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 1jfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTSGVQGIDV SHWQGSINWS SVKSAGMSFA YIKATEGTNY KDDRFSANYT DATA SEQUENCE NAYNAGIIRG AYHFARPNAS SGTAQADYFA SNGGGWSRDN RTLPGVLDIE DATA SEQUENCE HNPSGAMcYG LSTTQMRTWI NDFHARYKAR TTRDVVIYTT ASWWNTcTGS DATA SEQUENCE WNGMAAKSPF WVAHWGVSAP TVPSGFPTWT FWQYSATGRV GGVSGDVDRN DATA SEQUENCE KFNGSAARLL ALANNTA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 175.843 176.300 -0.762 0.000 2.045 1 D CA 0.000 53.586 54.000 -0.691 0.000 0.868 1 D CB 0.000 40.662 40.800 -0.229 0.000 0.688 2 T N -0.180 114.155 114.554 -0.365 0.000 3.144 2 T HA 0.215 4.585 4.350 0.032 0.000 0.249 2 T C 0.995 175.684 174.700 -0.017 0.000 1.089 2 T CA 0.232 62.255 62.100 -0.127 0.000 0.989 2 T CB -0.162 68.690 68.868 -0.028 0.000 0.992 2 T HN 0.300 nan 8.240 nan 0.000 0.540 3 S N 0.221 115.914 115.700 -0.012 0.000 2.632 3 S HA 0.645 5.135 4.470 0.032 0.000 0.267 3 S C 1.124 175.790 174.600 0.110 0.000 1.276 3 S CA -0.034 58.196 58.200 0.051 0.000 0.998 3 S CB 0.477 63.708 63.200 0.051 0.000 0.953 3 S HN 1.323 nan 8.310 nan 0.000 0.547 4 G N 0.196 109.063 108.800 0.112 0.000 2.575 4 G HA2 -0.220 3.759 3.960 0.032 0.000 0.267 4 G HA3 -0.220 3.759 3.960 0.032 0.000 0.267 4 G C -0.263 174.753 174.900 0.194 0.000 1.264 4 G CA -0.268 44.921 45.100 0.148 0.000 0.935 4 G HN 1.652 nan 8.290 nan 0.000 0.568 5 V N 2.582 122.659 119.914 0.272 0.000 2.485 5 V HA 0.374 4.514 4.120 0.032 0.000 0.287 5 V C 0.544 176.918 176.094 0.467 0.000 1.022 5 V CA 0.546 63.059 62.300 0.355 0.000 1.067 5 V CB 1.151 33.238 31.823 0.440 0.000 0.967 5 V HN 0.648 nan 8.190 nan 0.000 0.479 6 Q N 2.727 122.724 119.800 0.329 0.000 2.399 6 Q HA 0.809 5.168 4.340 0.032 0.000 0.276 6 Q C 0.091 175.896 176.000 -0.325 0.000 1.098 6 Q CA -0.346 55.567 55.803 0.183 0.000 0.827 6 Q CB 2.812 31.609 28.738 0.099 0.000 1.386 6 Q HN 0.894 nan 8.270 nan 0.000 0.443 7 G N 0.116 108.473 108.800 -0.738 0.000 2.663 7 G HA2 0.754 4.733 3.960 0.032 0.000 0.299 7 G HA3 0.754 4.733 3.960 0.032 0.000 0.299 7 G C -1.248 173.299 174.900 -0.588 0.000 1.372 7 G CA -0.606 43.685 45.100 -1.349 0.000 0.781 7 G HN 0.586 nan 8.290 nan 0.000 0.491 8 I N -2.399 117.941 120.570 -0.384 0.000 3.264 8 I HA 0.910 5.100 4.170 0.032 0.000 0.315 8 I C -1.874 174.310 176.117 0.112 0.000 1.154 8 I CA -1.343 59.903 61.300 -0.091 0.000 0.962 8 I CB 2.769 40.726 38.000 -0.072 0.000 1.265 8 I HN 0.658 nan 8.210 nan 0.000 0.463 9 D N 1.428 121.960 120.400 0.219 0.000 2.819 9 D HA 0.683 5.343 4.640 0.032 0.000 0.232 9 D C -0.768 175.738 176.300 0.343 0.000 1.160 9 D CA -0.667 53.576 54.000 0.404 0.000 0.858 9 D CB 2.560 43.704 40.800 0.574 0.000 1.610 9 D HN 0.769 nan 8.370 nan 0.000 0.481 10 V N -0.929 119.254 119.914 0.448 0.000 3.181 10 V HA 0.965 5.104 4.120 0.032 0.000 0.308 10 V C -0.518 175.826 176.094 0.417 0.000 1.214 10 V CA -0.306 62.211 62.300 0.361 0.000 1.053 10 V CB 1.241 33.240 31.823 0.294 0.000 1.069 10 V HN 1.115 nan 8.190 nan 0.000 0.441 11 S N -0.469 115.432 115.700 0.335 0.000 2.819 11 S HA 0.460 4.950 4.470 0.032 0.000 0.299 11 S C 0.910 175.643 174.600 0.221 0.000 1.192 11 S CA 0.089 58.476 58.200 0.310 0.000 0.847 11 S CB 0.982 64.409 63.200 0.378 0.000 1.224 11 S HN 1.675 nan 8.310 nan 0.000 0.537 12 H N -0.376 118.745 119.070 0.086 0.000 2.489 12 H HA -0.057 4.518 4.556 0.032 0.000 0.295 12 H C 1.198 176.518 175.328 -0.014 0.000 1.082 12 H CA 1.453 57.497 56.048 -0.007 0.000 1.295 12 H CB -0.585 29.107 29.762 -0.116 0.000 1.380 12 H HN 0.717 nan 8.280 nan 0.000 0.548 13 W N 1.402 122.313 121.300 -0.648 0.000 2.392 13 W HA -0.104 4.575 4.660 0.031 0.000 0.279 13 W C 1.947 178.343 176.519 -0.206 0.000 1.225 13 W CA 0.708 57.755 57.345 -0.496 0.000 1.233 13 W CB 0.151 29.432 29.460 -0.298 0.000 1.122 13 W HN 0.240 nan 8.180 nan 0.000 0.561 14 Q N 0.020 119.877 119.800 0.095 0.000 2.444 14 Q HA 0.208 4.567 4.340 0.032 0.000 0.206 14 Q C 1.555 177.566 176.000 0.018 0.000 0.948 14 Q CA 0.907 56.740 55.803 0.050 0.000 0.946 14 Q CB -0.357 28.404 28.738 0.039 0.000 1.027 14 Q HN 0.191 nan 8.270 nan 0.000 0.513 15 G N 0.367 109.183 108.800 0.026 0.000 2.566 15 G HA2 -0.334 3.645 3.960 0.032 0.000 0.280 15 G HA3 -0.334 3.645 3.960 0.032 0.000 0.280 15 G C -0.072 174.847 174.900 0.032 0.000 1.225 15 G CA 0.037 45.155 45.100 0.029 0.000 0.966 15 G HN 0.368 nan 8.290 nan 0.000 0.560 16 S N 0.036 115.745 115.700 0.016 0.000 2.481 16 S HA 0.555 5.044 4.470 0.032 0.000 0.276 16 S C 0.358 174.933 174.600 -0.042 0.000 1.247 16 S CA -0.382 57.826 58.200 0.014 0.000 1.053 16 S CB -0.361 62.846 63.200 0.012 0.000 0.925 16 S HN 0.609 nan 8.310 nan 0.000 0.491 17 I N 4.943 125.474 120.570 -0.064 0.000 2.441 17 I HA 0.313 4.502 4.170 0.032 0.000 0.295 17 I C 0.050 176.011 176.117 -0.259 0.000 0.994 17 I CA -0.847 60.288 61.300 -0.275 0.000 1.144 17 I CB 1.675 39.322 38.000 -0.588 0.000 1.314 17 I HN 0.531 nan 8.210 nan 0.000 0.445 18 N N 5.550 124.092 118.700 -0.265 0.000 2.558 18 N HA 0.104 4.863 4.740 0.032 0.000 0.233 18 N C 0.233 175.635 175.510 -0.181 0.000 1.038 18 N CA -0.242 52.732 53.050 -0.128 0.000 0.934 18 N CB 0.503 38.941 38.487 -0.081 0.000 1.175 18 N HN 0.538 nan 8.380 nan 0.000 0.512 19 W N 1.723 123.010 121.300 -0.021 0.000 2.465 19 W HA -0.120 4.561 4.660 0.035 0.000 0.268 19 W C 2.414 178.910 176.519 -0.037 0.000 1.242 19 W CA 0.807 58.134 57.345 -0.031 0.000 1.248 19 W CB -0.124 29.316 29.460 -0.033 0.000 1.118 19 W HN 0.610 nan 8.180 nan 0.000 0.587 20 S N -1.345 114.441 115.700 0.143 0.000 2.402 20 S HA -0.149 4.340 4.470 0.032 0.000 0.229 20 S C 1.774 176.390 174.600 0.026 0.000 1.021 20 S CA 1.468 59.712 58.200 0.073 0.000 0.974 20 S CB -0.732 62.495 63.200 0.046 0.000 0.800 20 S HN 0.097 nan 8.310 nan 0.000 0.484 21 S N 1.211 116.905 115.700 -0.010 0.000 2.406 21 S HA 0.055 4.544 4.470 0.032 0.000 0.228 21 S C 1.897 176.461 174.600 -0.059 0.000 1.020 21 S CA 0.971 59.145 58.200 -0.044 0.000 0.965 21 S CB -0.440 62.718 63.200 -0.071 0.000 0.798 21 S HN 0.428 nan 8.310 nan 0.000 0.488 22 V N 1.917 121.782 119.914 -0.082 0.000 2.343 22 V HA -0.161 3.978 4.120 0.032 0.000 0.247 22 V C 2.407 178.493 176.094 -0.013 0.000 1.051 22 V CA 1.834 64.079 62.300 -0.091 0.000 1.036 22 V CB -0.489 31.239 31.823 -0.157 0.000 0.654 22 V HN 0.338 nan 8.190 nan 0.000 0.451 23 K N 1.493 121.915 120.400 0.038 0.000 2.025 23 K HA -0.152 4.188 4.320 0.032 0.000 0.207 23 K C 2.306 178.909 176.600 0.004 0.000 1.049 23 K CA 1.937 58.242 56.287 0.030 0.000 0.933 23 K CB -0.569 31.954 32.500 0.039 0.000 0.714 23 K HN 0.580 nan 8.250 nan 0.000 0.438 24 S N -0.371 115.328 115.700 -0.002 0.000 2.474 24 S HA -0.005 4.484 4.470 0.032 0.000 0.235 24 S C 2.035 176.626 174.600 -0.014 0.000 0.997 24 S CA 0.703 58.898 58.200 -0.008 0.000 0.949 24 S CB -0.311 62.883 63.200 -0.009 0.000 0.766 24 S HN 0.339 nan 8.310 nan 0.000 0.517 25 A N 1.049 123.855 122.820 -0.023 0.000 2.168 25 A HA 0.479 4.818 4.320 0.032 0.000 0.215 25 A C 1.850 179.422 177.584 -0.020 0.000 1.152 25 A CA 0.856 52.876 52.037 -0.029 0.000 0.716 25 A CB -1.108 17.862 19.000 -0.049 0.000 0.794 25 A HN 1.555 nan 8.150 nan 0.000 0.465 26 G N -2.708 106.085 108.800 -0.012 0.000 2.184 26 G HA2 -0.157 3.822 3.960 0.032 0.000 0.206 26 G HA3 -0.157 3.822 3.960 0.032 0.000 0.206 26 G C 0.058 174.955 174.900 -0.005 0.000 0.995 26 G CA 0.076 45.175 45.100 -0.002 0.000 0.651 26 G HN 0.194 nan 8.290 nan 0.000 0.511 27 M N 1.108 120.693 119.600 -0.026 0.000 2.238 27 M HA 0.453 4.952 4.480 0.032 0.000 0.347 27 M C 1.337 177.621 176.300 -0.027 0.000 1.173 27 M CA 0.375 55.638 55.300 -0.061 0.000 1.147 27 M CB 0.948 33.493 32.600 -0.092 0.000 1.547 27 M HN 0.024 nan 8.290 nan 0.000 0.455 28 S N 2.056 117.743 115.700 -0.023 0.000 2.497 28 S HA 0.254 4.743 4.470 0.032 0.000 0.221 28 S C -0.050 174.626 174.600 0.128 0.000 1.037 28 S CA -0.009 58.236 58.200 0.074 0.000 0.920 28 S CB 0.271 63.577 63.200 0.177 0.000 0.800 28 S HN 0.679 nan 8.310 nan 0.000 0.505 29 F N -0.353 119.600 119.950 0.005 0.000 2.685 29 F HA 0.916 5.463 4.527 0.034 0.000 0.315 29 F C -1.104 174.681 175.800 -0.024 0.000 1.126 29 F CA -1.672 56.295 58.000 -0.055 0.000 0.950 29 F CB 0.962 39.906 39.000 -0.092 0.000 1.360 29 F HN -0.079 nan 8.300 nan 0.000 0.469 30 A N 0.944 123.821 122.820 0.096 0.000 2.589 30 A HA 0.703 5.042 4.320 0.032 0.000 0.296 30 A C -2.602 174.990 177.584 0.013 0.000 1.062 30 A CA -0.623 51.471 52.037 0.096 0.000 0.686 30 A CB 0.929 20.091 19.000 0.271 0.000 1.282 30 A HN 0.786 nan 8.150 nan 0.000 0.404 31 Y N 0.532 120.989 120.300 0.261 0.000 2.377 31 Y HA 0.708 5.276 4.550 0.030 0.000 0.339 31 Y C -0.006 176.210 175.900 0.525 0.000 1.011 31 Y CA -0.510 57.805 58.100 0.359 0.000 1.093 31 Y CB 1.897 40.547 38.460 0.315 0.000 1.201 31 Y HN 0.549 nan 8.280 nan 0.000 0.455 32 I N 3.505 124.511 120.570 0.726 0.000 2.465 32 I HA 0.301 4.490 4.170 0.032 0.000 0.291 32 I C -0.468 175.851 176.117 0.338 0.000 1.014 32 I CA -1.149 60.492 61.300 0.568 0.000 1.093 32 I CB 1.824 40.109 38.000 0.475 0.000 1.267 32 I HN 0.402 nan 8.210 nan 0.000 0.431 33 K N 4.277 124.636 120.400 -0.068 0.000 2.412 33 K HA 0.373 4.713 4.320 0.032 0.000 0.281 33 K C 0.353 176.899 176.600 -0.091 0.000 1.027 33 K CA 0.303 56.171 56.287 -0.699 0.000 0.989 33 K CB 1.044 33.228 32.500 -0.527 0.000 0.935 33 K HN 0.827 nan 8.250 nan 0.000 0.475 34 A N 3.258 125.929 122.820 -0.249 0.000 2.042 34 A HA 0.158 4.497 4.320 0.032 0.000 0.207 34 A C 0.275 177.735 177.584 -0.206 0.000 1.598 34 A CA 0.834 52.582 52.037 -0.482 0.000 0.818 34 A CB -0.043 18.487 19.000 -0.783 0.000 1.169 34 A HN 0.776 nan 8.150 nan 0.000 0.548 35 T N -2.060 112.485 114.554 -0.015 0.000 2.907 35 T HA 0.669 5.039 4.350 0.032 0.000 0.290 35 T C -0.929 173.904 174.700 0.223 0.000 1.066 35 T CA -0.558 61.649 62.100 0.178 0.000 1.012 35 T CB 2.152 71.105 68.868 0.142 0.000 1.184 35 T HN 0.415 nan 8.240 nan 0.000 0.522 36 E N -0.586 119.838 120.200 0.373 0.000 2.343 36 E HA 0.509 4.878 4.350 0.032 0.000 0.278 36 E C 0.594 177.391 176.600 0.327 0.000 0.910 36 E CA -0.096 56.379 56.400 0.125 0.000 0.757 36 E CB 1.234 30.902 29.700 -0.053 0.000 1.218 36 E HN 1.263 nan 8.360 nan 0.000 0.435 37 G N 2.102 111.054 108.800 0.254 0.000 2.614 37 G HA2 -0.414 3.565 3.960 0.032 0.000 0.303 37 G HA3 -0.414 3.565 3.960 0.032 0.000 0.303 37 G C 0.853 176.005 174.900 0.420 0.000 1.270 37 G CA 0.986 46.285 45.100 0.332 0.000 0.988 37 G HN 0.960 nan 8.290 nan 0.000 0.551 38 T N -2.361 112.285 114.554 0.155 0.000 3.037 38 T HA 0.228 4.597 4.350 0.032 0.000 0.251 38 T C 1.185 175.547 174.700 -0.563 0.000 1.079 38 T CA 1.452 63.461 62.100 -0.152 0.000 1.067 38 T CB -0.028 68.794 68.868 -0.077 0.000 0.948 38 T HN 1.559 nan 8.240 nan 0.000 0.496 39 N N -0.735 117.864 118.700 -0.167 0.000 2.193 39 N HA 0.142 4.901 4.740 0.032 0.000 0.236 39 N C -0.874 174.734 175.510 0.162 0.000 1.347 39 N CA -0.824 52.161 53.050 -0.108 0.000 0.812 39 N CB -0.693 37.747 38.487 -0.077 0.000 1.297 39 N HN 0.492 nan 8.380 nan 0.000 0.499 40 Y N 1.417 121.826 120.300 0.182 0.000 2.342 40 Y HA 0.658 5.226 4.550 0.031 0.000 0.334 40 Y C -0.596 175.416 175.900 0.187 0.000 1.067 40 Y CA -0.810 57.367 58.100 0.129 0.000 1.128 40 Y CB 1.190 39.684 38.460 0.057 0.000 1.200 40 Y HN -0.030 nan 8.280 nan 0.000 0.464 41 K N 5.231 125.305 120.400 -0.543 0.000 2.471 41 K HA 0.206 4.545 4.320 0.032 0.000 0.252 41 K C -1.402 174.824 176.600 -0.623 0.000 0.938 41 K CA -0.639 55.439 56.287 -0.348 0.000 0.796 41 K CB 1.047 33.449 32.500 -0.163 0.000 1.161 41 K HN 0.754 nan 8.250 nan 0.000 0.425 42 D N 3.106 123.358 120.400 -0.245 0.000 2.417 42 D HA -0.037 4.622 4.640 0.032 0.000 0.250 42 D C -0.096 176.177 176.300 -0.046 0.000 1.166 42 D CA 0.311 54.268 54.000 -0.071 0.000 0.881 42 D CB 0.956 41.856 40.800 0.166 0.000 1.164 42 D HN 0.533 nan 8.370 nan 0.000 0.467 43 D N 3.256 123.594 120.400 -0.103 0.000 2.264 43 D HA -0.103 4.556 4.640 0.032 0.000 0.208 43 D C 1.370 177.702 176.300 0.053 0.000 0.966 43 D CA 0.661 54.633 54.000 -0.045 0.000 0.864 43 D CB 0.380 41.130 40.800 -0.083 0.000 0.933 43 D HN 0.393 nan 8.370 nan 0.000 0.499 44 R N -0.367 120.205 120.500 0.120 0.000 2.334 44 R HA 0.060 4.419 4.340 0.032 0.000 0.216 44 R C 1.738 178.133 176.300 0.158 0.000 0.905 44 R CA -0.324 55.861 56.100 0.142 0.000 1.064 44 R CB -0.472 29.934 30.300 0.178 0.000 1.046 44 R HN 0.201 nan 8.270 nan 0.000 0.508 45 F N 2.019 122.006 119.950 0.062 0.000 2.043 45 F HA -0.272 4.273 4.527 0.030 0.000 0.297 45 F C 2.120 177.957 175.800 0.061 0.000 1.121 45 F CA 1.794 59.829 58.000 0.058 0.000 1.199 45 F CB -0.296 38.701 39.000 -0.006 0.000 0.968 45 F HN -0.101 nan 8.300 nan 0.000 0.478 46 S N 0.327 115.946 115.700 -0.136 0.000 2.370 46 S HA -0.220 4.269 4.470 0.032 0.000 0.226 46 S C 2.273 176.767 174.600 -0.178 0.000 1.033 46 S CA 1.252 59.325 58.200 -0.211 0.000 1.011 46 S CB -0.959 62.233 63.200 -0.014 0.000 0.852 46 S HN 0.580 nan 8.310 nan 0.000 0.457 47 A N 2.311 125.087 122.820 -0.074 0.000 1.898 47 A HA -0.105 4.234 4.320 0.032 0.000 0.216 47 A C 1.958 179.513 177.584 -0.048 0.000 1.181 47 A CA 1.378 53.400 52.037 -0.024 0.000 0.620 47 A CB -0.635 18.393 19.000 0.046 0.000 0.819 47 A HN 0.428 nan 8.150 nan 0.000 0.442 48 N N -1.280 117.403 118.700 -0.028 0.000 2.084 48 N HA -0.172 4.587 4.740 0.032 0.000 0.190 48 N C 1.597 176.838 175.510 -0.447 0.000 1.030 48 N CA 1.660 54.678 53.050 -0.053 0.000 0.849 48 N CB -0.629 37.973 38.487 0.192 0.000 1.012 48 N HN 0.614 nan 8.380 nan 0.000 0.423 49 Y N 1.860 121.801 120.300 -0.599 0.000 2.181 49 Y HA -0.184 4.384 4.550 0.030 0.000 0.288 49 Y C 2.377 178.032 175.900 -0.408 0.000 1.146 49 Y CA 1.606 59.347 58.100 -0.598 0.000 1.164 49 Y CB -0.482 37.434 38.460 -0.907 0.000 0.982 49 Y HN 0.026 nan 8.280 nan 0.000 0.515 50 T N 0.299 114.726 114.554 -0.213 0.000 2.732 50 T HA -0.144 4.225 4.350 0.032 0.000 0.261 50 T C 1.605 176.199 174.700 -0.178 0.000 1.040 50 T CA 1.486 63.486 62.100 -0.166 0.000 1.145 50 T CB -0.272 68.540 68.868 -0.093 0.000 0.866 50 T HN 0.334 nan 8.240 nan 0.000 0.427 51 N N 1.593 120.157 118.700 -0.228 0.000 2.188 51 N HA 0.044 4.804 4.740 0.032 0.000 0.184 51 N C 2.065 177.338 175.510 -0.395 0.000 1.018 51 N CA 1.134 54.071 53.050 -0.188 0.000 0.858 51 N CB -0.544 37.965 38.487 0.035 0.000 0.989 51 N HN 0.404 nan 8.380 nan 0.000 0.426 52 A N 0.461 122.712 122.820 -0.950 0.000 1.902 52 A HA -0.181 4.158 4.320 0.032 0.000 0.217 52 A C 2.164 179.490 177.584 -0.430 0.000 1.181 52 A CA 1.074 52.530 52.037 -0.968 0.000 0.623 52 A CB -0.991 17.130 19.000 -1.467 0.000 0.818 52 A HN 0.385 nan 8.150 nan 0.000 0.443 53 Y N 1.528 121.536 120.300 -0.486 0.000 2.145 53 Y HA -0.235 4.333 4.550 0.029 0.000 0.286 53 Y C 2.101 177.872 175.900 -0.216 0.000 1.145 53 Y CA 2.209 60.102 58.100 -0.347 0.000 1.148 53 Y CB -0.309 37.919 38.460 -0.387 0.000 0.981 53 Y HN 0.323 nan 8.280 nan 0.000 0.507 54 N N 0.465 119.162 118.700 -0.006 0.000 2.289 54 N HA -0.128 4.631 4.740 0.032 0.000 0.184 54 N C 1.697 177.150 175.510 -0.095 0.000 1.016 54 N CA 1.288 54.329 53.050 -0.015 0.000 0.872 54 N CB -0.600 37.914 38.487 0.044 0.000 0.973 54 N HN 0.524 nan 8.380 nan 0.000 0.433 55 A N -0.279 122.489 122.820 -0.086 0.000 2.208 55 A HA 0.376 4.715 4.320 0.032 0.000 0.209 55 A C 1.492 179.023 177.584 -0.087 0.000 1.161 55 A CA 0.903 52.920 52.037 -0.033 0.000 0.782 55 A CB -0.300 18.751 19.000 0.085 0.000 0.816 55 A HN 0.319 nan 8.150 nan 0.000 0.477 56 G N -1.113 107.567 108.800 -0.201 0.000 2.141 56 G HA2 -0.165 3.814 3.960 0.032 0.000 0.231 56 G HA3 -0.165 3.814 3.960 0.032 0.000 0.231 56 G C -0.036 174.763 174.900 -0.168 0.000 0.984 56 G CA 0.061 45.030 45.100 -0.218 0.000 0.660 56 G HN 0.287 nan 8.290 nan 0.000 0.525 57 I N 1.381 121.857 120.570 -0.156 0.000 2.441 57 I HA 0.316 4.505 4.170 0.032 0.000 0.287 57 I C 1.201 177.231 176.117 -0.145 0.000 1.049 57 I CA -0.848 60.395 61.300 -0.095 0.000 1.381 57 I CB 1.035 39.013 38.000 -0.037 0.000 1.409 57 I HN 0.036 nan 8.210 nan 0.000 0.523 58 I N 7.352 127.878 120.570 -0.072 0.000 2.421 58 I HA 0.084 4.273 4.170 0.032 0.000 0.291 58 I C 0.285 176.353 176.117 -0.082 0.000 1.089 58 I CA -0.194 61.062 61.300 -0.072 0.000 1.354 58 I CB 0.087 38.068 38.000 -0.030 0.000 1.413 58 I HN 0.591 nan 8.210 nan 0.000 0.513 59 R N 5.182 125.596 120.500 -0.143 0.000 2.795 59 R HA 0.936 5.295 4.340 0.032 0.000 0.275 59 R C -0.601 175.632 176.300 -0.113 0.000 0.981 59 R CA -0.818 55.171 56.100 -0.186 0.000 0.917 59 R CB 1.452 31.590 30.300 -0.271 0.000 1.202 59 R HN 0.517 nan 8.270 nan 0.000 0.469 60 G N -0.500 108.237 108.800 -0.105 0.000 2.798 60 G HA2 0.741 4.721 3.960 0.032 0.000 0.286 60 G HA3 0.741 4.721 3.960 0.032 0.000 0.286 60 G C -1.569 173.729 174.900 0.662 0.000 1.389 60 G CA -0.715 44.547 45.100 0.271 0.000 0.894 60 G HN 0.762 nan 8.290 nan 0.000 0.488 61 A N -0.899 122.427 122.820 0.844 0.000 2.330 61 A HA 0.901 5.240 4.320 0.032 0.000 0.329 61 A C -1.119 177.004 177.584 0.899 0.000 1.135 61 A CA -0.696 51.838 52.037 0.829 0.000 0.817 61 A CB 1.240 20.597 19.000 0.595 0.000 1.269 61 A HN 1.700 nan 8.150 nan 0.000 0.469 62 Y N -0.895 119.731 120.300 0.542 0.000 2.545 62 Y HA 0.742 5.310 4.550 0.031 0.000 0.348 62 Y C -0.769 175.086 175.900 -0.075 0.000 1.002 62 Y CA -1.104 57.102 58.100 0.177 0.000 1.039 62 Y CB 1.073 39.577 38.460 0.074 0.000 1.271 62 Y HN 0.836 nan 8.280 nan 0.000 0.467 63 H N 3.279 122.092 119.070 -0.427 0.000 2.481 63 H HA 0.402 4.978 4.556 0.033 0.000 0.333 63 H C -1.956 173.332 175.328 -0.066 0.000 1.066 63 H CA -1.391 54.403 56.048 -0.424 0.000 1.209 63 H CB 0.941 30.171 29.762 -0.887 0.000 1.445 63 H HN 0.718 nan 8.280 nan 0.000 0.488 64 F N 5.106 124.730 119.950 -0.544 0.000 2.404 64 F HA 0.488 5.034 4.527 0.032 0.000 0.359 64 F C 0.054 175.487 175.800 -0.612 0.000 1.134 64 F CA -0.571 57.201 58.000 -0.380 0.000 1.160 64 F CB -0.205 38.694 39.000 -0.170 0.000 1.186 64 F HN 0.759 nan 8.300 nan 0.000 0.526 65 A N 6.528 129.059 122.820 -0.482 0.000 2.462 65 A HA 0.510 4.849 4.320 0.032 0.000 0.243 65 A C 0.107 177.526 177.584 -0.276 0.000 1.076 65 A CA -0.469 51.418 52.037 -0.250 0.000 0.773 65 A CB 0.311 19.062 19.000 -0.415 0.000 1.010 65 A HN 0.710 nan 8.150 nan 0.000 0.493 66 R N 2.428 122.821 120.500 -0.178 0.000 2.585 66 R HA 0.241 4.600 4.340 0.032 0.000 0.278 66 R C -2.639 173.419 176.300 -0.403 0.000 1.663 66 R CA -1.686 54.256 56.100 -0.263 0.000 1.592 66 R CB 0.728 31.080 30.300 0.086 0.000 1.200 66 R HN 0.426 nan 8.270 nan 0.000 0.611 67 P HA -0.170 nan 4.420 nan 0.000 0.222 67 P C 0.937 178.045 177.300 -0.320 0.000 1.142 67 P CA 1.087 63.500 63.100 -1.145 0.000 0.788 67 P CB 0.295 30.986 31.700 -1.682 0.000 0.767 68 N N -0.570 118.064 118.700 -0.109 0.000 2.409 68 N HA -0.041 4.719 4.740 0.032 0.000 0.179 68 N C 1.448 177.028 175.510 0.117 0.000 1.032 68 N CA 1.175 54.274 53.050 0.083 0.000 0.898 68 N CB -0.678 37.913 38.487 0.172 0.000 0.971 68 N HN 0.051 nan 8.380 nan 0.000 0.441 69 A N 0.261 123.159 122.820 0.129 0.000 2.072 69 A HA 0.184 4.523 4.320 0.032 0.000 0.216 69 A C 1.084 178.773 177.584 0.176 0.000 1.156 69 A CA 0.856 52.981 52.037 0.147 0.000 0.701 69 A CB -0.133 18.953 19.000 0.144 0.000 0.816 69 A HN 0.627 nan 8.150 nan 0.000 0.458 70 S N -2.042 113.819 115.700 0.269 0.000 2.643 70 S HA 0.448 4.937 4.470 0.032 0.000 0.266 70 S C -0.236 174.609 174.600 0.410 0.000 1.130 70 S CA -0.051 58.304 58.200 0.258 0.000 0.817 70 S CB 0.177 63.493 63.200 0.195 0.000 1.107 70 S HN 1.150 nan 8.310 nan 0.000 0.471 71 S N 0.064 115.891 115.700 0.212 0.000 2.608 71 S HA 0.534 5.023 4.470 0.032 0.000 0.261 71 S C 1.487 175.861 174.600 -0.377 0.000 1.314 71 S CA -0.080 58.138 58.200 0.030 0.000 0.992 71 S CB 0.090 63.264 63.200 -0.042 0.000 0.935 71 S HN 1.738 nan 8.310 nan 0.000 0.564 72 G N 0.385 108.477 108.800 -1.179 0.000 2.408 72 G HA2 -0.098 3.881 3.960 0.032 0.000 0.217 72 G HA3 -0.098 3.881 3.960 0.032 0.000 0.217 72 G C 1.234 175.787 174.900 -0.580 0.000 1.150 72 G CA 1.055 45.238 45.100 -1.529 0.000 0.776 72 G HN 0.741 nan 8.290 nan 0.000 0.542 73 T N 1.685 116.022 114.554 -0.361 0.000 2.708 73 T HA -0.015 4.354 4.350 0.032 0.000 0.266 73 T C 2.839 177.428 174.700 -0.186 0.000 1.037 73 T CA 1.570 63.534 62.100 -0.228 0.000 1.146 73 T CB -0.393 68.397 68.868 -0.130 0.000 0.865 73 T HN 0.362 nan 8.240 nan 0.000 0.435 74 A N 1.207 123.959 122.820 -0.114 0.000 1.902 74 A HA -0.169 4.170 4.320 0.032 0.000 0.217 74 A C 2.258 179.855 177.584 0.021 0.000 1.181 74 A CA 1.592 53.613 52.037 -0.026 0.000 0.623 74 A CB -0.655 18.360 19.000 0.024 0.000 0.818 74 A HN 0.536 nan 8.150 nan 0.000 0.443 75 Q N -1.004 118.824 119.800 0.047 0.000 2.230 75 Q HA 0.017 4.376 4.340 0.032 0.000 0.202 75 Q C 2.343 178.288 176.000 -0.091 0.000 0.963 75 Q CA 0.927 56.828 55.803 0.164 0.000 0.866 75 Q CB -0.279 28.746 28.738 0.478 0.000 0.931 75 Q HN 0.701 nan 8.270 nan 0.000 0.452 76 A N 1.176 123.684 122.820 -0.520 0.000 1.898 76 A HA -0.204 4.135 4.320 0.032 0.000 0.216 76 A C 1.630 179.069 177.584 -0.241 0.000 1.181 76 A CA 1.567 53.051 52.037 -0.921 0.000 0.620 76 A CB -0.291 18.040 19.000 -1.115 0.000 0.819 76 A HN 0.226 nan 8.150 nan 0.000 0.442 77 D N -1.605 118.712 120.400 -0.139 0.000 2.117 77 D HA -0.146 4.513 4.640 0.032 0.000 0.198 77 D C 1.705 178.038 176.300 0.054 0.000 0.982 77 D CA 1.475 55.452 54.000 -0.038 0.000 0.828 77 D CB -0.382 40.405 40.800 -0.022 0.000 0.967 77 D HN 0.527 nan 8.370 nan 0.000 0.464 78 Y N 0.989 121.277 120.300 -0.020 0.000 2.128 78 Y HA -0.267 4.303 4.550 0.033 0.000 0.284 78 Y C 2.099 178.054 175.900 0.092 0.000 1.154 78 Y CA 1.184 59.306 58.100 0.037 0.000 1.149 78 Y CB -0.843 37.661 38.460 0.074 0.000 0.976 78 Y HN -0.092 nan 8.280 nan 0.000 0.505 79 F N 0.787 120.583 119.950 -0.257 0.000 2.102 79 F HA -0.125 4.422 4.527 0.034 0.000 0.298 79 F C 2.376 178.102 175.800 -0.124 0.000 1.105 79 F CA 1.789 59.635 58.000 -0.257 0.000 1.239 79 F CB -1.164 37.767 39.000 -0.114 0.000 0.991 79 F HN 0.073 nan 8.300 nan 0.000 0.474 80 A N -1.039 121.706 122.820 -0.126 0.000 2.019 80 A HA -0.127 4.213 4.320 0.032 0.000 0.219 80 A C 2.293 179.759 177.584 -0.196 0.000 1.164 80 A CA 1.868 53.783 52.037 -0.203 0.000 0.644 80 A CB -1.035 17.901 19.000 -0.107 0.000 0.805 80 A HN 0.409 nan 8.150 nan 0.000 0.449 81 S N -0.238 115.373 115.700 -0.148 0.000 2.548 81 S HA 0.079 4.569 4.470 0.032 0.000 0.215 81 S C 0.641 175.148 174.600 -0.156 0.000 0.976 81 S CA -0.086 58.046 58.200 -0.112 0.000 0.908 81 S CB -0.040 63.140 63.200 -0.033 0.000 0.781 81 S HN 0.640 nan 8.310 nan 0.000 0.519 82 N N 0.472 119.012 118.700 -0.268 0.000 2.610 82 N HA 0.290 5.049 4.740 0.032 0.000 0.307 82 N C 0.532 175.764 175.510 -0.464 0.000 1.813 82 N CA 0.376 53.235 53.050 -0.318 0.000 0.901 82 N CB 1.412 39.661 38.487 -0.397 0.000 1.354 82 N HN 0.407 nan 8.380 nan 0.000 0.491 83 G N -0.177 108.357 108.800 -0.444 0.000 2.380 83 G HA2 -0.208 3.771 3.960 0.032 0.000 0.197 83 G HA3 -0.208 3.771 3.960 0.032 0.000 0.197 83 G C 0.905 175.507 174.900 -0.497 0.000 1.001 83 G CA -0.097 44.644 45.100 -0.598 0.000 0.668 83 G HN 0.410 nan 8.290 nan 0.000 0.483 84 G N 1.088 109.421 108.800 -0.778 0.000 2.985 84 G HA2 0.489 4.468 3.960 0.032 0.000 0.209 84 G HA3 0.489 4.468 3.960 0.032 0.000 0.209 84 G C 1.000 175.745 174.900 -0.258 0.000 1.165 84 G CA 1.177 45.657 45.100 -1.033 0.000 0.776 84 G HN 1.192 nan 8.290 nan 0.000 0.541 85 G N -0.687 108.016 108.800 -0.162 0.000 2.614 85 G HA2 0.321 4.300 3.960 0.032 0.000 0.239 85 G HA3 0.321 4.300 3.960 0.032 0.000 0.239 85 G C -1.059 173.940 174.900 0.164 0.000 1.240 85 G CA -0.514 44.573 45.100 -0.022 0.000 0.842 85 G HN 0.256 nan 8.290 nan 0.000 0.584 86 W N 1.224 122.516 121.300 -0.014 0.000 3.032 86 W HA 0.605 5.267 4.660 0.004 0.000 0.335 86 W C -0.288 176.243 176.519 0.020 0.000 1.154 86 W CA -0.579 56.797 57.345 0.052 0.000 1.204 86 W CB 2.067 31.575 29.460 0.080 0.000 1.416 86 W HN 0.930 nan 8.180 nan 0.000 0.521 87 S N 4.131 119.019 115.700 -1.354 0.000 2.547 87 S HA 0.495 4.984 4.470 0.032 0.000 0.270 87 S C -1.384 172.233 174.600 -1.637 0.000 1.150 87 S CA -1.222 56.135 58.200 -1.404 0.000 0.850 87 S CB 1.781 64.641 63.200 -0.566 0.000 1.118 87 S HN 0.772 nan 8.310 nan 0.000 0.461 88 R N 1.041 120.845 120.500 -1.161 0.000 2.296 88 R HA 0.330 4.689 4.340 0.032 0.000 0.323 88 R C -0.727 175.424 176.300 -0.248 0.000 1.067 88 R CA 0.399 56.213 56.100 -0.476 0.000 0.946 88 R CB -0.115 30.120 30.300 -0.109 0.000 0.991 88 R HN 0.846 nan 8.270 nan 0.000 0.448 89 D N 3.357 123.672 120.400 -0.142 0.000 2.704 89 D HA 0.020 4.679 4.640 0.032 0.000 0.291 89 D C -0.390 175.915 176.300 0.008 0.000 1.610 89 D CA -0.531 53.439 54.000 -0.049 0.000 0.807 89 D CB -0.179 40.600 40.800 -0.034 0.000 1.233 89 D HN 0.647 nan 8.370 nan 0.000 0.445 90 N N 0.680 119.386 118.700 0.010 0.000 2.900 90 N HA -0.222 4.537 4.740 0.032 0.000 0.240 90 N C 0.362 175.860 175.510 -0.020 0.000 0.953 90 N CA 1.275 54.327 53.050 0.003 0.000 0.950 90 N CB -0.825 37.648 38.487 -0.024 0.000 1.102 90 N HN 0.525 nan 8.380 nan 0.000 0.593 91 R N -0.686 119.811 120.500 -0.005 0.000 2.549 91 R HA 0.182 4.541 4.340 0.032 0.000 0.399 91 R C -0.628 175.673 176.300 0.002 0.000 0.964 91 R CA 0.019 56.091 56.100 -0.047 0.000 1.173 91 R CB 1.045 31.232 30.300 -0.189 0.000 1.535 91 R HN -0.045 nan 8.270 nan 0.000 0.551 92 T N 1.708 116.306 114.554 0.073 0.000 2.815 92 T HA 0.435 4.804 4.350 0.032 0.000 0.289 92 T C -0.118 174.804 174.700 0.369 0.000 1.000 92 T CA -0.462 61.725 62.100 0.145 0.000 0.958 92 T CB 1.777 70.675 68.868 0.049 0.000 0.944 92 T HN -0.018 nan 8.240 nan 0.000 0.442 93 L N 4.969 126.359 121.223 0.278 0.000 2.421 93 L HA 0.453 4.812 4.340 0.032 0.000 0.263 93 L C -1.723 175.433 176.870 0.477 0.000 1.122 93 L CA -2.342 52.675 54.840 0.295 0.000 0.804 93 L CB 0.593 42.655 42.059 0.006 0.000 1.150 93 L HN 0.340 nan 8.230 nan 0.000 0.457 94 P HA 0.051 nan 4.420 nan 0.000 0.271 94 P C -0.202 177.431 177.300 0.554 0.000 1.218 94 P CA -0.254 63.035 63.100 0.315 0.000 0.780 94 P CB 0.529 32.319 31.700 0.149 0.000 0.901 95 G N 1.219 110.385 108.800 0.610 0.000 2.664 95 G HA2 0.332 4.311 3.960 0.032 0.000 0.242 95 G HA3 0.332 4.311 3.960 0.032 0.000 0.242 95 G C -0.615 174.486 174.900 0.334 0.000 1.225 95 G CA -0.304 45.147 45.100 0.584 0.000 0.849 95 G HN 0.390 nan 8.290 nan 0.000 0.581 96 V N 1.445 121.535 119.914 0.294 0.000 2.555 96 V HA 0.343 4.482 4.120 0.032 0.000 0.302 96 V C -0.332 175.693 176.094 -0.115 0.000 1.038 96 V CA -0.739 61.584 62.300 0.038 0.000 0.887 96 V CB 1.649 33.406 31.823 -0.110 0.000 0.991 96 V HN 0.664 nan 8.190 nan 0.000 0.434 97 L N 4.589 125.724 121.223 -0.147 0.000 2.259 97 L HA 0.536 4.895 4.340 0.032 0.000 0.288 97 L C -0.219 176.499 176.870 -0.254 0.000 1.051 97 L CA 0.152 54.784 54.840 -0.347 0.000 0.824 97 L CB 0.913 42.708 42.059 -0.440 0.000 1.206 97 L HN 0.650 nan 8.230 nan 0.000 0.429 98 D N 6.087 126.292 120.400 -0.324 0.000 2.411 98 D HA 0.185 4.844 4.640 0.032 0.000 0.225 98 D C -0.833 175.104 176.300 -0.605 0.000 1.156 98 D CA 0.049 53.808 54.000 -0.402 0.000 0.874 98 D CB 0.501 40.994 40.800 -0.512 0.000 1.034 98 D HN 0.627 nan 8.370 nan 0.000 0.502 99 I N 3.767 124.010 120.570 -0.545 0.000 2.411 99 I HA 0.312 4.501 4.170 0.032 0.000 0.284 99 I C -0.620 174.808 176.117 -1.149 0.000 1.012 99 I CA -0.304 60.505 61.300 -0.818 0.000 1.119 99 I CB 0.729 38.387 38.000 -0.569 0.000 1.261 99 I HN 0.430 nan 8.210 nan 0.000 0.448 100 E N 4.038 123.502 120.200 -1.227 0.000 2.435 100 E HA 0.352 4.721 4.350 0.032 0.000 0.272 100 E C -1.131 175.043 176.600 -0.710 0.000 1.031 100 E CA -1.041 54.691 56.400 -1.114 0.000 0.872 100 E CB 0.672 30.099 29.700 -0.454 0.000 1.588 100 E HN 0.457 nan 8.360 nan 0.000 0.460 101 H N 1.113 120.024 119.070 -0.264 0.000 3.195 101 H HA -0.022 4.553 4.556 0.032 0.000 0.302 101 H C -0.009 175.325 175.328 0.009 0.000 0.950 101 H CA 0.651 56.758 56.048 0.099 0.000 1.398 101 H CB -0.001 29.822 29.762 0.102 0.000 1.377 101 H HN 0.331 nan 8.280 nan 0.000 0.572 102 N N 5.188 123.801 118.700 -0.146 0.000 2.411 102 N HA -0.046 4.714 4.740 0.032 0.000 0.261 102 N C -1.578 173.930 175.510 -0.004 0.000 1.248 102 N CA -1.407 51.442 53.050 -0.336 0.000 0.885 102 N CB 0.774 38.745 38.487 -0.861 0.000 1.062 102 N HN 0.437 nan 8.380 nan 0.000 0.471 103 P HA 0.038 nan 4.420 nan 0.000 0.240 103 P C -0.674 176.643 177.300 0.027 0.000 1.190 103 P CA 0.445 63.587 63.100 0.070 0.000 0.781 103 P CB 0.245 31.975 31.700 0.051 0.000 0.931 104 S N -1.365 114.346 115.700 0.018 0.000 2.512 104 S HA 0.646 5.135 4.470 0.032 0.000 0.161 104 S C 0.072 174.670 174.600 -0.003 0.000 1.383 104 S CA -0.131 58.076 58.200 0.011 0.000 1.248 104 S CB 0.416 63.631 63.200 0.025 0.000 1.488 104 S HN 0.394 nan 8.310 nan 0.000 0.382 105 G N 0.892 109.669 108.800 -0.038 0.000 2.356 105 G HA2 0.536 4.516 3.960 0.032 0.000 0.288 105 G HA3 0.536 4.516 3.960 0.032 0.000 0.288 105 G C -0.466 174.371 174.900 -0.106 0.000 1.302 105 G CA -0.345 44.724 45.100 -0.052 0.000 0.887 105 G HN 1.296 nan 8.290 nan 0.000 0.521 106 A N 0.205 122.962 122.820 -0.105 0.000 2.587 106 A HA 0.433 4.772 4.320 0.032 0.000 0.235 106 A C 1.949 179.391 177.584 -0.237 0.000 1.044 106 A CA 1.302 53.261 52.037 -0.130 0.000 0.754 106 A CB -0.268 18.673 19.000 -0.097 0.000 0.968 106 A HN 1.951 nan 8.150 nan 0.000 0.509 107 M N 1.433 120.913 119.600 -0.200 0.000 2.202 107 M HA -0.118 4.382 4.480 0.032 0.000 0.262 107 M C 1.047 177.195 176.300 -0.253 0.000 1.063 107 M CA 2.319 57.477 55.300 -0.237 0.000 1.097 107 M CB -0.651 31.823 32.600 -0.210 0.000 1.382 107 M HN 0.437 nan 8.290 nan 0.000 0.413 108 c N 0.409 118.874 118.600 -0.226 0.000 2.525 108 c HA 0.290 4.880 4.570 0.032 0.000 0.313 108 c C -0.145 174.007 174.090 0.102 0.000 1.311 108 c CA -0.636 55.633 56.329 -0.100 0.000 1.725 108 c CB -2.356 39.993 42.510 -0.269 0.000 1.926 108 c HN 0.800 nan 8.230 nan 0.000 0.595 109 Y N -0.198 120.098 120.300 -0.007 0.000 4.324 109 Y HA -0.261 4.309 4.550 0.033 0.000 0.224 109 Y C 1.559 177.434 175.900 -0.043 0.000 1.113 109 Y CA 1.376 59.461 58.100 -0.026 0.000 1.887 109 Y CB -1.924 36.497 38.460 -0.065 0.000 1.602 109 Y HN 0.568 nan 8.280 nan 0.000 0.654 110 G N -0.721 108.103 108.800 0.040 0.000 2.162 110 G HA2 -0.312 3.667 3.960 0.032 0.000 0.260 110 G HA3 -0.312 3.667 3.960 0.032 0.000 0.260 110 G C 0.012 174.917 174.900 0.009 0.000 0.976 110 G CA 0.227 45.337 45.100 0.017 0.000 0.655 110 G HN 0.469 nan 8.290 nan 0.000 0.533 111 L N 1.604 122.829 121.223 0.004 0.000 2.322 111 L HA 0.594 4.953 4.340 0.032 0.000 0.279 111 L C 1.363 178.188 176.870 -0.074 0.000 1.036 111 L CA -0.365 54.462 54.840 -0.020 0.000 0.807 111 L CB 1.669 43.720 42.059 -0.013 0.000 1.226 111 L HN 0.378 nan 8.230 nan 0.000 0.433 112 S N -0.526 115.127 115.700 -0.079 0.000 2.606 112 S HA 0.045 4.534 4.470 0.032 0.000 0.257 112 S C 1.294 175.793 174.600 -0.167 0.000 1.327 112 S CA -0.013 58.117 58.200 -0.116 0.000 0.984 112 S CB 0.999 64.141 63.200 -0.097 0.000 0.941 112 S HN 0.805 nan 8.310 nan 0.000 0.576 113 T N -1.756 112.672 114.554 -0.209 0.000 2.788 113 T HA -0.127 4.242 4.350 0.032 0.000 0.268 113 T C 1.727 176.240 174.700 -0.312 0.000 1.044 113 T CA 1.787 63.714 62.100 -0.288 0.000 1.139 113 T CB -1.511 67.182 68.868 -0.291 0.000 0.867 113 T HN 0.649 nan 8.240 nan 0.000 0.454 114 T N 2.079 116.487 114.554 -0.243 0.000 2.777 114 T HA -0.069 4.300 4.350 0.032 0.000 0.266 114 T C 2.174 176.757 174.700 -0.195 0.000 1.040 114 T CA 1.381 63.334 62.100 -0.244 0.000 1.141 114 T CB -0.344 68.427 68.868 -0.162 0.000 0.868 114 T HN 0.534 nan 8.240 nan 0.000 0.444 115 Q N -0.009 119.719 119.800 -0.120 0.000 2.167 115 Q HA -0.008 4.351 4.340 0.032 0.000 0.202 115 Q C 2.231 178.231 176.000 0.000 0.000 0.970 115 Q CA 1.102 56.884 55.803 -0.036 0.000 0.855 115 Q CB -0.238 28.500 28.738 -0.001 0.000 0.911 115 Q HN 0.351 nan 8.270 nan 0.000 0.438 116 M N 0.535 120.085 119.600 -0.084 0.000 2.200 116 M HA -0.092 4.407 4.480 0.032 0.000 0.265 116 M C 1.677 177.936 176.300 -0.068 0.000 1.066 116 M CA 1.593 56.868 55.300 -0.041 0.000 1.127 116 M CB 0.079 32.585 32.600 -0.157 0.000 1.379 116 M HN -0.065 nan 8.290 nan 0.000 0.420 117 R N -1.205 119.073 120.500 -0.370 0.000 2.081 117 R HA -0.110 4.249 4.340 0.032 0.000 0.235 117 R C 2.034 178.168 176.300 -0.276 0.000 1.131 117 R CA 2.005 57.638 56.100 -0.778 0.000 0.960 117 R CB -1.022 28.427 30.300 -1.418 0.000 0.856 117 R HN 0.392 nan 8.270 nan 0.000 0.436 118 T N -0.023 114.459 114.554 -0.120 0.000 2.746 118 T HA -0.209 4.160 4.350 0.032 0.000 0.267 118 T C 1.239 176.041 174.700 0.171 0.000 1.039 118 T CA 1.342 63.466 62.100 0.040 0.000 1.142 118 T CB -0.310 68.576 68.868 0.030 0.000 0.866 118 T HN 0.457 nan 8.240 nan 0.000 0.444 119 W N 1.363 122.692 121.300 0.049 0.000 2.335 119 W HA -0.083 4.598 4.660 0.034 0.000 0.311 119 W C 1.880 178.533 176.519 0.223 0.000 1.213 119 W CA 1.006 58.425 57.345 0.122 0.000 1.274 119 W CB -0.344 29.170 29.460 0.089 0.000 1.148 119 W HN 0.184 nan 8.180 nan 0.000 0.498 120 I N 0.301 121.255 120.570 0.640 0.000 2.252 120 I HA -0.325 3.864 4.170 0.032 0.000 0.245 120 I C 2.178 178.621 176.117 0.543 0.000 1.102 120 I CA 1.741 63.436 61.300 0.657 0.000 1.385 120 I CB -0.787 37.646 38.000 0.722 0.000 1.064 120 I HN 0.065 nan 8.210 nan 0.000 0.414 121 N N 0.956 119.942 118.700 0.478 0.000 2.166 121 N HA -0.207 4.552 4.740 0.032 0.000 0.186 121 N C 1.451 177.145 175.510 0.307 0.000 1.019 121 N CA 1.528 54.827 53.050 0.415 0.000 0.856 121 N CB -0.025 38.683 38.487 0.368 0.000 0.993 121 N HN 0.186 nan 8.380 nan 0.000 0.426 122 D N -0.682 119.829 120.400 0.185 0.000 2.117 122 D HA -0.130 4.529 4.640 0.032 0.000 0.198 122 D C 1.524 177.849 176.300 0.042 0.000 0.982 122 D CA 0.621 54.656 54.000 0.057 0.000 0.828 122 D CB -0.438 40.313 40.800 -0.082 0.000 0.967 122 D HN 0.279 nan 8.370 nan 0.000 0.464 123 F N 1.212 121.096 119.950 -0.110 0.000 2.134 123 F HA -0.206 4.341 4.527 0.032 0.000 0.299 123 F C 2.400 178.283 175.800 0.137 0.000 1.097 123 F CA 1.474 59.423 58.000 -0.085 0.000 1.264 123 F CB -0.253 38.669 39.000 -0.129 0.000 1.001 123 F HN 0.087 nan 8.300 nan 0.000 0.479 124 H N 0.258 119.587 119.070 0.433 0.000 2.321 124 H HA -0.122 4.453 4.556 0.032 0.000 0.300 124 H C 2.113 177.583 175.328 0.237 0.000 1.087 124 H CA 1.671 57.948 56.048 0.383 0.000 1.319 124 H CB -0.466 29.500 29.762 0.339 0.000 1.379 124 H HN 0.333 nan 8.280 nan 0.000 0.501 125 A N 1.126 124.128 122.820 0.302 0.000 1.902 125 A HA -0.190 4.149 4.320 0.032 0.000 0.217 125 A C 2.550 180.145 177.584 0.019 0.000 1.181 125 A CA 1.873 54.014 52.037 0.172 0.000 0.623 125 A CB -0.517 18.580 19.000 0.163 0.000 0.818 125 A HN 0.378 nan 8.150 nan 0.000 0.443 126 R N -1.602 118.883 120.500 -0.026 0.000 2.090 126 R HA -0.094 4.265 4.340 0.032 0.000 0.228 126 R C 1.880 178.109 176.300 -0.118 0.000 1.110 126 R CA 1.693 57.735 56.100 -0.097 0.000 0.973 126 R CB -1.077 29.126 30.300 -0.160 0.000 0.869 126 R HN 0.576 nan 8.270 nan 0.000 0.440 127 Y N 0.945 121.104 120.300 -0.235 0.000 2.224 127 Y HA -0.129 4.444 4.550 0.037 0.000 0.289 127 Y C 2.049 177.880 175.900 -0.115 0.000 1.146 127 Y CA 2.074 60.072 58.100 -0.170 0.000 1.182 127 Y CB -0.106 38.318 38.460 -0.060 0.000 0.983 127 Y HN 0.083 nan 8.280 nan 0.000 0.524 128 K N -0.245 120.044 120.400 -0.186 0.000 2.057 128 K HA -0.106 4.234 4.320 0.032 0.000 0.206 128 K C 2.251 178.748 176.600 -0.172 0.000 1.050 128 K CA 1.025 57.181 56.287 -0.217 0.000 0.935 128 K CB -0.325 32.058 32.500 -0.196 0.000 0.715 128 K HN 0.331 nan 8.250 nan 0.000 0.439 129 A N 1.470 124.214 122.820 -0.126 0.000 1.933 129 A HA -0.138 4.201 4.320 0.032 0.000 0.218 129 A C 2.025 179.537 177.584 -0.120 0.000 1.175 129 A CA 1.166 53.149 52.037 -0.091 0.000 0.628 129 A CB -0.359 18.603 19.000 -0.063 0.000 0.814 129 A HN 0.194 nan 8.150 nan 0.000 0.444 130 R N -0.636 119.754 120.500 -0.184 0.000 2.090 130 R HA -0.057 4.302 4.340 0.032 0.000 0.228 130 R C 2.053 178.229 176.300 -0.206 0.000 1.110 130 R CA 1.936 57.920 56.100 -0.193 0.000 0.973 130 R CB -0.955 29.207 30.300 -0.230 0.000 0.869 130 R HN 0.734 nan 8.270 nan 0.000 0.440 131 T N -3.766 110.596 114.554 -0.320 0.000 2.975 131 T HA 0.006 4.375 4.350 0.032 0.000 0.257 131 T C 0.877 175.539 174.700 -0.063 0.000 1.003 131 T CA 0.976 62.953 62.100 -0.205 0.000 0.932 131 T CB 0.225 68.827 68.868 -0.443 0.000 1.087 131 T HN 0.318 nan 8.240 nan 0.000 0.512 132 T N -0.420 114.058 114.554 -0.128 0.000 6.412 132 T HA -0.186 4.183 4.350 0.032 0.000 0.279 132 T C 0.159 174.763 174.700 -0.161 0.000 2.177 132 T CA 0.748 62.796 62.100 -0.086 0.000 3.599 132 T CB -1.826 67.048 68.868 0.011 0.000 1.259 132 T HN 0.608 nan 8.240 nan 0.000 1.146 133 R N 1.854 122.211 120.500 -0.238 0.000 2.598 133 R HA 0.626 4.985 4.340 0.032 0.000 0.279 133 R C -0.477 175.815 176.300 -0.013 0.000 0.984 133 R CA -0.882 55.095 56.100 -0.204 0.000 0.999 133 R CB 0.478 30.602 30.300 -0.295 0.000 1.114 133 R HN 0.392 nan 8.270 nan 0.000 0.493 134 D N 1.349 121.783 120.400 0.056 0.000 2.317 134 D HA 0.033 4.692 4.640 0.032 0.000 0.252 134 D C 0.013 176.484 176.300 0.285 0.000 1.174 134 D CA -0.134 53.973 54.000 0.179 0.000 0.866 134 D CB 1.424 42.382 40.800 0.263 0.000 1.127 134 D HN 0.050 nan 8.370 nan 0.000 0.467 135 V N 3.716 123.840 119.914 0.350 0.000 2.763 135 V HA -0.021 4.119 4.120 0.032 0.000 0.306 135 V C 0.034 176.307 176.094 0.297 0.000 1.059 135 V CA -0.147 62.340 62.300 0.311 0.000 1.138 135 V CB 1.169 33.155 31.823 0.272 0.000 0.940 135 V HN 0.228 nan 8.190 nan 0.000 0.489 136 V N 8.188 128.250 119.914 0.247 0.000 2.498 136 V HA 0.322 4.461 4.120 0.032 0.000 0.279 136 V C 0.329 176.547 176.094 0.206 0.000 1.048 136 V CA -0.190 62.266 62.300 0.260 0.000 0.967 136 V CB 1.316 33.312 31.823 0.287 0.000 0.988 136 V HN 0.669 nan 8.190 nan 0.000 0.473 137 I N 5.455 126.147 120.570 0.203 0.000 2.304 137 I HA 0.289 4.478 4.170 0.032 0.000 0.291 137 I C -0.745 175.434 176.117 0.104 0.000 1.018 137 I CA -0.463 60.920 61.300 0.138 0.000 1.260 137 I CB 0.783 38.863 38.000 0.133 0.000 1.390 137 I HN 0.634 nan 8.210 nan 0.000 0.475 138 Y N 7.370 127.582 120.300 -0.147 0.000 2.328 138 Y HA 0.605 5.174 4.550 0.031 0.000 0.337 138 Y C -0.074 175.601 175.900 -0.376 0.000 1.008 138 Y CA 0.043 57.895 58.100 -0.413 0.000 1.129 138 Y CB 1.398 39.346 38.460 -0.853 0.000 1.185 138 Y HN 0.614 nan 8.280 nan 0.000 0.476 139 T N 3.006 117.057 114.554 -0.839 0.000 2.677 139 T HA 0.416 4.786 4.350 0.032 0.000 0.305 139 T C -1.137 173.286 174.700 -0.463 0.000 1.569 139 T CA -0.206 61.582 62.100 -0.519 0.000 0.984 139 T CB 0.639 69.541 68.868 0.057 0.000 1.629 139 T HN 0.765 nan 8.240 nan 0.000 0.494 140 T N 0.137 114.607 114.554 -0.140 0.000 2.943 140 T HA 0.737 5.107 4.350 0.032 0.000 0.284 140 T C 1.603 176.409 174.700 0.176 0.000 1.015 140 T CA -0.044 62.004 62.100 -0.087 0.000 1.042 140 T CB 1.287 70.098 68.868 -0.095 0.000 1.055 140 T HN 0.860 nan 8.240 nan 0.000 0.500 141 A N 1.609 124.494 122.820 0.109 0.000 1.902 141 A HA -0.014 4.326 4.320 0.032 0.000 0.217 141 A C 2.554 180.262 177.584 0.206 0.000 1.181 141 A CA 1.949 54.106 52.037 0.201 0.000 0.623 141 A CB -1.449 17.598 19.000 0.077 0.000 0.818 141 A HN 0.810 nan 8.150 nan 0.000 0.443 142 S N -1.816 113.959 115.700 0.125 0.000 2.359 142 S HA -0.222 4.267 4.470 0.032 0.000 0.224 142 S C 1.551 176.234 174.600 0.139 0.000 1.035 142 S CA 1.554 59.825 58.200 0.120 0.000 1.018 142 S CB -0.483 62.798 63.200 0.135 0.000 0.876 142 S HN 0.800 nan 8.310 nan 0.000 0.448 143 W N 1.347 122.696 121.300 0.081 0.000 2.379 143 W HA -0.086 4.593 4.660 0.032 0.000 0.307 143 W C 2.214 178.759 176.519 0.044 0.000 1.200 143 W CA 1.228 58.558 57.345 -0.024 0.000 1.297 143 W CB -0.416 29.048 29.460 0.007 0.000 1.140 143 W HN 0.373 nan 8.180 nan 0.000 0.507 144 W N 1.475 122.974 121.300 0.331 0.000 2.333 144 W HA -0.292 4.388 4.660 0.032 0.000 0.316 144 W C 1.763 178.279 176.519 -0.006 0.000 1.215 144 W CA 2.122 59.616 57.345 0.249 0.000 1.278 144 W CB -0.872 28.783 29.460 0.324 0.000 1.154 144 W HN -0.104 nan 8.180 nan 0.000 0.486 145 N N -0.204 118.558 118.700 0.103 0.000 2.120 145 N HA -0.141 4.618 4.740 0.032 0.000 0.188 145 N C 1.673 177.049 175.510 -0.224 0.000 1.024 145 N CA 2.503 55.527 53.050 -0.044 0.000 0.852 145 N CB -1.018 37.500 38.487 0.052 0.000 1.003 145 N HN 0.071 nan 8.380 nan 0.000 0.424 146 T N 0.528 114.918 114.554 -0.273 0.000 2.701 146 T HA -0.069 4.300 4.350 0.032 0.000 0.263 146 T C 2.122 176.508 174.700 -0.523 0.000 1.040 146 T CA 1.025 62.910 62.100 -0.358 0.000 1.147 146 T CB -0.365 68.288 68.868 -0.357 0.000 0.865 146 T HN 0.324 nan 8.240 nan 0.000 0.426 147 c N 1.793 119.881 118.600 -0.853 0.000 2.481 147 c HA 0.087 4.676 4.570 0.032 0.000 0.275 147 c C 2.820 176.447 174.090 -0.771 0.000 1.419 147 c CA 1.022 56.769 56.329 -0.970 0.000 1.773 147 c CB -1.279 40.172 42.510 -1.766 0.000 1.862 147 c HN 0.788 nan 8.230 nan 0.000 0.530 148 T N -3.090 110.999 114.554 -0.776 0.000 3.054 148 T HA 0.359 4.728 4.350 0.032 0.000 0.255 148 T C 1.277 175.698 174.700 -0.465 0.000 1.035 148 T CA 0.929 62.619 62.100 -0.684 0.000 0.941 148 T CB 0.033 68.305 68.868 -0.994 0.000 1.026 148 T HN 0.823 nan 8.240 nan 0.000 0.533 149 G N 1.517 110.085 108.800 -0.386 0.000 2.298 149 G HA2 -0.209 3.770 3.960 0.032 0.000 0.287 149 G HA3 -0.209 3.770 3.960 0.032 0.000 0.287 149 G C 0.346 175.163 174.900 -0.137 0.000 1.075 149 G CA 0.074 45.033 45.100 -0.235 0.000 0.960 149 G HN 1.260 nan 8.290 nan 0.000 0.502 150 S N -2.547 113.072 115.700 -0.135 0.000 3.628 150 S HA -0.219 4.270 4.470 0.032 0.000 0.373 150 S C 0.419 175.097 174.600 0.130 0.000 0.968 150 S CA 1.092 59.306 58.200 0.023 0.000 1.215 150 S CB -1.248 61.969 63.200 0.028 0.000 0.912 150 S HN 1.577 nan 8.310 nan 0.000 0.495 151 W N 2.499 123.719 121.300 -0.133 0.000 2.253 151 W HA 0.501 5.181 4.660 0.033 0.000 0.322 151 W C 0.788 177.364 176.519 0.096 0.000 1.342 151 W CA -0.947 56.372 57.345 -0.044 0.000 1.218 151 W CB 0.113 29.476 29.460 -0.163 0.000 1.205 151 W HN 0.319 nan 8.180 nan 0.000 0.551 152 N N 2.673 121.286 118.700 -0.146 0.000 2.280 152 N HA 0.062 4.821 4.740 0.032 0.000 0.192 152 N C 1.841 176.934 175.510 -0.695 0.000 1.109 152 N CA 0.833 53.658 53.050 -0.376 0.000 0.855 152 N CB 0.025 38.391 38.487 -0.202 0.000 0.974 152 N HN 0.595 nan 8.380 nan 0.000 0.482 153 G N -0.047 107.903 108.800 -1.417 0.000 2.498 153 G HA2 -0.139 3.841 3.960 0.032 0.000 0.219 153 G HA3 -0.139 3.841 3.960 0.032 0.000 0.219 153 G C 1.067 175.331 174.900 -1.060 0.000 1.119 153 G CA 0.560 44.822 45.100 -1.396 0.000 0.766 153 G HN 0.283 nan 8.290 nan 0.000 0.552 154 M N 0.374 119.382 119.600 -0.986 0.000 2.333 154 M HA 0.393 4.892 4.480 0.032 0.000 0.257 154 M C 2.469 178.550 176.300 -0.364 0.000 1.078 154 M CA -0.248 54.744 55.300 -0.513 0.000 1.005 154 M CB 0.111 32.581 32.600 -0.216 0.000 1.444 154 M HN 0.215 nan 8.290 nan 0.000 0.496 155 A N 0.844 123.377 122.820 -0.479 0.000 1.917 155 A HA -0.015 4.324 4.320 0.032 0.000 0.219 155 A C 2.092 179.600 177.584 -0.127 0.000 1.182 155 A CA 2.186 54.035 52.037 -0.313 0.000 0.633 155 A CB -0.421 18.390 19.000 -0.314 0.000 0.819 155 A HN 0.473 nan 8.150 nan 0.000 0.448 156 A N -1.948 120.790 122.820 -0.136 0.000 2.308 156 A HA 0.310 4.649 4.320 0.032 0.000 0.217 156 A C 1.709 179.271 177.584 -0.037 0.000 1.216 156 A CA 0.632 52.629 52.037 -0.066 0.000 0.864 156 A CB 0.028 18.988 19.000 -0.067 0.000 0.902 156 A HN 0.490 nan 8.150 nan 0.000 0.499 157 K N -0.892 119.468 120.400 -0.067 0.000 2.387 157 K HA 0.238 4.577 4.320 0.032 0.000 0.197 157 K C -0.300 176.381 176.600 0.134 0.000 1.127 157 K CA 0.457 56.710 56.287 -0.056 0.000 0.950 157 K CB 0.601 32.861 32.500 -0.400 0.000 1.017 157 K HN 0.238 nan 8.250 nan 0.000 0.519 158 S N 1.662 117.457 115.700 0.157 0.000 2.557 158 S HA 0.410 4.899 4.470 0.032 0.000 0.291 158 S C -2.732 172.016 174.600 0.246 0.000 1.116 158 S CA -1.243 57.118 58.200 0.268 0.000 0.992 158 S CB 2.174 65.569 63.200 0.324 0.000 1.028 158 S HN -0.118 nan 8.310 nan 0.000 0.484 159 P HA 0.254 nan 4.420 nan 0.000 0.272 159 P C -1.067 176.365 177.300 0.220 0.000 1.223 159 P CA -0.310 62.915 63.100 0.209 0.000 0.784 159 P CB 0.310 32.144 31.700 0.223 0.000 0.923 160 F N 3.293 123.204 119.950 -0.064 0.000 2.411 160 F HA 0.471 5.017 4.527 0.031 0.000 0.352 160 F C -1.211 174.661 175.800 0.121 0.000 1.123 160 F CA -1.147 56.677 58.000 -0.294 0.000 1.044 160 F CB 0.513 39.061 39.000 -0.753 0.000 1.135 160 F HN 0.276 nan 8.300 nan 0.000 0.461 161 W N 9.124 130.219 121.300 -0.342 0.000 2.299 161 W HA 0.533 5.212 4.660 0.033 0.000 0.319 161 W C -1.770 174.307 176.519 -0.738 0.000 1.008 161 W CA -1.720 55.502 57.345 -0.206 0.000 1.384 161 W CB 0.821 30.344 29.460 0.105 0.000 1.220 161 W HN 0.375 nan 8.180 nan 0.000 0.402 162 V N 7.034 126.579 119.914 -0.614 0.000 2.465 162 V HA 0.753 4.892 4.120 0.032 0.000 0.279 162 V C -0.167 175.756 176.094 -0.285 0.000 1.045 162 V CA -0.422 61.380 62.300 -0.829 0.000 0.938 162 V CB 1.073 32.389 31.823 -0.843 0.000 0.986 162 V HN 0.630 nan 8.190 nan 0.000 0.467 163 A N 5.995 128.514 122.820 -0.502 0.000 2.260 163 A HA 0.606 4.946 4.320 0.032 0.000 0.312 163 A C -0.333 177.140 177.584 -0.185 0.000 1.321 163 A CA -0.228 51.617 52.037 -0.319 0.000 0.928 163 A CB -0.146 18.457 19.000 -0.662 0.000 1.158 163 A HN 1.158 nan 8.150 nan 0.000 0.542 164 H N 3.132 122.216 119.070 0.022 0.000 3.198 164 H HA 0.265 4.840 4.556 0.032 0.000 0.317 164 H C -1.353 174.208 175.328 0.388 0.000 1.178 164 H CA -0.744 55.337 56.048 0.056 0.000 1.609 164 H CB 0.395 30.187 29.762 0.051 0.000 1.819 164 H HN 0.753 nan 8.280 nan 0.000 0.533 165 W N 2.478 123.993 121.300 0.359 0.000 2.237 165 W HA 0.369 5.048 4.660 0.031 0.000 0.335 165 W C 1.172 177.794 176.519 0.173 0.000 1.230 165 W CA 0.472 57.941 57.345 0.207 0.000 1.253 165 W CB 0.205 29.726 29.460 0.102 0.000 1.129 165 W HN 0.950 nan 8.180 nan 0.000 0.590 166 G N 0.281 109.300 108.800 0.365 0.000 2.168 166 G HA2 -0.157 3.822 3.960 0.032 0.000 0.257 166 G HA3 -0.157 3.822 3.960 0.032 0.000 0.257 166 G C -0.342 174.647 174.900 0.148 0.000 0.997 166 G CA 0.348 45.579 45.100 0.219 0.000 0.708 166 G HN 0.882 nan 8.290 nan 0.000 0.520 167 V N -2.723 117.280 119.914 0.148 0.000 2.919 167 V HA 0.887 5.026 4.120 0.032 0.000 0.316 167 V C 1.394 177.592 176.094 0.173 0.000 1.077 167 V CA 0.436 62.761 62.300 0.042 0.000 0.977 167 V CB 1.433 33.092 31.823 -0.272 0.000 1.039 167 V HN 0.889 nan 8.190 nan 0.000 0.441 168 S N 0.819 116.570 115.700 0.085 0.000 2.453 168 S HA 0.421 4.910 4.470 0.032 0.000 0.231 168 S C 0.752 175.442 174.600 0.151 0.000 1.005 168 S CA 0.578 58.853 58.200 0.125 0.000 0.949 168 S CB -0.219 63.013 63.200 0.053 0.000 0.774 168 S HN 2.129 nan 8.310 nan 0.000 0.510 169 A N 1.464 124.220 122.820 -0.107 0.000 2.589 169 A HA 0.721 5.060 4.320 0.032 0.000 0.296 169 A C -3.180 173.938 177.584 -0.776 0.000 1.062 169 A CA -1.659 50.069 52.037 -0.515 0.000 0.686 169 A CB 1.090 19.956 19.000 -0.224 0.000 1.282 169 A HN 0.214 nan 8.150 nan 0.000 0.404 170 P HA 0.369 nan 4.420 nan 0.000 0.282 170 P C -0.342 176.773 177.300 -0.308 0.000 1.249 170 P CA 0.112 62.666 63.100 -0.911 0.000 0.806 170 P CB 1.047 31.795 31.700 -1.587 0.000 0.984 171 T N 1.783 116.391 114.554 0.090 0.000 2.794 171 T HA 0.263 4.632 4.350 0.032 0.000 0.296 171 T C 0.151 174.914 174.700 0.104 0.000 0.949 171 T CA -0.133 62.024 62.100 0.096 0.000 1.101 171 T CB 0.229 69.186 68.868 0.148 0.000 0.905 171 T HN 0.106 nan 8.240 nan 0.000 0.516 172 V N 6.970 126.962 119.914 0.130 0.000 2.417 172 V HA 0.344 4.484 4.120 0.032 0.000 0.291 172 V C -1.966 174.213 176.094 0.141 0.000 1.024 172 V CA -1.971 60.466 62.300 0.229 0.000 0.861 172 V CB 1.227 33.214 31.823 0.273 0.000 0.985 172 V HN 0.730 nan 8.190 nan 0.000 0.436 173 P HA 0.113 nan 4.420 nan 0.000 0.269 173 P C 0.981 178.290 177.300 0.015 0.000 1.215 173 P CA -0.118 63.031 63.100 0.082 0.000 0.780 173 P CB 0.580 32.352 31.700 0.121 0.000 0.898 174 S N 0.643 116.352 115.700 0.015 0.000 2.440 174 S HA -0.110 4.379 4.470 0.032 0.000 0.238 174 S C 1.965 176.493 174.600 -0.119 0.000 1.010 174 S CA 1.076 59.260 58.200 -0.027 0.000 0.972 174 S CB -1.378 61.816 63.200 -0.009 0.000 0.774 174 S HN 0.610 nan 8.310 nan 0.000 0.501 175 G N -0.137 108.546 108.800 -0.195 0.000 2.776 175 G HA2 0.242 4.221 3.960 0.032 0.000 0.209 175 G HA3 0.242 4.221 3.960 0.032 0.000 0.209 175 G C -0.059 174.257 174.900 -0.973 0.000 1.145 175 G CA 0.004 44.821 45.100 -0.472 0.000 0.791 175 G HN 0.479 nan 8.290 nan 0.000 0.530 176 F N -0.556 119.181 119.950 -0.354 0.000 2.540 176 F HA 0.383 4.928 4.527 0.030 0.000 0.317 176 F C -1.313 174.383 175.800 -0.173 0.000 1.104 176 F CA -2.502 55.281 58.000 -0.362 0.000 0.913 176 F CB 2.450 41.047 39.000 -0.671 0.000 1.170 176 F HN -0.218 nan 8.300 nan 0.000 0.450 177 P HA 0.001 nan 4.420 nan 0.000 0.225 177 P C 0.284 177.608 177.300 0.040 0.000 1.156 177 P CA 1.025 64.133 63.100 0.015 0.000 0.787 177 P CB 0.929 32.622 31.700 -0.010 0.000 0.802 178 T N -1.918 112.697 114.554 0.102 0.000 2.652 178 T HA 0.382 4.751 4.350 0.032 0.000 0.303 178 T C -2.028 172.812 174.700 0.233 0.000 1.738 178 T CA -0.992 61.157 62.100 0.082 0.000 0.969 178 T CB 0.077 68.874 68.868 -0.119 0.000 1.778 178 T HN 0.095 nan 8.240 nan 0.000 0.494 179 W N 1.289 122.640 121.300 0.084 0.000 2.570 179 W HA 0.625 5.305 4.660 0.033 0.000 0.337 179 W C -0.287 176.191 176.519 -0.069 0.000 1.067 179 W CA -0.827 56.561 57.345 0.072 0.000 1.229 179 W CB 0.416 29.863 29.460 -0.021 0.000 1.355 179 W HN 0.642 nan 8.180 nan 0.000 0.555 180 T N 1.327 115.943 114.554 0.104 0.000 3.046 180 T HA 0.157 4.527 4.350 0.032 0.000 0.242 180 T C -0.353 174.195 174.700 -0.254 0.000 1.018 180 T CA 0.864 62.799 62.100 -0.275 0.000 1.131 180 T CB -0.035 68.734 68.868 -0.166 0.000 0.904 180 T HN 0.232 nan 8.240 nan 0.000 0.459 181 F N -0.185 120.007 119.950 0.403 0.000 2.577 181 F HA 0.610 5.155 4.527 0.030 0.000 0.318 181 F C -1.197 174.988 175.800 0.642 0.000 1.065 181 F CA -1.644 56.595 58.000 0.397 0.000 0.929 181 F CB 1.787 40.607 39.000 -0.301 0.000 1.237 181 F HN 0.108 nan 8.300 nan 0.000 0.468 182 W N 4.122 125.737 121.300 0.525 0.000 2.884 182 W HA 0.411 5.089 4.660 0.031 0.000 0.336 182 W C -1.641 175.154 176.519 0.460 0.000 1.038 182 W CA -1.312 56.150 57.345 0.194 0.000 1.247 182 W CB 1.183 30.235 29.460 -0.679 0.000 1.351 182 W HN 0.527 nan 8.180 nan 0.000 0.446 183 Q N 5.129 125.314 119.800 0.641 0.000 2.361 183 Q HA 0.090 4.450 4.340 0.032 0.000 0.250 183 Q C 0.023 176.108 176.000 0.142 0.000 1.023 183 Q CA -0.170 55.876 55.803 0.405 0.000 0.915 183 Q CB 0.566 29.666 28.738 0.603 0.000 1.238 183 Q HN 0.686 nan 8.270 nan 0.000 0.451 184 Y N 1.205 121.318 120.300 -0.312 0.000 2.458 184 Y HA 0.486 5.055 4.550 0.031 0.000 0.256 184 Y C -0.055 175.813 175.900 -0.053 0.000 1.159 184 Y CA -0.629 57.248 58.100 -0.370 0.000 1.261 184 Y CB 0.778 38.528 38.460 -1.183 0.000 1.119 184 Y HN 0.326 nan 8.280 nan 0.000 0.524 185 S N -0.232 115.213 115.700 -0.426 0.000 2.537 185 S HA 0.712 5.201 4.470 0.032 0.000 0.271 185 S C -0.400 173.748 174.600 -0.753 0.000 1.148 185 S CA -0.161 57.727 58.200 -0.520 0.000 0.868 185 S CB 1.351 64.319 63.200 -0.387 0.000 1.115 185 S HN 0.478 nan 8.310 nan 0.000 0.461 186 A N 1.899 124.115 122.820 -1.005 0.000 2.469 186 A HA 0.380 4.719 4.320 0.032 0.000 0.245 186 A C 0.888 178.154 177.584 -0.531 0.000 1.221 186 A CA 0.660 52.175 52.037 -0.869 0.000 0.946 186 A CB -0.094 18.054 19.000 -1.421 0.000 1.049 186 A HN 1.159 nan 8.150 nan 0.000 0.529 187 T N -2.906 111.392 114.554 -0.427 0.000 3.380 187 T HA 0.488 4.857 4.350 0.032 0.000 0.289 187 T C 0.722 175.302 174.700 -0.201 0.000 1.012 187 T CA 0.289 62.224 62.100 -0.275 0.000 0.944 187 T CB 0.271 69.000 68.868 -0.231 0.000 1.172 187 T HN 0.331 nan 8.240 nan 0.000 0.502 188 G N 1.144 109.816 108.800 -0.214 0.000 2.563 188 G HA2 0.641 4.620 3.960 0.032 0.000 0.283 188 G HA3 0.641 4.620 3.960 0.032 0.000 0.283 188 G C -0.515 174.309 174.900 -0.127 0.000 1.309 188 G CA -0.868 44.138 45.100 -0.157 0.000 1.022 188 G HN 0.322 nan 8.290 nan 0.000 0.501 189 R N -1.364 119.076 120.500 -0.100 0.000 2.628 189 R HA 0.651 5.011 4.340 0.032 0.000 0.288 189 R C -1.639 174.607 176.300 -0.089 0.000 0.980 189 R CA -0.716 55.330 56.100 -0.090 0.000 0.891 189 R CB 1.618 31.876 30.300 -0.070 0.000 1.188 189 R HN 0.414 nan 8.270 nan 0.000 0.450 190 V N 0.981 120.834 119.914 -0.102 0.000 2.851 190 V HA 0.572 4.711 4.120 0.032 0.000 0.307 190 V C -0.106 175.919 176.094 -0.115 0.000 1.129 190 V CA -0.595 61.641 62.300 -0.107 0.000 0.932 190 V CB 2.197 33.941 31.823 -0.132 0.000 1.024 190 V HN 0.866 nan 8.190 nan 0.000 0.426 191 G N 3.350 112.092 108.800 -0.097 0.000 2.353 191 G HA2 0.465 4.444 3.960 0.032 0.000 0.239 191 G HA3 0.465 4.444 3.960 0.032 0.000 0.239 191 G C 1.190 176.009 174.900 -0.134 0.000 1.295 191 G CA 0.535 45.578 45.100 -0.095 0.000 0.884 191 G HN 2.350 nan 8.290 nan 0.000 0.537 192 G N -0.037 108.683 108.800 -0.135 0.000 2.234 192 G HA2 -0.186 3.793 3.960 0.032 0.000 0.235 192 G HA3 -0.186 3.793 3.960 0.032 0.000 0.235 192 G C 0.206 174.969 174.900 -0.228 0.000 0.997 192 G CA 0.353 45.344 45.100 -0.183 0.000 0.623 192 G HN 1.438 nan 8.290 nan 0.000 0.514 193 V N 1.632 121.423 119.914 -0.205 0.000 2.448 193 V HA 0.677 4.816 4.120 0.032 0.000 0.295 193 V C 0.222 176.241 176.094 -0.124 0.000 1.025 193 V CA -0.370 61.816 62.300 -0.191 0.000 0.859 193 V CB 1.830 33.528 31.823 -0.209 0.000 0.988 193 V HN 0.299 nan 8.190 nan 0.000 0.431 194 S N 3.639 119.282 115.700 -0.096 0.000 2.452 194 S HA 0.751 5.240 4.470 0.032 0.000 0.284 194 S C 0.570 175.132 174.600 -0.062 0.000 1.171 194 S CA 0.443 58.602 58.200 -0.069 0.000 1.064 194 S CB 0.980 64.150 63.200 -0.050 0.000 0.967 194 S HN 1.591 nan 8.310 nan 0.000 0.484 195 G N 3.675 112.435 108.800 -0.065 0.000 2.627 195 G HA2 -0.147 3.832 3.960 0.032 0.000 0.214 195 G HA3 -0.147 3.832 3.960 0.032 0.000 0.214 195 G C -1.381 173.466 174.900 -0.088 0.000 1.331 195 G CA -0.970 44.090 45.100 -0.067 0.000 0.891 195 G HN 0.592 nan 8.290 nan 0.000 0.539 196 D N -0.175 120.164 120.400 -0.101 0.000 2.458 196 D HA 0.399 5.058 4.640 0.032 0.000 0.243 196 D C 0.285 176.505 176.300 -0.134 0.000 1.146 196 D CA 0.628 54.547 54.000 -0.134 0.000 0.877 196 D CB 1.651 42.351 40.800 -0.166 0.000 1.176 196 D HN 0.760 nan 8.370 nan 0.000 0.461 197 V N 2.569 122.391 119.914 -0.153 0.000 2.876 197 V HA 0.169 4.309 4.120 0.032 0.000 0.312 197 V C -1.114 174.870 176.094 -0.184 0.000 1.085 197 V CA -0.917 61.300 62.300 -0.138 0.000 0.945 197 V CB 2.382 34.127 31.823 -0.129 0.000 1.017 197 V HN 0.351 nan 8.190 nan 0.000 0.428 198 D N 4.996 125.313 120.400 -0.138 0.000 2.348 198 D HA 0.364 5.023 4.640 0.032 0.000 0.253 198 D C -0.081 176.116 176.300 -0.173 0.000 1.161 198 D CA 0.266 54.170 54.000 -0.160 0.000 0.876 198 D CB 0.746 41.543 40.800 -0.005 0.000 1.160 198 D HN 0.431 nan 8.370 nan 0.000 0.459 199 R N 2.470 122.753 120.500 -0.361 0.000 2.514 199 R HA 0.465 4.824 4.340 0.032 0.000 0.301 199 R C -0.182 175.779 176.300 -0.564 0.000 0.962 199 R CA -0.825 54.986 56.100 -0.482 0.000 0.882 199 R CB 1.607 31.502 30.300 -0.675 0.000 1.143 199 R HN 0.375 nan 8.270 nan 0.000 0.452 200 N N 1.798 120.403 118.700 -0.159 0.000 2.265 200 N HA 0.288 5.047 4.740 0.032 0.000 0.300 200 N C -1.222 174.598 175.510 0.517 0.000 1.148 200 N CA -0.752 52.435 53.050 0.228 0.000 0.772 200 N CB 2.993 41.759 38.487 0.466 0.000 1.434 200 N HN 0.354 nan 8.380 nan 0.000 0.481 201 K N 0.862 121.664 120.400 0.670 0.000 2.259 201 K HA 0.423 4.762 4.320 0.032 0.000 0.249 201 K C -1.461 175.691 176.600 0.920 0.000 0.942 201 K CA -0.543 56.174 56.287 0.717 0.000 0.816 201 K CB 1.483 34.288 32.500 0.508 0.000 1.155 201 K HN 0.381 nan 8.250 nan 0.000 0.428 202 F N 3.377 123.687 119.950 0.600 0.000 2.436 202 F HA 0.356 4.902 4.527 0.031 0.000 0.340 202 F C -0.187 175.657 175.800 0.073 0.000 1.113 202 F CA -0.912 57.183 58.000 0.159 0.000 1.022 202 F CB 1.167 40.099 39.000 -0.113 0.000 1.128 202 F HN 0.512 nan 8.300 nan 0.000 0.466 203 N N 4.078 122.118 118.700 -1.100 0.000 2.968 203 N HA 0.482 5.241 4.740 0.032 0.000 0.271 203 N C -0.323 174.469 175.510 -1.197 0.000 1.174 203 N CA 0.555 52.882 53.050 -1.206 0.000 1.096 203 N CB -0.084 37.327 38.487 -1.794 0.000 1.403 203 N HN 1.003 nan 8.380 nan 0.000 0.522 204 G N -0.523 107.849 108.800 -0.713 0.000 2.337 204 G HA2 0.120 4.099 3.960 0.032 0.000 0.298 204 G HA3 0.120 4.099 3.960 0.032 0.000 0.298 204 G C -0.988 174.014 174.900 0.170 0.000 1.335 204 G CA -0.380 44.536 45.100 -0.306 0.000 0.875 204 G HN 0.400 nan 8.290 nan 0.000 0.579 205 S N -0.361 115.451 115.700 0.185 0.000 2.608 205 S HA 0.599 5.088 4.470 0.032 0.000 0.261 205 S C 1.916 176.638 174.600 0.204 0.000 1.314 205 S CA 0.877 59.182 58.200 0.175 0.000 0.992 205 S CB 1.383 64.640 63.200 0.094 0.000 0.935 205 S HN 2.207 nan 8.310 nan 0.000 0.564 206 A N 1.240 124.130 122.820 0.115 0.000 1.933 206 A HA 0.129 4.469 4.320 0.032 0.000 0.218 206 A C 2.404 179.996 177.584 0.014 0.000 1.175 206 A CA 1.845 53.913 52.037 0.052 0.000 0.628 206 A CB -1.724 17.303 19.000 0.045 0.000 0.814 206 A HN 1.348 nan 8.150 nan 0.000 0.444 207 A N -0.380 122.463 122.820 0.038 0.000 1.933 207 A HA -0.163 4.176 4.320 0.032 0.000 0.218 207 A C 2.236 179.839 177.584 0.032 0.000 1.175 207 A CA 1.753 53.806 52.037 0.027 0.000 0.628 207 A CB -0.459 18.560 19.000 0.032 0.000 0.814 207 A HN 0.561 nan 8.150 nan 0.000 0.444 208 R N -0.853 119.699 120.500 0.086 0.000 2.092 208 R HA -0.084 4.275 4.340 0.032 0.000 0.231 208 R C 2.006 178.341 176.300 0.059 0.000 1.119 208 R CA 1.436 57.620 56.100 0.140 0.000 0.970 208 R CB -0.352 30.098 30.300 0.249 0.000 0.864 208 R HN 0.449 nan 8.270 nan 0.000 0.440 209 L N 0.712 121.802 121.223 -0.222 0.000 2.056 209 L HA -0.108 4.251 4.340 0.032 0.000 0.207 209 L C 1.990 178.692 176.870 -0.280 0.000 1.078 209 L CA 1.514 55.909 54.840 -0.742 0.000 0.749 209 L CB -0.570 40.931 42.059 -0.930 0.000 0.901 209 L HN 0.269 nan 8.230 nan 0.000 0.433 210 L N -0.058 121.084 121.223 -0.135 0.000 2.083 210 L HA -0.045 4.314 4.340 0.032 0.000 0.209 210 L C 2.489 179.363 176.870 0.007 0.000 1.083 210 L CA 1.972 56.785 54.840 -0.046 0.000 0.752 210 L CB -1.022 41.024 42.059 -0.022 0.000 0.899 210 L HN 0.299 nan 8.230 nan 0.000 0.433 211 A N -0.753 122.075 122.820 0.012 0.000 1.933 211 A HA -0.192 4.147 4.320 0.032 0.000 0.218 211 A C 2.217 179.834 177.584 0.055 0.000 1.175 211 A CA 1.844 53.907 52.037 0.044 0.000 0.628 211 A CB -0.929 18.097 19.000 0.044 0.000 0.814 211 A HN 0.474 nan 8.150 nan 0.000 0.444 212 L N -0.310 120.935 121.223 0.037 0.000 2.056 212 L HA -0.009 4.351 4.340 0.032 0.000 0.207 212 L C 2.639 179.560 176.870 0.086 0.000 1.078 212 L CA 2.124 56.998 54.840 0.056 0.000 0.749 212 L CB -0.805 41.292 42.059 0.063 0.000 0.901 212 L HN 0.325 nan 8.230 nan 0.000 0.433 213 A N -0.378 122.503 122.820 0.101 0.000 1.902 213 A HA -0.187 4.152 4.320 0.032 0.000 0.217 213 A C 1.914 179.740 177.584 0.403 0.000 1.181 213 A CA 1.879 54.052 52.037 0.226 0.000 0.623 213 A CB -0.697 18.384 19.000 0.135 0.000 0.818 213 A HN 0.603 nan 8.150 nan 0.000 0.443 214 N N -0.368 118.500 118.700 0.279 0.000 2.398 214 N HA -0.037 4.722 4.740 0.032 0.000 0.188 214 N C 0.128 175.854 175.510 0.361 0.000 1.122 214 N CA 0.596 53.861 53.050 0.359 0.000 0.866 214 N CB -0.576 38.023 38.487 0.187 0.000 0.970 214 N HN 0.670 nan 8.380 nan 0.000 0.462 215 N N -0.022 118.784 118.700 0.178 0.000 2.783 215 N HA -0.189 4.570 4.740 0.032 0.000 0.247 215 N C -0.362 175.189 175.510 0.069 0.000 1.089 215 N CA 0.761 53.829 53.050 0.030 0.000 0.690 215 N CB -0.834 37.599 38.487 -0.090 0.000 0.991 215 N HN 0.332 nan 8.380 nan 0.000 0.552 216 T N -2.863 111.735 114.554 0.073 0.000 3.084 216 T HA 0.712 5.082 4.350 0.032 0.000 0.270 216 T C 0.224 174.949 174.700 0.042 0.000 1.008 216 T CA 0.391 62.527 62.100 0.060 0.000 0.900 216 T CB 1.017 69.923 68.868 0.064 0.000 1.084 216 T HN 0.605 nan 8.240 nan 0.000 0.538 217 A N 0.000 122.843 122.820 0.038 0.000 2.254 217 A HA 0.000 4.339 4.320 0.032 0.000 0.244 217 A CA 0.000 52.056 52.037 0.032 0.000 0.836 217 A CB 0.000 19.021 19.000 0.035 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486