 0.060 0.000 1.114 119 S HN -0.096 nan 8.310 nan 0.000 0.468 120 V N 1.956 121.896 119.914 0.044 0.000 2.482 120 V HA 0.474 4.596 4.120 0.003 0.000 0.295 120 V C -0.467 175.653 176.094 0.042 0.000 1.026 120 V CA -0.726 61.588 62.300 0.023 0.000 0.856 120 V CB 1.543 33.346 31.823 -0.033 0.000 1.001 120 V HN 0.860 nan 8.190 nan 0.000 0.424 121 V N 4.723 124.681 119.914 0.074 0.000 2.498 121 V HA 0.418 4.540 4.120 0.003 0.000 0.279 121 V C 0.048 176.099 176.094 -0.072 0.000 1.048 121 V CA -0.220 62.113 62.300 0.055 0.000 0.967 121 V CB 1.428 33.367 31.823 0.194 0.000 0.988 121 V HN 0.984 nan 8.190 nan 0.000 0.473 122 Q N 3.720 123.476 119.800 -0.074 0.000 2.330 122 Q HA 0.473 4.815 4.340 0.003 0.000 0.269 122 Q C -1.237 174.666 176.000 -0.162 0.000 1.022 122 Q CA -0.485 55.250 55.803 -0.113 0.000 0.796 122 Q CB 1.759 30.466 28.738 -0.053 0.000 1.271 122 Q HN 0.825 nan 8.270 nan 0.000 0.450 123 C N 4.498 123.630 119.300 -0.279 0.000 2.264 123 C HA 0.582 5.044 4.460 0.003 0.000 0.322 123 C C -0.763 174.120 174.990 -0.179 0.000 1.210 123 C CA -0.299 58.507 59.018 -0.354 0.000 1.539 123 C CB 0.161 27.384 27.740 -0.862 0.000 2.167 123 C HN 0.935 nan 8.230 nan 0.000 0.463 124 E N 4.117 124.250 120.200 -0.111 0.000 2.171 124 E HA 0.359 4.711 4.350 0.003 0.000 0.271 124 E C 0.272 176.800 176.600 -0.121 0.000 0.916 124 E CA -0.497 55.852 56.400 -0.084 0.000 0.774 124 E CB 1.139 30.823 29.700 -0.026 0.000 1.128 124 E HN 0.702 nan 8.360 nan 0.000 0.403 125 I N 2.341 122.802 120.570 -0.182 0.000 2.500 125 I HA 0.003 4.175 4.170 0.003 0.000 0.252 125 I C 0.081 175.974 176.117 -0.373 0.000 1.142 125 I CA 0.839 61.945 61.300 -0.324 0.000 1.451 125 I CB 0.514 38.228 38.000 -0.476 0.000 1.093 125 I HN 0.473 nan 8.210 nan 0.000 0.430 126 D N 0.830 121.089 120.400 -0.236 0.000 2.462 126 D HA 0.057 4.699 4.640 0.003 0.000 0.249 126 D C 0.840 177.134 176.300 -0.010 0.000 1.117 126 D CA -0.266 53.674 54.000 -0.101 0.000 0.900 126 D CB 0.718 41.492 40.800 -0.043 0.000 1.039 126 D HN 0.377 nan 8.370 nan 0.000 0.516 127 E N 1.269 121.474 120.200 0.009 0.000 2.396 127 E HA -0.178 4.173 4.350 0.003 0.000 0.200 127 E C 0.378 176.971 176.600 -0.011 0.000 1.023 127 E CA 0.536 56.927 56.400 -0.015 0.000 0.857 127 E CB 0.271 29.951 29.700 -0.033 0.000 0.775 127 E HN 0.307 nan 8.360 nan 0.000 0.525 128 D N 0.981 121.401 120.400 0.033 0.000 2.224 128 D HA -0.077 4.565 4.640 0.003 0.000 0.205 128 D C 2.039 178.345 176.300 0.011 0.000 0.965 128 D CA 0.610 54.630 54.000 0.032 0.000 0.852 128 D CB 0.073 40.923 40.800 0.082 0.000 0.947 128 D HN 0.100 nan 8.370 nan 0.000 0.494 129 V N 1.157 121.082 119.914 0.018 0.000 2.358 129 V HA -0.193 3.929 4.120 0.003 0.000 0.246 129 V C 2.487 178.574 176.094 -0.011 0.000 1.047 129 V CA 0.985 63.293 62.300 0.013 0.000 1.035 129 V CB -0.345 31.493 31.823 0.025 0.000 0.658 129 V HN 0.200 nan 8.190 nan 0.000 0.452 130 I N -0.181 120.363 120.570 -0.044 0.000 2.163 130 I HA -0.254 3.918 4.170 0.003 0.000 0.243 130 I C 2.766 178.787 176.117 -0.161 0.000 1.085 130 I CA 1.349 62.569 61.300 -0.133 0.000 1.347 130 I CB -0.482 37.369 38.000 -0.248 0.000 1.044 130 I HN 0.322 nan 8.210 nan 0.000 0.408 131 Q N 0.329 120.054 119.800 -0.124 0.000 2.079 131 Q HA -0.148 4.194 4.340 0.003 0.000 0.200 131 Q C 2.483 178.415 176.000 -0.113 0.000 0.974 131 Q CA 1.800 57.531 55.803 -0.120 0.000 0.840 131 Q CB -0.981 27.705 28.738 -0.087 0.000 0.898 131 Q HN 0.597 nan 8.270 nan 0.000 0.430 132 V N -0.565 119.296 119.914 -0.089 0.000 2.515 132 V HA -0.169 3.953 4.120 0.003 0.000 0.250 132 V C 1.952 178.066 176.094 0.033 0.000 1.058 132 V CA 2.159 64.424 62.300 -0.059 0.000 1.064 132 V CB -0.394 31.330 31.823 -0.165 0.000 0.675 132 V HN 0.156 nan 8.190 nan 0.000 0.461 133 S N -0.049 115.660 115.700 0.016 0.000 2.371 133 S HA -0.094 4.378 4.470 0.003 0.000 0.224 133 S C 1.913 176.527 174.600 0.024 0.000 1.029 133 S CA 1.719 59.952 58.200 0.055 0.000 0.978 133 S CB -0.343 62.908 63.200 0.086 0.000 0.833 133 S HN 0.683 nan 8.310 nan 0.000 0.466 134 K N 1.161 121.541 120.400 -0.033 0.000 2.103 134 K HA -0.129 4.193 4.320 0.003 0.000 0.207 134 K C 2.193 178.722 176.600 -0.118 0.000 1.048 134 K CA 1.308 57.560 56.287 -0.058 0.000 0.930 134 K CB -0.078 32.351 32.500 -0.117 0.000 0.716 134 K HN 0.192 nan 8.250 nan 0.000 0.444 135 K N -0.249 120.016 120.400 -0.225 0.000 2.044 135 K HA -0.061 4.260 4.320 0.003 0.000 0.204 135 K C 1.277 177.618 176.600 -0.431 0.000 1.049 135 K CA 1.288 57.305 56.287 -0.449 0.000 0.945 135 K CB 0.099 32.124 32.500 -0.792 0.000 0.724 135 K HN -0.022 nan 8.250 nan 0.000 0.440 136 F N -0.034 119.891 119.950 -0.043 0.000 2.720 136 F HA 0.291 4.820 4.527 0.003 0.000 0.301 136 F C 0.244 176.026 175.800 -0.030 0.000 1.103 136 F CA -0.018 57.959 58.000 -0.039 0.000 1.291 136 F CB 0.665 39.629 39.000 -0.059 0.000 1.086 136 F HN -0.128 nan 8.300 nan 0.000 0.592 137 L N 2.143 123.440 121.223 0.123 0.000 2.678 137 L HA 0.268 4.610 4.340 0.003 0.000 0.250 137 L C -1.702 175.207 176.870 0.065 0.000 1.455 137 L CA -1.001 53.891 54.840 0.087 0.000 0.823 137 L CB 0.808 42.917 42.059 0.083 0.000 1.107 137 L HN -0.207 nan 8.230 nan 0.000 0.514 138 P HA -0.073 nan 4.420 nan 0.000 0.223 138 P C 1.383 178.708 177.300 0.041 0.000 1.151 138 P CA 0.906 64.026 63.100 0.033 0.000 0.787 138 P CB 0.433 32.141 31.700 0.012 0.000 0.788 139 G N -0.695 108.133 108.800 0.046 0.000 2.623 139 G HA2 -0.062 3.900 3.960 0.003 0.000 0.214 139 G HA3 -0.062 3.900 3.960 0.003 0.000 0.214 139 G C 1.456 176.386 174.900 0.050 0.000 1.138 139 G CA 0.254 45.380 45.100 0.044 0.000 0.794 139 G HN 0.190 nan 8.290 nan 0.000 0.535 140 M N 0.427 120.063 119.600 0.060 0.000 2.412 140 M HA 0.229 4.711 4.480 0.003 0.000 0.263 140 M C 2.821 179.152 176.300 0.053 0.000 1.122 140 M CA 0.939 56.273 55.300 0.058 0.000 1.179 140 M CB 0.156 32.801 32.600 0.074 0.000 1.335 140 M HN 0.185 nan 8.290 nan 0.000 0.465 141 A N 0.438 123.319 122.820 0.101 0.000 2.216 141 A HA -0.056 4.266 4.320 0.003 0.000 0.214 141 A C 2.031 179.712 177.584 0.162 0.000 1.160 141 A CA 0.662 52.821 52.037 0.202 0.000 0.725 141 A CB -1.076 18.050 19.000 0.210 0.000 0.784 141 A HN 0.535 nan 8.150 nan 0.000 0.472 142 I N -0.262 120.349 120.570 0.068 0.000 2.530 142 I HA -0.230 3.942 4.170 0.003 0.000 0.257 142 I C 2.234 178.348 176.117 -0.004 0.000 1.179 142 I CA 1.089 62.412 61.300 0.039 0.000 1.440 142 I CB -0.264 37.748 38.000 0.021 0.000 1.087 142 I HN 0.392 nan 8.210 nan 0.000 0.440 143 G N 0.050 108.799 108.800 -0.085 0.000 2.469 143 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 143 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 143 G C 1.310 176.070 174.900 -0.233 0.000 1.136 143 G CA 0.865 45.841 45.100 -0.207 0.000 0.759 143 G HN 0.483 nan 8.290 nan 0.000 0.562 144 Y N 1.385 121.682 120.300 -0.005 0.000 2.483 144 Y HA -0.061 4.491 4.550 0.003 0.000 0.291 144 Y C 3.072 178.969 175.900 -0.006 0.000 1.143 144 Y CA 0.889 58.985 58.100 -0.007 0.000 1.289 144 Y CB 0.118 38.571 38.460 -0.012 0.000 0.983 144 Y HN 0.150 nan 8.280 nan 0.000 0.556 145 S N -0.874 114.889 115.700 0.104 0.000 2.447 145 S HA -0.121 4.351 4.470 0.003 0.000 0.233 145 S C 1.092 175.713 174.600 0.035 0.000 1.006 145 S CA 0.449 58.685 58.200 0.059 0.000 0.957 145 S CB -0.255 62.967 63.200 0.037 0.000 0.773 145 S HN 0.285 nan 8.310 nan 0.000 0.507 146 S N 1.958 117.667 115.700 0.016 0.000 2.533 146 S HA 0.091 4.563 4.470 0.003 0.000 0.282 146 S C 1.434 176.044 174.600 0.018 0.000 1.304 146 S CA -0.032 58.170 58.200 0.004 0.000 1.063 146 S CB 0.647 63.834 63.200 -0.021 0.000 0.881 146 S HN 0.469 nan 8.310 nan 0.000 0.493 147 S N 4.500 120.210 115.700 0.016 0.000 2.469 147 S HA -0.062 4.410 4.470 0.003 0.000 0.238 147 S C 1.264 175.876 174.600 0.021 0.000 0.998 147 S CA 0.741 58.952 58.200 0.020 0.000 0.957 147 S CB -0.279 62.930 63.200 0.016 0.000 0.764 147 S HN 0.827 nan 8.310 nan 0.000 0.514 148 K N 0.193 120.602 120.400 0.015 0.000 2.365 148 K HA 0.247 4.569 4.320 0.003 0.000 0.197 148 K C 0.378 176.992 176.600 0.023 0.000 1.042 148 K CA -0.123 56.174 56.287 0.017 0.000 0.987 148 K CB -0.238 32.267 32.500 0.009 0.000 0.779 148 K HN 0.361 nan 8.250 nan 0.000 0.484 149 L N 1.616 122.852 121.223 0.022 0.000 2.416 149 L HA 0.056 4.398 4.340 0.003 0.000 0.272 149 L C -0.632 176.272 176.870 0.056 0.000 1.161 149 L CA 0.992 55.851 54.840 0.031 0.000 0.845 149 L CB 1.064 43.144 42.059 0.035 0.000 1.119 149 L HN -0.145 nan 8.230 nan 0.000 0.464 150 T N 6.754 121.348 114.554 0.067 0.000 2.912 150 T HA 0.377 4.729 4.350 0.003 0.000 0.326 150 T C -0.695 174.060 174.700 0.093 0.000 1.080 150 T CA -0.291 61.863 62.100 0.090 0.000 1.000 150 T CB 0.465 69.400 68.868 0.113 0.000 1.008 150 T HN 0.522 nan 8.240 nan 0.000 0.473 151 L N 4.226 125.504 121.223 0.093 0.000 2.326 151 L HA 0.507 4.849 4.340 0.003 0.000 0.278 151 L C -0.286 176.633 176.870 0.082 0.000 1.092 151 L CA 0.011 54.903 54.840 0.086 0.000 0.810 151 L CB 0.483 42.605 42.059 0.106 0.000 1.153 151 L HN 0.595 nan 8.230 nan 0.000 0.439 152 H N 3.277 122.299 119.070 -0.080 0.000 2.821 152 H HA 0.616 5.174 4.556 0.003 0.000 0.373 152 H C -1.524 173.727 175.328 -0.129 0.000 1.165 152 H CA -0.755 55.224 56.048 -0.115 0.000 1.154 152 H CB 2.274 31.870 29.762 -0.275 0.000 1.765 152 H HN 0.461 nan 8.280 nan 0.000 0.549 153 V N 2.287 122.071 119.914 -0.216 0.000 2.495 153 V HA 0.674 4.796 4.120 0.003 0.000 0.298 153 V C 0.468 176.545 176.094 -0.028 0.000 1.031 153 V CA 0.147 62.383 62.300 -0.108 0.000 0.871 153 V CB 1.095 32.859 31.823 -0.100 0.000 0.988 153 V HN 1.059 nan 8.190 nan 0.000 0.432 154 G N 3.384 112.171 108.800 -0.021 0.000 2.369 154 G HA2 0.203 4.165 3.960 0.003 0.000 0.293 154 G HA3 0.203 4.165 3.960 0.003 0.000 0.293 154 G C -1.593 173.308 174.900 0.002 0.000 1.301 154 G CA -0.661 44.456 45.100 0.029 0.000 0.913 154 G HN 0.757 nan 8.290 nan 0.000 0.540 155 D N 0.184 120.622 120.400 0.063 0.000 2.358 155 D HA 0.459 5.101 4.640 0.003 0.000 0.258 155 D C 1.638 178.035 176.300 0.162 0.000 1.223 155 D CA 1.045 55.090 54.000 0.075 0.000 0.886 155 D CB 0.911 41.785 40.800 0.125 0.000 1.120 155 D HN 0.806 nan 8.370 nan 0.000 0.482 156 G N 3.407 112.273 108.800 0.109 0.000 2.448 156 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 156 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 156 G C 1.219 176.313 174.900 0.323 0.000 1.127 156 G CA 0.270 45.485 45.100 0.191 0.000 0.766 156 G HN 0.584 nan 8.290 nan 0.000 0.552 157 F N 1.651 121.667 119.950 0.109 0.000 2.026 157 F HA -0.090 4.439 4.527 0.003 0.000 0.296 157 F C 2.693 178.606 175.800 0.188 0.000 1.133 157 F CA 2.037 60.133 58.000 0.160 0.000 1.188 157 F CB 0.047 39.065 39.000 0.030 0.000 0.968 157 F HN 0.077 nan 8.300 nan 0.000 0.476 158 E N -0.104 120.283 120.200 0.311 0.000 2.153 158 E HA -0.243 4.109 4.350 0.003 0.000 0.194 158 E C 2.094 178.762 176.600 0.114 0.000 0.988 158 E CA 1.235 57.747 56.400 0.186 0.000 0.811 158 E CB -0.995 28.854 29.700 0.248 0.000 0.746 158 E HN 0.558 nan 8.360 nan 0.000 0.466 159 F N 1.081 121.065 119.950 0.057 0.000 2.171 159 F HA -0.194 4.335 4.527 0.003 0.000 0.300 159 F C 2.329 178.120 175.800 -0.015 0.000 1.090 159 F CA 1.200 59.217 58.000 0.028 0.000 1.293 159 F CB -0.125 38.897 39.000 0.036 0.000 1.013 159 F HN -0.038 nan 8.300 nan 0.000 0.486 160 M N 1.112 120.673 119.600 -0.065 0.000 2.149 160 M HA -0.195 4.287 4.480 0.003 0.000 0.261 160 M C 1.912 178.053 176.300 -0.265 0.000 1.064 160 M CA 1.779 56.976 55.300 -0.172 0.000 1.102 160 M CB -0.580 31.962 32.600 -0.096 0.000 1.369 160 M HN 0.048 nan 8.290 nan 0.000 0.408 161 K N -0.595 119.657 120.400 -0.247 0.000 2.281 161 K HA -0.176 4.146 4.320 0.003 0.000 0.203 161 K C 1.752 178.241 176.600 -0.185 0.000 1.046 161 K CA 1.250 57.421 56.287 -0.193 0.000 0.938 161 K CB -0.225 32.190 32.500 -0.142 0.000 0.737 161 K HN 0.594 nan 8.250 nan 0.000 0.458 162 Q N 0.325 119.961 119.800 -0.273 0.000 2.451 162 Q HA 0.003 4.345 4.340 0.003 0.000 0.206 162 Q C -0.358 175.490 176.000 -0.254 0.000 0.947 162 Q CA 0.414 56.060 55.803 -0.261 0.000 0.937 162 Q CB 0.106 28.631 28.738 -0.356 0.000 1.025 162 Q HN 0.318 nan 8.270 nan 0.000 0.511 163 N N 1.053 119.601 118.700 -0.253 0.000 2.321 163 N HA 0.262 5.003 4.740 0.003 0.000 0.299 163 N C -1.349 174.090 175.510 -0.119 0.000 1.048 163 N CA -0.473 52.468 53.050 -0.181 0.000 0.836 163 N CB 1.641 40.076 38.487 -0.087 0.000 1.269 163 N HN -0.064 nan 8.380 nan 0.000 0.486 164 Q N 1.560 121.288 119.800 -0.121 0.000 2.263 164 Q HA 0.223 4.565 4.340 0.003 0.000 0.266 164 Q C -1.540 174.402 176.000 -0.097 0.000 1.002 164 Q CA -0.380 55.371 55.803 -0.086 0.000 0.790 164 Q CB 0.952 29.645 28.738 -0.074 0.000 1.272 164 Q HN 0.638 nan 8.270 nan 0.000 0.435 165 D N 2.272 122.633 120.400 -0.065 0.000 2.800 165 D HA -0.230 4.412 4.640 0.003 0.000 0.232 165 D C -0.331 175.892 176.300 -0.128 0.000 1.137 165 D CA 1.302 55.264 54.000 -0.063 0.000 0.718 165 D CB -0.815 39.953 40.800 -0.053 0.000 1.084 165 D HN 0.623 nan 8.370 nan 0.000 0.432 166 A N -1.031 121.660 122.820 -0.215 0.000 2.055 166 A HA 0.406 4.728 4.320 0.003 0.000 0.205 166 A C 0.480 177.673 177.584 -0.651 0.000 1.235 166 A CA 0.193 51.922 52.037 -0.513 0.000 0.822 166 A CB 0.390 18.903 19.000 -0.811 0.000 0.903 166 A HN 0.149 nan 8.150 nan 0.000 0.473 167 F N 0.174 120.108 119.950 -0.027 0.000 2.508 167 F HA 0.391 4.920 4.527 0.003 0.000 0.325 167 F C 0.607 176.384 175.800 -0.038 0.000 1.090 167 F CA -1.147 56.832 58.000 -0.035 0.000 0.945 167 F CB 1.343 40.324 39.000 -0.032 0.000 1.156 167 F HN 0.006 nan 8.300 nan 0.000 0.463 168 D N 0.806 121.262 120.400 0.094 0.000 2.149 168 D HA 0.018 4.660 4.640 0.003 0.000 0.201 168 D C 0.116 176.366 176.300 -0.084 0.000 0.972 168 D CA 1.492 55.441 54.000 -0.085 0.000 0.835 168 D CB 0.437 41.002 40.800 -0.392 0.000 0.966 168 D HN 0.077 nan 8.370 nan 0.000 0.476 169 V N 0.874 120.764 119.914 -0.041 0.000 2.888 169 V HA 0.400 4.522 4.120 0.003 0.000 0.309 169 V C -0.556 175.490 176.094 -0.080 0.000 1.114 169 V CA -0.754 61.514 62.300 -0.054 0.000 0.940 169 V CB 2.970 34.718 31.823 -0.124 0.000 1.021 169 V HN -0.123 nan 8.190 nan 0.000 0.426 170 I N 4.637 125.149 120.570 -0.097 0.000 2.533 170 I HA 0.562 4.734 4.170 0.003 0.000 0.290 170 I C -1.038 174.999 176.117 -0.133 0.000 1.056 170 I CA -0.398 60.798 61.300 -0.172 0.000 1.057 170 I CB 2.165 40.053 38.000 -0.185 0.000 1.240 170 I HN 0.418 nan 8.210 nan 0.000 0.423 171 I N 4.772 125.258 120.570 -0.140 0.000 2.433 171 I HA 0.366 4.538 4.170 0.003 0.000 0.292 171 I C -0.439 175.643 176.117 -0.058 0.000 1.001 171 I CA -0.284 60.956 61.300 -0.100 0.000 1.119 171 I CB 2.177 40.101 38.000 -0.126 0.000 1.289 171 I HN 0.464 nan 8.210 nan 0.000 0.438 172 T N 3.254 117.808 114.554 -0.001 0.000 2.788 172 T HA 0.215 4.567 4.350 0.003 0.000 0.296 172 T C -0.692 174.056 174.700 0.080 0.000 1.009 172 T CA -0.388 61.737 62.100 0.041 0.000 0.949 172 T CB 0.740 69.666 68.868 0.097 0.000 0.946 172 T HN 0.453 nan 8.240 nan 0.000 0.453 173 D N 3.048 123.497 120.400 0.081 0.000 2.458 173 D HA 0.318 4.960 4.640 0.003 0.000 0.258 173 D C 0.093 176.460 176.300 0.110 0.000 1.134 173 D CA -0.458 53.647 54.000 0.174 0.000 0.915 173 D CB 0.380 41.290 40.800 0.184 0.000 1.028 173 D HN 0.456 nan 8.370 nan 0.000 0.508 174 S N 1.671 117.424 115.700 0.089 0.000 2.690 174 S HA 0.707 5.178 4.470 0.003 0.000 0.291 174 S C 0.591 175.238 174.600 0.077 0.000 1.138 174 S CA -0.538 57.680 58.200 0.030 0.000 1.013 174 S CB 1.303 64.450 63.200 -0.088 0.000 1.053 174 S HN 0.365 nan 8.310 nan 0.000 0.539 175 S N 1.325 117.064 115.700 0.065 0.000 2.602 175 S HA 0.308 4.780 4.470 0.003 0.000 0.257 175 S C -0.412 174.301 174.600 0.187 0.000 1.250 175 S CA -0.336 57.919 58.200 0.090 0.000 0.986 175 S CB -0.659 62.579 63.200 0.064 0.000 1.040 175 S HN 0.794 nan 8.310 nan 0.000 0.562 176 D N 1.534 122.036 120.400 0.171 0.000 2.348 176 D HA 0.377 5.019 4.640 0.003 0.000 0.249 176 D C -1.997 174.416 176.300 0.188 0.000 1.110 176 D CA -1.638 52.474 54.000 0.188 0.000 0.967 176 D CB 0.411 41.282 40.800 0.119 0.000 1.139 176 D HN 0.362 nan 8.370 nan 0.000 0.466 177 P HA 0.036 nan 4.420 nan 0.000 0.258 177 P C -0.722 176.527 177.300 -0.085 0.000 1.559 177 P CA 0.410 63.378 63.100 -0.220 0.000 0.855 177 P CB -0.200 30.944 31.700 -0.926 0.000 1.594 178 M N -2.387 117.210 119.600 -0.006 0.000 2.796 178 M HA 0.648 5.130 4.480 0.003 0.000 0.303 178 M C 0.706 177.034 176.300 0.047 0.000 1.240 178 M CA -0.520 54.779 55.300 -0.003 0.000 0.831 178 M CB 0.551 33.139 32.600 -0.020 0.000 1.750 178 M HN 0.054 nan 8.290 nan 0.000 0.484 179 G N 1.478 110.306 108.800 0.047 0.000 2.622 179 G HA2 -0.198 3.764 3.960 0.003 0.000 0.272 179 G HA3 -0.198 3.764 3.960 0.003 0.000 0.272 179 G C -1.874 173.079 174.900 0.089 0.000 1.308 179 G CA 0.075 45.220 45.100 0.075 0.000 0.919 179 G HN 0.694 nan 8.290 nan 0.000 0.565 180 P HA 0.063 nan 4.420 nan 0.000 0.230 180 P C 1.489 178.807 177.300 0.030 0.000 1.158 180 P CA 1.976 65.122 63.100 0.076 0.000 0.769 180 P CB -0.179 31.549 31.700 0.048 0.000 0.807 181 A N 0.118 122.976 122.820 0.063 0.000 2.206 181 A HA -0.083 4.239 4.320 0.003 0.000 0.211 181 A C 2.260 179.931 177.584 0.145 0.000 1.158 181 A CA 0.443 52.513 52.037 0.055 0.000 0.761 181 A CB -1.058 18.030 19.000 0.148 0.000 0.801 181 A HN 0.127 nan 8.150 nan 0.000 0.473 182 E N 0.939 121.240 120.200 0.169 0.000 2.070 182 E HA -0.239 4.113 4.350 0.003 0.000 0.197 182 E C 2.186 178.813 176.600 0.045 0.000 1.004 182 E CA 1.842 58.350 56.400 0.179 0.000 0.805 182 E CB -0.079 29.662 29.700 0.068 0.000 0.744 182 E HN 0.775 nan 8.360 nan 0.000 0.451 183 S N 0.586 116.235 115.700 -0.084 0.000 2.400 183 S HA -0.157 4.315 4.470 0.003 0.000 0.232 183 S C 2.024 176.428 174.600 -0.325 0.000 1.025 183 S CA 1.066 59.107 58.200 -0.266 0.000 0.993 183 S CB -0.559 62.518 63.200 -0.205 0.000 0.808 183 S HN 0.290 nan 8.310 nan 0.000 0.478 184 L N -0.845 120.169 121.223 -0.349 0.000 2.478 184 L HA 0.210 4.552 4.340 0.003 0.000 0.223 184 L C 1.382 177.922 176.870 -0.550 0.000 1.140 184 L CA 0.557 54.975 54.840 -0.704 0.000 0.842 184 L CB -0.548 40.969 42.059 -0.904 0.000 0.953 184 L HN 0.216 nan 8.230 nan 0.000 0.452 185 F N 0.112 120.004 119.950 -0.097 0.000 2.765 185 F HA 0.108 4.637 4.527 0.003 0.000 0.302 185 F C 1.045 176.859 175.800 0.023 0.000 1.111 185 F CA -0.277 57.724 58.000 0.002 0.000 1.359 185 F CB -0.178 38.814 39.000 -0.013 0.000 1.097 185 F HN -0.136 nan 8.300 nan 0.000 0.577 186 K N 1.536 122.001 120.400 0.108 0.000 2.402 186 K HA 0.014 4.336 4.320 0.003 0.000 0.285 186 K C 0.892 177.646 176.600 0.256 0.000 1.054 186 K CA -0.022 56.328 56.287 0.107 0.000 1.001 186 K CB 0.594 33.081 32.500 -0.021 0.000 0.946 186 K HN 0.168 nan 8.250 nan 0.000 0.473 187 E N 1.184 121.456 120.200 0.119 0.000 2.147 187 E HA -0.296 4.055 4.350 0.003 0.000 0.199 187 E C 1.690 178.502 176.600 0.354 0.000 1.005 187 E CA 1.539 57.939 56.400 -0.000 0.000 0.810 187 E CB -0.267 29.006 29.700 -0.711 0.000 0.736 187 E HN 0.562 nan 8.360 nan 0.000 0.460 188 S N -0.390 115.525 115.700 0.358 0.000 2.413 188 S HA -0.321 4.151 4.470 0.003 0.000 0.237 188 S C 1.761 176.638 174.600 0.462 0.000 1.044 188 S CA 1.369 59.830 58.200 0.435 0.000 1.024 188 S CB -0.527 62.926 63.200 0.421 0.000 0.829 188 S HN 0.522 nan 8.310 nan 0.000 0.475 189 Y N 0.683 121.233 120.300 0.418 0.000 2.256 189 Y HA -0.173 4.378 4.550 0.003 0.000 0.288 189 Y C 1.713 177.690 175.900 0.128 0.000 1.155 189 Y CA 1.756 59.995 58.100 0.231 0.000 1.203 189 Y CB -0.747 37.868 38.460 0.258 0.000 0.980 189 Y HN 0.425 nan 8.280 nan 0.000 0.530 190 Y N -0.139 120.316 120.300 0.259 0.000 2.200 190 Y HA -0.241 4.311 4.550 0.003 0.000 0.290 190 Y C 2.846 178.846 175.900 0.166 0.000 1.137 190 Y CA 1.933 60.187 58.100 0.257 0.000 1.163 190 Y CB -0.566 38.220 38.460 0.544 0.000 0.988 190 Y HN 0.151 nan 8.280 nan 0.000 0.518 191 Q N 0.850 120.815 119.800 0.275 0.000 2.084 191 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 191 Q C 2.122 178.122 176.000 0.000 0.000 0.978 191 Q CA 1.528 57.378 55.803 0.078 0.000 0.844 191 Q CB -0.406 28.386 28.738 0.090 0.000 0.898 191 Q HN 0.560 nan 8.270 nan 0.000 0.426 192 L N 0.030 121.231 121.223 -0.037 0.000 2.012 192 L HA -0.243 4.099 4.340 0.003 0.000 0.210 192 L C 2.822 179.595 176.870 -0.162 0.000 1.073 192 L CA 1.430 56.186 54.840 -0.140 0.000 0.748 192 L CB -0.560 41.349 42.059 -0.250 0.000 0.891 192 L HN 0.254 nan 8.230 nan 0.000 0.431 193 M N -0.360 119.090 119.600 -0.251 0.000 2.080 193 M HA -0.259 4.223 4.480 0.003 0.000 0.260 193 M C 2.426 178.747 176.300 0.034 0.000 1.068 193 M CA 1.765 56.954 55.300 -0.184 0.000 1.109 193 M CB -0.509 31.892 32.600 -0.330 0.000 1.342 193 M HN 0.172 nan 8.290 nan 0.000 0.405 194 K N 0.089 120.569 120.400 0.133 0.000 2.044 194 K HA -0.183 4.139 4.320 0.003 0.000 0.210 194 K C 1.766 178.398 176.600 0.054 0.000 1.049 194 K CA 2.144 58.519 56.287 0.147 0.000 0.927 194 K CB -0.124 32.307 32.500 -0.115 0.000 0.713 194 K HN 0.276 nan 8.250 nan 0.000 0.443 195 T N 0.568 115.119 114.554 -0.005 0.000 2.746 195 T HA -0.112 4.240 4.350 0.003 0.000 0.267 195 T C 1.845 176.543 174.700 -0.002 0.000 1.039 195 T CA 1.313 63.402 62.100 -0.018 0.000 1.142 195 T CB -0.304 68.538 68.868 -0.044 0.000 0.866 195 T HN 0.433 nan 8.240 nan 0.000 0.444 196 A N 0.866 123.692 122.820 0.010 0.000 2.019 196 A HA 0.136 4.458 4.320 0.003 0.000 0.219 196 A C 1.112 178.782 177.584 0.143 0.000 1.164 196 A CA 0.735 52.815 52.037 0.073 0.000 0.644 196 A CB -0.674 18.391 19.000 0.108 0.000 0.805 196 A HN 0.464 nan 8.150 nan 0.000 0.449 197 L N 0.664 121.964 121.223 0.129 0.000 2.397 197 L HA 0.118 4.460 4.340 0.003 0.000 0.271 197 L C 0.602 177.527 176.870 0.091 0.000 1.148 197 L CA -0.517 54.411 54.840 0.148 0.000 0.825 197 L CB 0.704 42.865 42.059 0.170 0.000 1.117 197 L HN 0.279 nan 8.230 nan 0.000 0.456 198 K N 1.616 122.066 120.400 0.084 0.000 2.274 198 K HA -0.093 4.229 4.320 0.003 0.000 0.255 198 K C 1.282 177.926 176.600 0.075 0.000 1.005 198 K CA 0.192 56.514 56.287 0.058 0.000 0.864 198 K CB 0.357 32.892 32.500 0.059 0.000 1.013 198 K HN 0.687 nan 8.250 nan 0.000 0.519 199 E N 0.945 121.175 120.200 0.051 0.000 2.153 199 E HA -0.213 4.139 4.350 0.003 0.000 0.194 199 E C 0.272 176.908 176.600 0.060 0.000 0.988 199 E CA 1.635 58.062 56.400 0.046 0.000 0.811 199 E CB -0.069 29.644 29.700 0.021 0.000 0.746 199 E HN 0.573 nan 8.360 nan 0.000 0.466 200 D N 0.792 121.233 120.400 0.069 0.000 2.593 200 D HA 0.174 4.816 4.640 0.003 0.000 0.241 200 D C 0.502 176.872 176.300 0.117 0.000 1.257 200 D CA -0.236 53.791 54.000 0.045 0.000 0.828 200 D CB 0.036 40.821 40.800 -0.025 0.000 1.049 200 D HN 0.164 nan 8.370 nan 0.000 0.490 201 G N 0.275 109.183 108.800 0.181 0.000 2.539 201 G HA2 0.479 4.441 3.960 0.003 0.000 0.258 201 G HA3 0.479 4.441 3.960 0.003 0.000 0.258 201 G C 0.112 175.145 174.900 0.221 0.000 1.202 201 G CA -0.281 44.963 45.100 0.240 0.000 0.851 201 G HN 0.306 nan 8.290 nan 0.000 0.556 202 V N -0.441 119.617 119.914 0.240 0.000 2.914 202 V HA 0.898 5.020 4.120 0.003 0.000 0.314 202 V C -0.504 175.658 176.094 0.113 0.000 1.084 202 V CA -1.102 61.330 62.300 0.220 0.000 0.963 202 V CB 1.458 33.486 31.823 0.343 0.000 1.025 202 V HN 1.140 nan 8.190 nan 0.000 0.432 203 L N 1.548 122.799 121.223 0.047 0.000 2.393 203 L HA 1.010 5.352 4.340 0.003 0.000 0.260 203 L C -0.670 176.163 176.870 -0.061 0.000 1.002 203 L CA -0.464 54.356 54.840 -0.033 0.000 0.818 203 L CB 1.551 43.563 42.059 -0.080 0.000 1.369 203 L HN 0.963 nan 8.230 nan 0.000 0.412 204 C N 1.623 120.885 119.300 -0.064 0.000 2.431 204 C HA 0.900 5.361 4.460 0.003 0.000 0.321 204 C C -0.427 174.578 174.990 0.025 0.000 1.202 204 C CA -0.275 58.711 59.018 -0.053 0.000 1.398 204 C CB 0.195 27.858 27.740 -0.129 0.000 2.047 204 C HN 1.042 nan 8.230 nan 0.000 0.465 205 C N 3.727 123.106 119.300 0.131 0.000 2.707 205 C HA 0.507 4.969 4.460 0.003 0.000 0.313 205 C C -0.211 174.946 174.990 0.278 0.000 1.209 205 C CA -0.454 58.681 59.018 0.195 0.000 1.635 205 C CB 1.644 29.540 27.740 0.259 0.000 2.206 205 C HN 0.910 nan 8.230 nan 0.000 0.485 206 Q N 0.658 120.627 119.800 0.283 0.000 2.300 206 Q HA 0.328 4.670 4.340 0.003 0.000 0.280 206 Q C 0.735 176.863 176.000 0.213 0.000 1.033 206 Q CA 0.478 56.434 55.803 0.255 0.000 0.903 206 Q CB 0.566 29.495 28.738 0.318 0.000 1.195 206 Q HN 1.031 nan 8.270 nan 0.000 0.386 207 G N 3.033 111.884 108.800 0.084 0.000 3.863 207 G HA2 0.214 4.176 3.960 0.003 0.000 0.290 207 G HA3 0.214 4.176 3.960 0.003 0.000 0.290 207 G C -0.730 174.351 174.900 0.302 0.000 1.018 207 G CA 0.011 45.246 45.100 0.225 0.000 0.824 207 G HN 0.769 nan 8.290 nan 0.000 0.507 208 E N -1.405 118.926 120.200 0.218 0.000 8.070 208 E HA -0.197 4.155 4.350 0.003 0.000 0.467 208 E C -0.343 176.405 176.600 0.246 0.000 0.799 208 E CA 0.103 56.638 56.400 0.225 0.000 1.432 208 E CB -1.157 28.665 29.700 0.203 0.000 0.984 208 E HN 0.379 nan 8.360 nan 0.000 0.262 209 C N 5.547 124.979 119.300 0.219 0.000 2.394 209 C HA 0.337 4.799 4.460 0.003 0.000 0.362 209 C C 1.925 177.035 174.990 0.199 0.000 1.268 209 C CA 0.559 59.703 59.018 0.210 0.000 1.828 209 C CB -0.224 27.620 27.740 0.175 0.000 2.442 209 C HN 0.667 nan 8.230 nan 0.000 0.549 210 Q N 2.798 122.699 119.800 0.169 0.000 2.369 210 Q HA -0.116 4.226 4.340 0.003 0.000 0.206 210 Q C 0.964 177.041 176.000 0.129 0.000 0.963 210 Q CA 1.501 57.322 55.803 0.031 0.000 0.894 210 Q CB -0.084 28.550 28.738 -0.173 0.000 0.965 210 Q HN 0.945 nan 8.270 nan 0.000 0.475 211 W N 0.420 121.805 121.300 0.142 0.000 3.047 211 W HA 0.272 4.932 4.660 -0.000 0.000 0.250 211 W C 1.466 177.957 176.519 -0.047 0.000 1.314 211 W CA 0.120 57.509 57.345 0.073 0.000 1.540 211 W CB 0.453 29.942 29.460 0.049 0.000 1.127 211 W HN 0.098 nan 8.180 nan 0.000 0.679 212 L N -2.468 118.839 121.223 0.140 0.000 2.600 212 L HA 0.184 4.526 4.340 0.003 0.000 0.213 212 L C 0.052 176.670 176.870 -0.420 0.000 1.045 212 L CA 0.600 55.372 54.840 -0.114 0.000 0.863 212 L CB 0.195 42.224 42.059 -0.049 0.000 1.189 212 L HN -0.173 nan 8.230 nan 0.000 0.484 213 H N -0.905 118.219 119.070 0.091 0.000 2.712 213 H HA 0.131 4.690 4.556 0.005 0.000 0.226 213 H C 0.668 176.004 175.328 0.013 0.000 1.422 213 H CA -0.286 55.792 56.048 0.051 0.000 1.270 213 H CB 0.996 30.792 29.762 0.057 0.000 1.891 213 H HN -0.061 nan 8.280 nan 0.000 0.518 214 L N 1.383 122.645 121.223 0.065 0.000 2.079 214 L HA -0.173 4.169 4.340 0.003 0.000 0.210 214 L C 2.021 178.889 176.870 -0.004 0.000 1.081 214 L CA 2.163 57.004 54.840 0.002 0.000 0.752 214 L CB -0.167 41.909 42.059 0.028 0.000 0.896 214 L HN 0.573 nan 8.230 nan 0.000 0.433 215 D N -0.399 120.019 120.400 0.032 0.000 2.158 215 D HA -0.293 4.349 4.640 0.003 0.000 0.197 215 D C 2.037 178.354 176.300 0.029 0.000 0.995 215 D CA 2.146 56.164 54.000 0.029 0.000 0.846 215 D CB -0.886 39.938 40.800 0.040 0.000 0.941 215 D HN 0.493 nan 8.370 nan 0.000 0.456 216 L N -0.248 121.008 121.223 0.054 0.000 2.141 216 L HA -0.007 4.334 4.340 0.003 0.000 0.209 216 L C 2.743 179.625 176.870 0.020 0.000 1.094 216 L CA 0.596 55.458 54.840 0.037 0.000 0.763 216 L CB -0.367 41.712 42.059 0.032 0.000 0.908 216 L HN -0.009 nan 8.230 nan 0.000 0.437 217 I N -0.085 120.474 120.570 -0.018 0.000 2.315 217 I HA -0.254 3.918 4.170 0.003 0.000 0.248 217 I C 2.668 178.744 176.117 -0.068 0.000 1.117 217 I CA 1.172 62.417 61.300 -0.091 0.000 1.404 217 I CB -0.255 37.547 38.000 -0.330 0.000 1.071 217 I HN 0.199 nan 8.210 nan 0.000 0.419 218 K N 1.249 121.616 120.400 -0.054 0.000 2.026 218 K HA -0.187 4.135 4.320 0.003 0.000 0.208 218 K C 2.022 178.633 176.600 0.017 0.000 1.048 218 K CA 1.493 57.766 56.287 -0.024 0.000 0.929 218 K CB 0.029 32.518 32.500 -0.020 0.000 0.713 218 K HN 0.295 nan 8.250 nan 0.000 0.439 219 E N 0.154 120.370 120.200 0.027 0.000 2.058 219 E HA -0.255 4.097 4.350 0.003 0.000 0.194 219 E C 2.017 178.668 176.600 0.085 0.000 0.997 219 E CA 1.545 57.976 56.400 0.051 0.000 0.801 219 E CB -0.166 29.553 29.700 0.032 0.000 0.746 219 E HN 0.243 nan 8.360 nan 0.000 0.450 220 M N 1.054 120.693 119.600 0.064 0.000 2.086 220 M HA -0.150 4.332 4.480 0.003 0.000 0.261 220 M C 2.176 178.534 176.300 0.096 0.000 1.067 220 M CA 1.627 56.975 55.300 0.080 0.000 1.116 220 M CB -0.191 32.442 32.600 0.055 0.000 1.348 220 M HN -0.149 nan 8.290 nan 0.000 0.407 221 R N -0.530 120.011 120.500 0.068 0.000 2.091 221 R HA -0.177 4.164 4.340 0.003 0.000 0.238 221 R C 2.180 178.529 176.300 0.083 0.000 1.136 221 R CA 2.074 58.218 56.100 0.073 0.000 0.959 221 R CB -0.269 30.065 30.300 0.056 0.000 0.856 221 R HN 0.582 nan 8.270 nan 0.000 0.437 222 Q N -0.857 118.996 119.800 0.087 0.000 2.079 222 Q HA -0.194 4.148 4.340 0.003 0.000 0.200 222 Q C 1.923 177.986 176.000 0.105 0.000 0.974 222 Q CA 1.731 57.586 55.803 0.086 0.000 0.840 222 Q CB -0.190 28.598 28.738 0.084 0.000 0.898 222 Q HN 0.377 nan 8.270 nan 0.000 0.430 223 F N 0.549 120.506 119.950 0.011 0.000 2.075 223 F HA -0.280 4.249 4.527 0.003 0.000 0.297 223 F C 2.203 178.021 175.800 0.030 0.000 1.113 223 F CA 1.377 59.383 58.000 0.012 0.000 1.218 223 F CB -0.299 38.698 39.000 -0.005 0.000 0.984 223 F HN 0.060 nan 8.300 nan 0.000 0.472 224 C N 0.545 119.816 119.300 -0.049 0.000 2.425 224 C HA -0.180 4.282 4.460 0.003 0.000 0.277 224 C C 2.655 177.695 174.990 0.083 0.000 1.280 224 C CA 1.128 60.147 59.018 0.002 0.000 1.744 224 C CB -1.381 26.412 27.740 0.087 0.000 1.989 224 C HN 0.568 nan 8.230 nan 0.000 0.491 225 Q N 0.851 120.679 119.800 0.047 0.000 2.224 225 Q HA -0.146 4.196 4.340 0.003 0.000 0.203 225 Q C 2.329 178.325 176.000 -0.007 0.000 0.970 225 Q CA 1.804 57.644 55.803 0.062 0.000 0.865 225 Q CB -0.186 28.586 28.738 0.057 0.000 0.922 225 Q HN 0.866 nan 8.270 nan 0.000 0.445 226 S N -0.508 115.132 115.700 -0.101 0.000 2.489 226 S HA 0.026 4.498 4.470 0.003 0.000 0.228 226 S C 1.705 176.174 174.600 -0.219 0.000 0.995 226 S CA 0.287 58.403 58.200 -0.139 0.000 0.934 226 S CB 0.020 63.137 63.200 -0.139 0.000 0.771 226 S HN 0.268 nan 8.310 nan 0.000 0.522 227 L N -1.116 119.916 121.223 -0.318 0.000 2.253 227 L HA 0.440 4.782 4.340 0.003 0.000 0.205 227 L C -0.258 176.294 176.870 -0.529 0.000 1.078 227 L CA 0.385 54.919 54.840 -0.511 0.000 0.805 227 L CB 0.116 41.700 42.059 -0.792 0.000 0.963 227 L HN 0.250 nan 8.230 nan 0.000 0.459 228 F N -0.794 119.129 119.950 -0.044 0.000 2.551 228 F HA 0.364 4.893 4.527 0.003 0.000 0.316 228 F C -1.584 174.228 175.800 0.021 0.000 1.089 228 F CA -1.923 56.085 58.000 0.014 0.000 0.915 228 F CB 0.870 39.910 39.000 0.066 0.000 1.186 228 F HN -0.290 nan 8.300 nan 0.000 0.456 229 P HA -0.019 nan 4.420 nan 0.000 0.222 229 P C -0.114 177.269 177.300 0.138 0.000 1.153 229 P CA 0.988 64.164 63.100 0.126 0.000 0.798 229 P CB 0.765 32.514 31.700 0.081 0.000 0.796 230 V N 0.644 120.671 119.914 0.187 0.000 2.531 230 V HA 0.352 4.473 4.120 0.003 0.000 0.301 230 V C -0.285 175.972 176.094 0.272 0.000 1.034 230 V CA -0.754 61.659 62.300 0.188 0.000 0.865 230 V CB 2.675 34.562 31.823 0.106 0.000 0.995 230 V HN -0.288 nan 8.190 nan 0.000 0.424 231 V N 3.372 123.433 119.914 0.246 0.000 2.686 231 V HA 0.957 5.079 4.120 0.003 0.000 0.306 231 V C -0.037 176.186 176.094 0.216 0.000 1.065 231 V CA -0.298 62.120 62.300 0.196 0.000 0.894 231 V CB 1.876 33.790 31.823 0.152 0.000 1.004 231 V HN 1.088 nan 8.190 nan 0.000 0.424 232 A N 3.698 126.620 122.820 0.170 0.000 2.566 232 A HA 0.904 5.226 4.320 0.003 0.000 0.292 232 A C -2.090 175.655 177.584 0.269 0.000 1.112 232 A CA -0.613 51.587 52.037 0.272 0.000 0.707 232 A CB 1.926 21.170 19.000 0.406 0.000 1.302 232 A HN 1.034 nan 8.150 nan 0.000 0.409 233 Y N 0.572 120.992 120.300 0.200 0.000 2.391 233 Y HA 0.684 5.235 4.550 0.003 0.000 0.341 233 Y C -0.143 175.755 175.900 -0.003 0.000 0.965 233 Y CA -0.064 58.088 58.100 0.088 0.000 1.067 233 Y CB 1.524 40.022 38.460 0.063 0.000 1.199 233 Y HN 1.149 nan 8.280 nan 0.000 0.450 234 A N 5.034 127.396 122.820 -0.764 0.000 2.486 234 A HA 0.859 5.181 4.320 0.003 0.000 0.289 234 A C -2.105 175.122 177.584 -0.595 0.000 1.176 234 A CA -0.558 50.987 52.037 -0.821 0.000 0.757 234 A CB 1.435 19.597 19.000 -1.397 0.000 1.337 234 A HN 1.065 nan 8.150 nan 0.000 0.423 235 Y N -1.969 118.084 120.300 -0.411 0.000 2.609 235 Y HA 0.655 5.207 4.550 0.003 0.000 0.336 235 Y C -0.610 175.290 175.900 -0.001 0.000 1.129 235 Y CA -1.168 56.794 58.100 -0.229 0.000 1.040 235 Y CB 0.724 39.077 38.460 -0.178 0.000 1.310 235 Y HN 1.406 nan 8.280 nan 0.000 0.460 236 C N 0.344 119.628 119.300 -0.027 0.000 3.080 236 C HA 0.952 5.414 4.460 0.003 0.000 0.307 236 C C -0.187 174.800 174.990 -0.006 0.000 1.311 236 C CA -0.084 58.885 59.018 -0.082 0.000 1.533 236 C CB 1.405 29.069 27.740 -0.126 0.000 1.970 236 C HN 1.230 nan 8.230 nan 0.000 0.467 237 T N -0.015 114.560 114.554 0.035 0.000 2.902 237 T HA 0.719 5.071 4.350 0.003 0.000 0.283 237 T C -0.667 173.980 174.700 -0.088 0.000 1.009 237 T CA -0.420 61.719 62.100 0.064 0.000 1.051 237 T CB 1.318 70.294 68.868 0.180 0.000 0.999 237 T HN 1.624 nan 8.240 nan 0.000 0.474 238 I N 2.914 123.438 120.570 -0.077 0.000 2.654 238 I HA 0.319 4.491 4.170 0.003 0.000 0.282 238 I C -2.644 173.486 176.117 0.021 0.000 1.258 238 I CA -2.144 59.092 61.300 -0.107 0.000 1.088 238 I CB 2.238 40.061 38.000 -0.295 0.000 1.316 238 I HN 0.352 nan 8.210 nan 0.000 0.448 239 P HA -0.176 nan 4.420 nan 0.000 0.217 239 P C 1.168 178.476 177.300 0.013 0.000 1.151 239 P CA 2.104 65.251 63.100 0.078 0.000 0.849 239 P CB -0.001 31.818 31.700 0.199 0.000 0.787 240 T N -6.748 107.817 114.554 0.018 0.000 3.122 240 T HA 0.085 4.437 4.350 0.003 0.000 0.250 240 T C 0.281 174.945 174.700 -0.061 0.000 1.067 240 T CA -0.216 61.837 62.100 -0.078 0.000 0.966 240 T CB -0.747 68.019 68.868 -0.170 0.000 1.002 240 T HN -0.121 nan 8.240 nan 0.000 0.542 241 Y N 2.276 122.462 120.300 -0.192 0.000 2.301 241 Y HA 0.435 4.987 4.550 0.002 0.000 0.325 241 Y C -2.269 173.432 175.900 -0.333 0.000 1.203 241 Y CA -2.847 55.096 58.100 -0.262 0.000 1.255 241 Y CB 0.469 38.798 38.460 -0.219 0.000 1.232 241 Y HN 0.010 nan 8.280 nan 0.000 0.501 242 P HA -0.047 nan 4.420 nan 0.000 0.260 242 P C 0.215 177.342 177.300 -0.288 0.000 1.172 242 P CA 1.127 63.842 63.100 -0.641 0.000 0.760 242 P CB 0.478 31.378 31.700 -1.332 0.000 0.773 243 S N 2.114 117.680 115.700 -0.223 0.000 3.127 243 S HA -0.188 4.284 4.470 0.003 0.000 0.281 243 S C 1.226 175.748 174.600 -0.130 0.000 1.293 243 S CA 1.551 59.650 58.200 -0.168 0.000 1.156 243 S CB -1.976 61.158 63.200 -0.110 0.000 1.389 243 S HN 1.078 nan 8.310 nan 0.000 0.672 244 G N 0.367 109.123 108.800 -0.074 0.000 2.141 244 G HA2 -0.224 3.738 3.960 0.003 0.000 0.242 244 G HA3 -0.224 3.738 3.960 0.003 0.000 0.242 244 G C -0.379 174.538 174.900 0.029 0.000 0.982 244 G CA 1.066 46.154 45.100 -0.020 0.000 0.662 244 G HN 1.428 nan 8.290 nan 0.000 0.527 245 Q N -1.801 118.025 119.800 0.043 0.000 2.647 245 Q HA 0.791 5.133 4.340 0.003 0.000 0.283 245 Q C -1.722 174.287 176.000 0.015 0.000 0.943 245 Q CA -1.242 54.598 55.803 0.061 0.000 0.813 245 Q CB 1.454 30.330 28.738 0.231 0.000 1.477 245 Q HN 0.844 nan 8.270 nan 0.000 0.393 246 I N 0.049 120.566 120.570 -0.088 0.000 2.894 246 I HA 0.813 4.985 4.170 0.003 0.000 0.302 246 I C -0.771 175.136 176.117 -0.350 0.000 1.188 246 I CA -0.328 60.865 61.300 -0.178 0.000 1.014 246 I CB 2.503 40.314 38.000 -0.316 0.000 1.242 246 I HN 0.877 nan 8.210 nan 0.000 0.430 247 G N 3.478 112.057 108.800 -0.369 0.000 2.552 247 G HA2 0.712 4.674 3.960 0.003 0.000 0.324 247 G HA3 0.712 4.674 3.960 0.003 0.000 0.324 247 G C -1.804 172.505 174.900 -0.984 0.000 1.217 247 G CA -0.360 44.346 45.100 -0.657 0.000 0.989 247 G HN 0.307 nan 8.290 nan 0.000 0.490 248 F N -0.691 119.020 119.950 -0.399 0.000 2.557 248 F HA 0.472 5.001 4.527 0.003 0.000 0.316 248 F C 0.066 175.771 175.800 -0.158 0.000 1.141 248 F CA -0.787 57.081 58.000 -0.221 0.000 0.922 248 F CB 2.653 41.465 39.000 -0.313 0.000 1.194 248 F HN 0.341 nan 8.300 nan 0.000 0.443 249 M N 4.441 124.149 119.600 0.181 0.000 2.146 249 M HA 0.526 5.008 4.480 0.003 0.000 0.357 249 M C -1.739 174.576 176.300 0.025 0.000 1.261 249 M CA -0.161 55.238 55.300 0.166 0.000 1.106 249 M CB 0.420 33.170 32.600 0.251 0.000 1.612 249 M HN 0.372 nan 8.290 nan 0.000 0.470 250 L N 5.398 126.535 121.223 -0.143 0.000 2.333 250 L HA 0.562 4.904 4.340 0.003 0.000 0.280 250 L C -1.247 175.390 176.870 -0.388 0.000 1.004 250 L CA -0.238 54.305 54.840 -0.496 0.000 0.820 250 L CB 1.226 42.605 42.059 -1.132 0.000 1.247 250 L HN 0.813 nan 8.230 nan 0.000 0.416 251 C N 1.627 120.767 119.300 -0.267 0.000 2.498 251 C HA 0.749 5.211 4.460 0.003 0.000 0.316 251 C C 0.409 175.394 174.990 -0.009 0.000 1.209 251 C CA -0.782 58.055 59.018 -0.303 0.000 1.518 251 C CB 1.895 28.940 27.740 -1.159 0.000 2.147 251 C HN 0.848 nan 8.230 nan 0.000 0.483 252 S N 0.760 116.548 115.700 0.147 0.000 2.526 252 S HA 0.450 4.922 4.470 0.003 0.000 0.293 252 S C 0.300 175.040 174.600 0.235 0.000 1.092 252 S CA -0.554 57.745 58.200 0.165 0.000 0.980 252 S CB 1.070 64.276 63.200 0.010 0.000 1.048 252 S HN 0.759 nan 8.310 nan 0.000 0.483 253 K N 1.615 122.167 120.400 0.252 0.000 2.426 253 K HA 0.132 4.454 4.320 0.003 0.000 0.193 253 K C 0.198 176.867 176.600 0.114 0.000 1.028 253 K CA 0.036 56.476 56.287 0.255 0.000 1.047 253 K CB 0.045 32.682 32.500 0.230 0.000 0.821 253 K HN 0.403 nan 8.250 nan 0.000 0.513 254 N N 1.868 120.599 118.700 0.051 0.000 2.406 254 N HA 0.046 4.787 4.740 0.003 0.000 0.251 254 N C -1.907 173.584 175.510 -0.031 0.000 1.069 254 N CA -2.157 50.882 53.050 -0.019 0.000 0.947 254 N CB 1.221 39.657 38.487 -0.086 0.000 1.111 254 N HN -0.097 nan 8.380 nan 0.000 0.497 255 P HA -0.029 nan 4.420 nan 0.000 0.226 255 P C 0.570 177.843 177.300 -0.044 0.000 1.153 255 P CA 0.703 63.797 63.100 -0.011 0.000 0.777 255 P CB 0.472 32.172 31.700 -0.000 0.000 0.794 256 S N -1.107 114.551 115.700 -0.069 0.000 2.527 256 S HA 0.020 4.492 4.470 0.003 0.000 0.222 256 S C 0.768 175.281 174.600 -0.144 0.000 0.985 256 S CA 0.310 58.456 58.200 -0.090 0.000 0.921 256 S CB -0.810 62.339 63.200 -0.085 0.000 0.772 256 S HN 0.238 nan 8.310 nan 0.000 0.529 257 T N 3.992 118.425 114.554 -0.202 0.000 2.866 257 T HA -0.024 4.328 4.350 0.003 0.000 0.293 257 T C 0.073 174.572 174.700 -0.336 0.000 1.005 257 T CA 0.292 62.179 62.100 -0.355 0.000 1.162 257 T CB -0.050 68.470 68.868 -0.579 0.000 0.968 257 T HN 0.165 nan 8.240 nan 0.000 0.530 258 N N 2.520 121.028 118.700 -0.321 0.000 2.626 258 N HA 0.240 4.982 4.740 0.003 0.000 0.242 258 N C 0.168 175.519 175.510 -0.265 0.000 1.005 258 N CA -0.904 52.006 53.050 -0.234 0.000 0.905 258 N CB 0.098 38.490 38.487 -0.159 0.000 1.128 258 N HN 0.345 nan 8.380 nan 0.000 0.512 259 F N 1.676 121.520 119.950 -0.176 0.000 2.234 259 F HA -0.063 4.466 4.527 0.003 0.000 0.299 259 F C 1.954 177.449 175.800 -0.507 0.000 1.087 259 F CA 1.037 58.902 58.000 -0.224 0.000 1.340 259 F CB 0.049 38.945 39.000 -0.175 0.000 1.031 259 F HN 0.524 nan 8.300 nan 0.000 0.500 260 Q N -0.294 119.167 119.800 -0.565 0.000 2.230 260 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 260 Q C 0.549 176.443 176.000 -0.176 0.000 0.963 260 Q CA 0.796 56.214 55.803 -0.641 0.000 0.866 260 Q CB -0.152 28.330 28.738 -0.428 0.000 0.931 260 Q HN 0.119 nan 8.270 nan 0.000 0.452 261 E N 1.655 121.755 120.200 -0.167 0.000 2.073 261 E HA 0.192 4.544 4.350 0.003 0.000 0.269 261 E C -2.526 173.940 176.600 -0.223 0.000 0.917 261 E CA -3.210 53.096 56.400 -0.156 0.000 0.757 261 E CB 0.717 30.350 29.700 -0.111 0.000 1.111 261 E HN -0.099 nan 8.360 nan 0.000 0.410 262 P HA -0.103 nan 4.420 nan 0.000 0.258 262 P C 0.839 178.045 177.300 -0.157 0.000 1.187 262 P CA 0.171 63.047 63.100 -0.374 0.000 0.767 262 P CB 1.255 32.708 31.700 -0.412 0.000 0.770 263 V N 3.542 123.395 119.914 -0.102 0.000 2.594 263 V HA -0.175 3.947 4.120 0.003 0.000 0.253 263 V C 1.044 177.118 176.094 -0.033 0.000 1.069 263 V CA 1.838 64.094 62.300 -0.073 0.000 1.082 263 V CB -0.433 31.338 31.823 -0.086 0.000 0.680 263 V HN 0.519 nan 8.190 nan 0.000 0.469 264 Q N 2.318 122.119 119.800 0.002 0.000 2.560 264 Q HA 0.346 4.688 4.340 0.003 0.000 0.238 264 Q C -2.526 173.496 176.000 0.038 0.000 1.079 264 Q CA -2.003 53.821 55.803 0.035 0.000 0.866 264 Q CB 1.152 29.944 28.738 0.088 0.000 1.153 264 Q HN 0.404 nan 8.270 nan 0.000 0.530 265 P HA 0.074 nan 4.420 nan 0.000 0.271 265 P C -0.560 176.759 177.300 0.032 0.000 1.216 265 P CA 0.024 63.127 63.100 0.005 0.000 0.776 265 P CB 1.032 32.718 31.700 -0.023 0.000 0.881 266 L N 2.297 123.552 121.223 0.053 0.000 2.309 266 L HA 0.366 4.708 4.340 0.003 0.000 0.282 266 L C 1.350 178.230 176.870 0.016 0.000 1.036 266 L CA -0.640 54.229 54.840 0.048 0.000 0.806 266 L CB 1.390 43.514 42.059 0.109 0.000 1.220 266 L HN 0.414 nan 8.230 nan 0.000 0.429 267 T N -1.542 113.013 114.554 0.003 0.000 2.816 267 T HA 0.061 4.413 4.350 0.003 0.000 0.282 267 T C 0.703 175.399 174.700 -0.007 0.000 0.993 267 T CA -0.542 61.554 62.100 -0.007 0.000 0.994 267 T CB 1.465 70.327 68.868 -0.010 0.000 1.025 267 T HN 0.549 nan 8.240 nan 0.000 0.529 268 Q N 0.175 119.968 119.800 -0.012 0.000 2.096 268 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 268 Q C 2.392 178.385 176.000 -0.012 0.000 0.982 268 Q CA 2.060 57.855 55.803 -0.013 0.000 0.850 268 Q CB -0.598 28.130 28.738 -0.017 0.000 0.901 268 Q HN 0.880 nan 8.270 nan 0.000 0.422 269 Q N -0.606 119.187 119.800 -0.013 0.000 2.096 269 Q HA -0.247 4.095 4.340 0.003 0.000 0.204 269 Q C 2.095 178.086 176.000 -0.015 0.000 0.982 269 Q CA 1.823 57.618 55.803 -0.014 0.000 0.850 269 Q CB -0.025 28.704 28.738 -0.015 0.000 0.901 269 Q HN 0.571 nan 8.270 nan 0.000 0.422 270 Q N -0.739 119.053 119.800 -0.015 0.000 2.079 270 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 270 Q C 2.194 178.186 176.000 -0.012 0.000 0.974 270 Q CA 1.561 57.351 55.803 -0.021 0.000 0.840 270 Q CB 0.126 28.849 28.738 -0.024 0.000 0.898 270 Q HN 0.269 nan 8.270 nan 0.000 0.430 271 V N 1.025 120.943 119.914 0.007 0.000 2.343 271 V HA -0.303 3.819 4.120 0.003 0.000 0.247 271 V C 2.275 178.373 176.094 0.007 0.000 1.051 271 V CA 1.841 64.157 62.300 0.026 0.000 1.036 271 V CB -1.013 30.827 31.823 0.028 0.000 0.654 271 V HN 0.399 nan 8.190 nan 0.000 0.451 272 A N -0.594 122.222 122.820 -0.007 0.000 1.865 272 A HA -0.310 4.012 4.320 0.003 0.000 0.217 272 A C 2.278 179.852 177.584 -0.017 0.000 1.191 272 A CA 2.138 54.166 52.037 -0.015 0.000 0.623 272 A CB -0.685 18.305 19.000 -0.017 0.000 0.826 272 A HN 0.517 nan 8.150 nan 0.000 0.444 273 Q N -0.408 119.381 119.800 -0.019 0.000 2.096 273 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 273 Q C 1.946 177.932 176.000 -0.024 0.000 0.982 273 Q CA 2.057 57.847 55.803 -0.023 0.000 0.850 273 Q CB -0.229 28.492 28.738 -0.027 0.000 0.901 273 Q HN 0.732 nan 8.270 nan 0.000 0.422 274 M N 0.313 119.899 119.600 -0.024 0.000 2.619 274 M HA -0.043 4.439 4.480 0.003 0.000 0.251 274 M C -0.092 176.203 176.300 -0.008 0.000 1.106 274 M CA 0.498 55.784 55.300 -0.022 0.000 1.086 274 M CB 0.352 32.935 32.600 -0.029 0.000 1.465 274 M HN 0.088 nan 8.290 nan 0.000 0.506 275 Q N 0.069 119.862 119.800 -0.012 0.000 2.494 275 Q HA -0.168 4.174 4.340 0.003 0.000 0.272 275 Q C -0.724 175.266 176.000 -0.017 0.000 1.145 275 Q CA 0.762 56.552 55.803 -0.021 0.000 0.943 275 Q CB -2.657 26.066 28.738 -0.025 0.000 1.338 275 Q HN 0.544 nan 8.270 nan 0.000 0.492 276 L N 0.277 121.508 121.223 0.013 0.000 2.416 276 L HA 0.048 4.390 4.340 0.003 0.000 0.272 276 L C 1.670 178.541 176.870 0.001 0.000 1.161 276 L CA 0.464 55.336 54.840 0.053 0.000 0.845 276 L CB 0.339 42.478 42.059 0.134 0.000 1.119 276 L HN 0.040 nan 8.230 nan 0.000 0.464 277 K N 2.020 122.409 120.400 -0.019 0.000 2.360 277 K HA 0.038 4.360 4.320 0.003 0.000 0.196 277 K C 0.399 177.103 176.600 0.173 0.000 1.049 277 K CA 0.386 56.573 56.287 -0.167 0.000 1.049 277 K CB 0.668 32.639 32.500 -0.883 0.000 0.881 277 K HN 0.577 nan 8.250 nan 0.000 0.542 278 Y N -0.806 119.649 120.300 0.258 0.000 3.012 278 Y HA 0.140 4.691 4.550 0.002 0.000 0.236 278 Y C -0.071 175.928 175.900 0.165 0.000 1.017 278 Y CA -0.704 57.574 58.100 0.298 0.000 1.364 278 Y CB 0.466 39.156 38.460 0.383 0.000 1.491 278 Y HN -0.105 nan 8.280 nan 0.000 0.435 279 Y N 4.027 124.508 120.300 0.302 0.000 2.511 279 Y HA 0.298 4.850 4.550 0.003 0.000 0.332 279 Y C -0.328 175.616 175.900 0.073 0.000 1.177 279 Y CA 0.397 58.600 58.100 0.172 0.000 1.422 279 Y CB 0.224 38.772 38.460 0.147 0.000 1.271 279 Y HN 0.484 nan 8.280 nan 0.000 0.550 280 N N 0.138 118.459 118.700 -0.632 0.000 3.277 280 N HA 0.245 4.987 4.740 0.003 0.000 0.278 280 N C -0.406 174.679 175.510 -0.708 0.000 1.544 280 N CA -0.342 52.426 53.050 -0.471 0.000 0.869 280 N CB 0.755 39.134 38.487 -0.180 0.000 1.584 280 N HN 0.336 nan 8.380 nan 0.000 0.564 281 S N -0.687 114.830 115.700 -0.305 0.000 2.383 281 S HA -0.104 4.368 4.470 0.003 0.000 0.227 281 S C 0.658 175.185 174.600 -0.121 0.000 1.026 281 S CA 1.231 59.322 58.200 -0.181 0.000 0.981 281 S CB -0.495 62.659 63.200 -0.078 0.000 0.818 281 S HN 0.593 nan 8.310 nan 0.000 0.472 282 D N 1.233 121.562 120.400 -0.118 0.000 2.117 282 D HA -0.050 4.592 4.640 0.003 0.000 0.197 282 D C 2.053 178.308 176.300 -0.074 0.000 0.987 282 D CA 0.749 54.705 54.000 -0.073 0.000 0.829 282 D CB -0.398 40.359 40.800 -0.071 0.000 0.961 282 D HN 0.203 nan 8.370 nan 0.000 0.460 283 V N 1.266 121.082 119.914 -0.164 0.000 2.343 283 V HA -0.237 3.885 4.120 0.003 0.000 0.247 283 V C 2.416 178.460 176.094 -0.083 0.000 1.051 283 V CA 1.459 63.653 62.300 -0.178 0.000 1.036 283 V CB -0.596 31.051 31.823 -0.293 0.000 0.654 283 V HN 0.332 nan 8.190 nan 0.000 0.451 284 H N 1.328 120.254 119.070 -0.240 0.000 2.289 284 H HA -0.204 4.354 4.556 0.003 0.000 0.294 284 H C 2.561 178.031 175.328 0.237 0.000 1.095 284 H CA 2.549 58.621 56.048 0.040 0.000 1.256 284 H CB -0.032 29.770 29.762 0.067 0.000 1.359 284 H HN 0.374 nan 8.280 nan 0.000 0.487 285 R N -0.105 120.621 120.500 0.378 0.000 2.075 285 R HA 0.009 4.351 4.340 0.003 0.000 0.232 285 R C 2.638 179.117 176.300 0.298 0.000 1.126 285 R CA 0.961 57.262 56.100 0.335 0.000 0.963 285 R CB -0.308 30.072 30.300 0.133 0.000 0.858 285 R HN 0.301 nan 8.270 nan 0.000 0.435 286 A N 1.392 124.300 122.820 0.148 0.000 2.067 286 A HA -0.023 4.299 4.320 0.003 0.000 0.219 286 A C 2.281 179.897 177.584 0.054 0.000 1.158 286 A CA 1.397 53.487 52.037 0.088 0.000 0.661 286 A CB -0.414 18.595 19.000 0.013 0.000 0.801 286 A HN 0.380 nan 8.150 nan 0.000 0.452 287 A N -1.465 121.345 122.820 -0.016 0.000 2.121 287 A HA 0.114 4.436 4.320 0.003 0.000 0.218 287 A C 1.544 178.952 177.584 -0.292 0.000 1.154 287 A CA 0.943 52.797 52.037 -0.305 0.000 0.679 287 A CB -0.644 18.113 19.000 -0.406 0.000 0.795 287 A HN 0.484 nan 8.150 nan 0.000 0.458 288 F N -0.783 119.214 119.950 0.078 0.000 2.765 288 F HA 0.159 4.688 4.527 0.003 0.000 0.302 288 F C 0.534 176.436 175.800 0.171 0.000 1.111 288 F CA 0.076 58.161 58.000 0.141 0.000 1.359 288 F CB 0.351 39.428 39.000 0.130 0.000 1.097 288 F HN -0.148 nan 8.300 nan 0.000 0.577 289 V N 3.741 123.835 119.914 0.300 0.000 2.372 289 V HA 0.153 4.275 4.120 0.003 0.000 0.261 289 V C 0.202 176.446 176.094 0.249 0.000 1.055 289 V CA -0.457 61.981 62.300 0.231 0.000 0.930 289 V CB 0.263 32.191 31.823 0.174 0.000 1.031 289 V HN 0.066 nan 8.190 nan 0.000 0.479 290 L N 7.079 128.377 121.223 0.124 0.000 2.344 290 L HA 0.550 4.892 4.340 0.003 0.000 0.272 290 L C -1.891 174.883 176.870 -0.161 0.000 1.035 290 L CA -2.008 52.807 54.840 -0.042 0.000 0.807 290 L CB 1.464 43.450 42.059 -0.121 0.000 1.237 290 L HN 0.379 nan 8.230 nan 0.000 0.442 291 P HA -0.067 nan 4.420 nan 0.000 0.267 291 P C 0.292 177.345 177.300 -0.411 0.000 1.201 291 P CA 0.013 62.901 63.100 -0.354 0.000 0.775 291 P CB 0.747 32.120 31.700 -0.544 0.000 0.854 292 E N 2.174 122.263 120.200 -0.184 0.000 2.114 292 E HA -0.242 4.110 4.350 0.003 0.000 0.199 292 E C 1.554 178.071 176.600 -0.138 0.000 1.008 292 E CA 1.860 58.193 56.400 -0.112 0.000 0.810 292 E CB -0.929 28.765 29.700 -0.010 0.000 0.739 292 E HN 0.584 nan 8.360 nan 0.000 0.456 293 F N -0.916 118.943 119.950 -0.152 0.000 2.216 293 F HA 0.128 4.657 4.527 0.004 0.000 0.300 293 F C 1.977 177.669 175.800 -0.180 0.000 1.085 293 F CA 1.070 58.966 58.000 -0.172 0.000 1.326 293 F CB -0.859 37.997 39.000 -0.241 0.000 1.027 293 F HN 0.088 nan 8.300 nan 0.000 0.497 294 A N 0.856 123.183 122.820 -0.822 0.000 1.956 294 A HA 0.081 4.403 4.320 0.003 0.000 0.212 294 A C 2.441 179.838 177.584 -0.312 0.000 1.188 294 A CA 0.546 52.226 52.037 -0.594 0.000 0.675 294 A CB -0.698 17.765 19.000 -0.896 0.000 0.845 294 A HN 0.373 nan 8.150 nan 0.000 0.455 295 R N 0.479 120.814 120.500 -0.274 0.000 2.083 295 R HA -0.184 4.157 4.340 0.003 0.000 0.237 295 R C 2.201 178.455 176.300 -0.075 0.000 1.137 295 R CA 2.026 58.053 56.100 -0.123 0.000 0.951 295 R CB -0.312 29.936 30.300 -0.087 0.000 0.851 295 R HN 0.526 nan 8.270 nan 0.000 0.434 296 K N -0.120 120.237 120.400 -0.072 0.000 2.009 296 K HA -0.154 4.168 4.320 0.003 0.000 0.210 296 K C 1.991 178.574 176.600 -0.028 0.000 1.049 296 K CA 1.681 57.950 56.287 -0.031 0.000 0.929 296 K CB -0.246 32.248 32.500 -0.009 0.000 0.714 296 K HN 0.249 nan 8.250 nan 0.000 0.440 297 A N 1.181 123.978 122.820 -0.038 0.000 1.908 297 A HA -0.129 4.193 4.320 0.003 0.000 0.218 297 A C 2.062 179.621 177.584 -0.041 0.000 1.181 297 A CA 1.457 53.475 52.037 -0.032 0.000 0.627 297 A CB -0.496 18.487 19.000 -0.028 0.000 0.818 297 A HN 0.363 nan 8.150 nan 0.000 0.445 298 L N -1.808 119.379 121.223 -0.061 0.000 2.446 298 L HA 0.042 4.383 4.340 0.003 0.000 0.219 298 L C 1.618 178.485 176.870 -0.006 0.000 1.116 298 L CA 0.939 55.753 54.840 -0.044 0.000 0.844 298 L CB -0.293 41.726 42.059 -0.065 0.000 0.970 298 L HN 0.410 nan 8.230 nan 0.000 0.457 299 N N -1.714 116.984 118.700 -0.004 0.000 2.503 299 N HA 0.033 4.775 4.740 0.003 0.000 0.210 299 N C 0.067 175.584 175.510 0.010 0.000 1.077 299 N CA -0.106 52.951 53.050 0.012 0.000 0.855 299 N CB 0.590 39.087 38.487 0.016 0.000 1.323 299 N HN 0.052 nan 8.380 nan 0.000 0.452 300 D N 0.000 120.402 120.400 0.003 0.000 6.856 300 D HA 0.000 4.642 4.640 0.003 0.000 0.175 300 D CA 0.000 54.003 54.000 0.006 0.000 0.868 300 D CB 0.000 40.802 40.800 0.003 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683