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 2dvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIFFITSNP GKVREVANFL GTFGIEIVQL KHEYPEIQAE KLEDVVDFGI DATA SEQUENCE SWLKGKVPEP FMIEDSGLFI ESLKGFPGVY SSYVYRTIGL EGILKLMEGA DATA SEQUENCE EDRRAYFKSV IGFYIDGKAY KFSGVTWGRI SNEKRGTHGF GYDPIFIPEG DATA SEQUENCE SEKTFAEMTI EEKNALSHRG KALKAFFEWL KVNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 K N 4.575 125.023 120.400 0.079 0.000 2.172 2 K HA 0.746 5.066 4.320 0.001 0.000 0.276 2 K C -1.028 175.634 176.600 0.104 0.000 1.013 2 K CA -0.474 55.826 56.287 0.021 0.000 0.913 2 K CB 1.591 34.068 32.500 -0.039 0.000 1.055 2 K HN 0.544 nan 8.250 nan 0.000 0.461 3 I N 2.909 123.509 120.570 0.051 0.000 2.533 3 I HA 0.278 4.449 4.170 0.001 0.000 0.290 3 I C -0.890 175.299 176.117 0.119 0.000 1.056 3 I CA -0.930 60.522 61.300 0.253 0.000 1.057 3 I CB 1.273 39.505 38.000 0.386 0.000 1.240 3 I HN 0.381 nan 8.210 nan 0.000 0.423 4 F N 6.068 126.220 119.950 0.336 0.000 2.390 4 F HA 0.286 4.813 4.527 0.001 0.000 0.361 4 F C -0.094 175.961 175.800 0.426 0.000 1.124 4 F CA -0.394 57.795 58.000 0.316 0.000 1.149 4 F CB 0.596 39.746 39.000 0.251 0.000 1.160 4 F HN 0.258 nan 8.300 nan 0.000 0.501 5 F N 6.091 126.226 119.950 0.309 0.000 2.313 5 F HA 0.492 5.019 4.527 0.001 0.000 0.369 5 F C -0.214 175.730 175.800 0.240 0.000 1.109 5 F CA -2.543 55.617 58.000 0.265 0.000 1.132 5 F CB 0.096 39.209 39.000 0.188 0.000 1.291 5 F HN 0.281 nan 8.300 nan 0.000 0.496 6 I N 5.560 126.401 120.570 0.452 0.000 2.406 6 I HA 0.298 4.468 4.170 0.001 0.000 0.293 6 I C 0.421 176.619 176.117 0.136 0.000 1.101 6 I CA 0.168 61.623 61.300 0.260 0.000 1.334 6 I CB 0.135 38.313 38.000 0.296 0.000 1.421 6 I HN 0.572 nan 8.210 nan 0.000 0.513 7 T N 2.716 117.195 114.554 -0.125 0.000 2.893 7 T HA 0.271 4.622 4.350 0.001 0.000 0.337 7 T C 0.209 174.781 174.700 -0.214 0.000 1.587 7 T CA -0.278 61.674 62.100 -0.247 0.000 1.066 7 T CB 1.496 69.921 68.868 -0.738 0.000 1.414 7 T HN 0.590 nan 8.240 nan 0.000 0.488 8 S N 2.145 117.740 115.700 -0.175 0.000 2.650 8 S HA 0.301 4.772 4.470 0.001 0.000 0.240 8 S C 0.256 174.744 174.600 -0.187 0.000 1.007 8 S CA -0.501 57.606 58.200 -0.154 0.000 0.984 8 S CB -0.139 62.995 63.200 -0.110 0.000 0.910 8 S HN 0.573 nan 8.310 nan 0.000 0.509 9 N N 3.538 122.090 118.700 -0.247 0.000 2.437 9 N HA 0.314 5.055 4.740 0.001 0.000 0.243 9 N C -1.783 173.534 175.510 -0.321 0.000 1.041 9 N CA -1.946 50.915 53.050 -0.314 0.000 0.940 9 N CB 1.711 39.976 38.487 -0.370 0.000 1.133 9 N HN 0.116 nan 8.380 nan 0.000 0.506 10 P HA 0.003 nan 4.420 nan 0.000 0.221 10 P C 1.153 178.339 177.300 -0.190 0.000 1.150 10 P CA 0.654 63.639 63.100 -0.191 0.000 0.800 10 P CB 0.301 31.919 31.700 -0.137 0.000 0.787 11 G N 0.960 109.556 108.800 -0.340 0.000 2.402 11 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 11 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 11 G C 1.677 176.492 174.900 -0.142 0.000 1.162 11 G CA 0.491 45.434 45.100 -0.261 0.000 0.777 11 G HN 0.245 nan 8.290 nan 0.000 0.539 12 K N 0.066 120.298 120.400 -0.279 0.000 2.026 12 K HA -0.015 4.305 4.320 0.001 0.000 0.208 12 K C 2.566 179.268 176.600 0.169 0.000 1.048 12 K CA 0.975 57.277 56.287 0.026 0.000 0.929 12 K CB -0.443 32.099 32.500 0.070 0.000 0.713 12 K HN 0.165 nan 8.250 nan 0.000 0.439 13 V N 1.772 121.716 119.914 0.049 0.000 2.250 13 V HA -0.344 3.777 4.120 0.001 0.000 0.250 13 V C 2.349 178.519 176.094 0.126 0.000 1.060 13 V CA 1.961 64.322 62.300 0.101 0.000 1.030 13 V CB -0.477 31.321 31.823 -0.042 0.000 0.643 13 V HN 0.333 nan 8.190 nan 0.000 0.445 14 R N -0.563 119.968 120.500 0.052 0.000 2.066 14 R HA -0.156 4.185 4.340 0.001 0.000 0.232 14 R C 2.318 178.645 176.300 0.046 0.000 1.131 14 R CA 1.709 57.832 56.100 0.038 0.000 0.955 14 R CB -0.390 29.923 30.300 0.020 0.000 0.851 14 R HN 0.631 nan 8.270 nan 0.000 0.432 15 E N 0.245 120.476 120.200 0.052 0.000 2.049 15 E HA -0.200 4.151 4.350 0.001 0.000 0.198 15 E C 2.082 178.708 176.600 0.044 0.000 1.007 15 E CA 1.713 58.130 56.400 0.028 0.000 0.809 15 E CB -0.108 29.590 29.700 -0.003 0.000 0.749 15 E HN 0.093 nan 8.360 nan 0.000 0.450 16 V N 1.227 121.185 119.914 0.074 0.000 2.307 16 V HA -0.267 3.854 4.120 0.001 0.000 0.245 16 V C 2.294 178.435 176.094 0.079 0.000 1.045 16 V CA 1.859 64.194 62.300 0.059 0.000 1.024 16 V CB -0.755 31.085 31.823 0.028 0.000 0.651 16 V HN 0.338 nan 8.190 nan 0.000 0.449 17 A N 0.469 123.340 122.820 0.086 0.000 1.877 17 A HA -0.225 4.096 4.320 0.001 0.000 0.216 17 A C 2.073 179.635 177.584 -0.036 0.000 1.186 17 A CA 2.115 54.173 52.037 0.035 0.000 0.620 17 A CB -0.737 18.290 19.000 0.044 0.000 0.822 17 A HN 0.580 nan 8.150 nan 0.000 0.443 18 N N -0.793 117.890 118.700 -0.028 0.000 2.069 18 N HA -0.154 4.587 4.740 0.001 0.000 0.191 18 N C 1.443 176.851 175.510 -0.169 0.000 1.031 18 N CA 1.667 54.666 53.050 -0.086 0.000 0.852 18 N CB -0.717 37.742 38.487 -0.046 0.000 1.018 18 N HN 0.541 nan 8.380 nan 0.000 0.423 19 F N 1.418 121.227 119.950 -0.235 0.000 2.069 19 F HA -0.047 4.481 4.527 0.001 0.000 0.298 19 F C 1.989 177.434 175.800 -0.592 0.000 1.113 19 F CA 1.272 59.075 58.000 -0.329 0.000 1.214 19 F CB -0.374 38.522 39.000 -0.173 0.000 0.978 19 F HN -0.046 nan 8.300 nan 0.000 0.474 20 L N -0.063 121.041 121.223 -0.198 0.000 2.291 20 L HA -0.020 4.321 4.340 0.001 0.000 0.214 20 L C 2.702 179.275 176.870 -0.495 0.000 1.120 20 L CA 0.748 55.377 54.840 -0.352 0.000 0.799 20 L CB -1.368 40.650 42.059 -0.068 0.000 0.925 20 L HN 0.385 nan 8.230 nan 0.000 0.446 21 G N 0.516 109.070 108.800 -0.410 0.000 2.514 21 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 21 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 21 G C 1.554 176.174 174.900 -0.468 0.000 1.198 21 G CA 1.471 46.366 45.100 -0.341 0.000 0.780 21 G HN 0.437 nan 8.290 nan 0.000 0.565 22 T N -1.021 113.098 114.554 -0.724 0.000 3.155 22 T HA 0.067 4.418 4.350 0.001 0.000 0.264 22 T C 1.471 175.792 174.700 -0.631 0.000 1.160 22 T CA 0.577 62.281 62.100 -0.661 0.000 1.075 22 T CB -0.457 68.031 68.868 -0.633 0.000 0.921 22 T HN 0.343 nan 8.240 nan 0.000 0.533 23 F N 1.074 120.793 119.950 -0.384 0.000 2.639 23 F HA 0.541 5.068 4.527 0.001 0.000 0.300 23 F C 1.709 177.396 175.800 -0.187 0.000 1.109 23 F CA -0.651 57.160 58.000 -0.315 0.000 1.335 23 F CB -0.064 38.582 39.000 -0.589 0.000 1.014 23 F HN 0.262 nan 8.300 nan 0.000 0.537 24 G N 1.762 110.503 108.800 -0.099 0.000 2.160 24 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 24 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 24 G C -0.201 174.672 174.900 -0.046 0.000 1.022 24 G CA -0.308 44.758 45.100 -0.057 0.000 0.741 24 G HN 0.398 nan 8.290 nan 0.000 0.508 25 I N 0.775 121.294 120.570 -0.085 0.000 2.339 25 I HA 0.294 4.465 4.170 0.001 0.000 0.290 25 I C 0.332 176.409 176.117 -0.066 0.000 0.994 25 I CA -0.527 60.739 61.300 -0.057 0.000 1.191 25 I CB 1.281 39.240 38.000 -0.068 0.000 1.343 25 I HN 0.094 nan 8.210 nan 0.000 0.458 26 E N 7.170 127.345 120.200 -0.042 0.000 2.130 26 E HA 0.382 4.732 4.350 0.001 0.000 0.284 26 E C -0.643 175.931 176.600 -0.044 0.000 1.018 26 E CA -0.325 56.046 56.400 -0.049 0.000 0.817 26 E CB 1.393 31.062 29.700 -0.052 0.000 1.078 26 E HN 0.459 nan 8.360 nan 0.000 0.396 27 I N 3.746 124.304 120.570 -0.019 0.000 2.331 27 I HA 0.151 4.321 4.170 0.001 0.000 0.292 27 I C -0.366 175.755 176.117 0.008 0.000 0.998 27 I CA -0.731 60.588 61.300 0.032 0.000 1.267 27 I CB 1.330 39.394 38.000 0.107 0.000 1.386 27 I HN 0.185 nan 8.210 nan 0.000 0.476 28 V N 6.798 126.683 119.914 -0.048 0.000 2.334 28 V HA 0.165 4.286 4.120 0.001 0.000 0.281 28 V C 0.241 176.379 176.094 0.074 0.000 1.016 28 V CA -0.635 61.614 62.300 -0.086 0.000 0.832 28 V CB 1.338 32.915 31.823 -0.409 0.000 0.999 28 V HN 0.718 nan 8.190 nan 0.000 0.439 29 Q N 5.291 125.136 119.800 0.075 0.000 2.452 29 Q HA 0.338 4.679 4.340 0.001 0.000 0.230 29 Q C -0.912 175.134 176.000 0.076 0.000 1.180 29 Q CA -0.225 55.609 55.803 0.052 0.000 0.914 29 Q CB 0.351 29.070 28.738 -0.033 0.000 1.408 29 Q HN 0.677 nan 8.270 nan 0.000 0.520 30 L N 3.824 125.138 121.223 0.152 0.000 2.371 30 L HA 0.286 4.627 4.340 0.001 0.000 0.272 30 L C 0.085 177.019 176.870 0.107 0.000 1.124 30 L CA -0.133 54.805 54.840 0.162 0.000 0.816 30 L CB 0.937 43.137 42.059 0.236 0.000 1.129 30 L HN 0.430 nan 8.230 nan 0.000 0.448 31 K N 3.170 123.626 120.400 0.093 0.000 2.357 31 K HA 0.266 4.587 4.320 0.001 0.000 0.251 31 K C -0.913 175.766 176.600 0.130 0.000 1.069 31 K CA -0.438 55.893 56.287 0.074 0.000 0.994 31 K CB 0.470 32.980 32.500 0.017 0.000 1.411 31 K HN 0.414 nan 8.250 nan 0.000 0.450 32 H N 2.915 122.037 119.070 0.087 0.000 2.708 32 H HA 0.097 4.654 4.556 0.001 0.000 0.320 32 H C -0.945 174.491 175.328 0.180 0.000 0.991 32 H CA -0.408 55.713 56.048 0.120 0.000 1.243 32 H CB 1.047 30.876 29.762 0.112 0.000 1.446 32 H HN 0.622 nan 8.280 nan 0.000 0.502 33 E N 5.238 125.435 120.200 -0.005 0.000 2.414 33 E HA 0.034 4.385 4.350 0.001 0.000 0.263 33 E C -1.080 175.599 176.600 0.132 0.000 1.000 33 E CA 0.002 56.389 56.400 -0.022 0.000 0.914 33 E CB 0.396 30.024 29.700 -0.121 0.000 0.948 33 E HN 0.547 nan 8.360 nan 0.000 0.444 34 Y N 1.781 122.058 120.300 -0.039 0.000 2.638 34 Y HA 0.690 5.241 4.550 0.001 0.000 0.339 34 Y C -2.799 172.854 175.900 -0.412 0.000 1.084 34 Y CA -2.876 55.041 58.100 -0.304 0.000 1.068 34 Y CB 0.710 39.221 38.460 0.085 0.000 1.294 34 Y HN 0.283 nan 8.280 nan 0.000 0.480 35 P HA 0.341 nan 4.420 nan 0.000 0.296 35 P C -1.558 175.625 177.300 -0.195 0.000 1.306 35 P CA -0.384 62.471 63.100 -0.409 0.000 0.818 35 P CB 1.889 33.265 31.700 -0.540 0.000 0.969 36 E N 2.745 122.812 120.200 -0.221 0.000 2.113 36 E HA 0.316 4.667 4.350 0.001 0.000 0.273 36 E C 0.317 176.803 176.600 -0.190 0.000 0.924 36 E CA -0.797 55.531 56.400 -0.121 0.000 0.764 36 E CB 1.069 30.716 29.700 -0.087 0.000 1.104 36 E HN 0.482 nan 8.360 nan 0.000 0.406 37 I N -0.472 119.939 120.570 -0.265 0.000 2.720 37 I HA 0.140 4.310 4.170 0.001 0.000 0.287 37 I C 0.092 176.168 176.117 -0.068 0.000 1.090 37 I CA -0.789 60.343 61.300 -0.280 0.000 1.384 37 I CB 0.525 38.274 38.000 -0.418 0.000 1.420 37 I HN 0.338 nan 8.210 nan 0.000 0.575 38 Q N 3.358 123.151 119.800 -0.010 0.000 2.332 38 Q HA 0.601 4.942 4.340 0.001 0.000 0.263 38 Q C -0.410 175.652 176.000 0.103 0.000 0.979 38 Q CA -0.269 55.629 55.803 0.159 0.000 0.885 38 Q CB 1.230 30.021 28.738 0.089 0.000 1.218 38 Q HN 0.868 nan 8.270 nan 0.000 0.405 39 A N 1.365 124.269 122.820 0.141 0.000 2.586 39 A HA 0.203 4.524 4.320 0.001 0.000 0.291 39 A C -0.094 177.534 177.584 0.073 0.000 1.062 39 A CA -0.726 51.359 52.037 0.079 0.000 0.666 39 A CB 0.772 19.800 19.000 0.046 0.000 1.281 39 A HN 0.860 nan 8.150 nan 0.000 0.421 40 E N 0.326 120.574 120.200 0.081 0.000 2.285 40 E HA 0.078 4.429 4.350 0.001 0.000 0.194 40 E C 0.154 176.809 176.600 0.092 0.000 0.997 40 E CA 0.795 57.251 56.400 0.093 0.000 0.845 40 E CB -0.054 29.703 29.700 0.094 0.000 0.782 40 E HN 0.441 nan 8.360 nan 0.000 0.491 41 K N 0.506 120.948 120.400 0.069 0.000 2.371 41 K HA 0.325 4.646 4.320 0.001 0.000 0.251 41 K C 0.360 177.002 176.600 0.069 0.000 0.934 41 K CA -0.542 55.792 56.287 0.077 0.000 0.798 41 K CB 2.260 34.793 32.500 0.055 0.000 1.204 41 K HN -0.100 nan 8.250 nan 0.000 0.427 42 L N 1.737 123.021 121.223 0.101 0.000 2.013 42 L HA -0.283 4.058 4.340 0.001 0.000 0.212 42 L C 2.465 179.382 176.870 0.077 0.000 1.073 42 L CA 1.751 56.650 54.840 0.097 0.000 0.753 42 L CB -0.476 41.669 42.059 0.144 0.000 0.890 42 L HN 0.782 nan 8.230 nan 0.000 0.432 43 E N -0.258 119.977 120.200 0.058 0.000 2.160 43 E HA -0.266 4.085 4.350 0.001 0.000 0.195 43 E C 1.346 177.982 176.600 0.059 0.000 0.991 43 E CA 1.540 57.966 56.400 0.043 0.000 0.810 43 E CB -0.414 29.294 29.700 0.014 0.000 0.742 43 E HN 0.484 nan 8.360 nan 0.000 0.466 44 D N 1.263 121.704 120.400 0.068 0.000 2.123 44 D HA -0.132 4.509 4.640 0.001 0.000 0.196 44 D C 2.237 178.617 176.300 0.133 0.000 0.992 44 D CA 1.394 55.450 54.000 0.094 0.000 0.833 44 D CB -0.206 40.644 40.800 0.083 0.000 0.954 44 D HN 0.147 nan 8.370 nan 0.000 0.455 45 V N 0.661 120.640 119.914 0.109 0.000 2.358 45 V HA -0.179 3.941 4.120 0.001 0.000 0.246 45 V C 2.656 178.866 176.094 0.194 0.000 1.047 45 V CA 0.922 63.300 62.300 0.129 0.000 1.035 45 V CB -0.427 31.447 31.823 0.085 0.000 0.658 45 V HN 0.053 nan 8.190 nan 0.000 0.452 46 V N 0.136 120.140 119.914 0.150 0.000 2.358 46 V HA -0.230 3.891 4.120 0.001 0.000 0.246 46 V C 2.310 178.474 176.094 0.116 0.000 1.047 46 V CA 2.090 64.469 62.300 0.133 0.000 1.035 46 V CB -0.663 31.209 31.823 0.082 0.000 0.658 46 V HN 0.524 nan 8.190 nan 0.000 0.452 47 D N -0.392 120.072 120.400 0.107 0.000 2.092 47 D HA -0.196 4.444 4.640 0.001 0.000 0.193 47 D C 1.922 178.295 176.300 0.121 0.000 0.994 47 D CA 1.461 55.508 54.000 0.078 0.000 0.828 47 D CB -0.375 40.463 40.800 0.063 0.000 0.963 47 D HN 0.432 nan 8.370 nan 0.000 0.450 48 F N 1.233 121.222 119.950 0.064 0.000 2.126 48 F HA -0.133 4.394 4.527 0.001 0.000 0.299 48 F C 2.282 178.157 175.800 0.124 0.000 1.096 48 F CA 1.827 59.882 58.000 0.090 0.000 1.255 48 F CB -0.178 38.870 39.000 0.080 0.000 0.997 48 F HN -0.011 nan 8.300 nan 0.000 0.479 49 G N 0.320 109.343 108.800 0.371 0.000 2.402 49 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 49 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 49 G C 1.680 176.624 174.900 0.073 0.000 1.162 49 G CA 1.161 46.385 45.100 0.207 0.000 0.777 49 G HN 0.435 nan 8.290 nan 0.000 0.539 50 I N 1.111 121.731 120.570 0.084 0.000 2.202 50 I HA -0.167 4.004 4.170 0.001 0.000 0.242 50 I C 2.997 179.161 176.117 0.079 0.000 1.091 50 I CA 1.169 62.556 61.300 0.146 0.000 1.368 50 I CB -0.275 37.769 38.000 0.075 0.000 1.058 50 I HN 0.078 nan 8.210 nan 0.000 0.410 51 S N -0.319 115.391 115.700 0.018 0.000 2.407 51 S HA -0.279 4.191 4.470 0.001 0.000 0.235 51 S C 1.533 176.112 174.600 -0.034 0.000 1.036 51 S CA 1.727 59.892 58.200 -0.058 0.000 1.013 51 S CB -0.478 62.633 63.200 -0.148 0.000 0.820 51 S HN 0.591 nan 8.310 nan 0.000 0.476 52 W N 1.292 122.514 121.300 -0.130 0.000 2.539 52 W HA 0.291 4.952 4.660 0.002 0.000 0.281 52 W C 1.141 177.593 176.519 -0.111 0.000 1.220 52 W CA 0.231 57.533 57.345 -0.071 0.000 1.332 52 W CB -0.054 29.465 29.460 0.098 0.000 1.095 52 W HN 0.120 nan 8.180 nan 0.000 0.571 53 L N 1.610 122.864 121.223 0.053 0.000 2.675 53 L HA 0.043 4.384 4.340 0.001 0.000 0.239 53 L C 0.668 177.218 176.870 -0.533 0.000 1.151 53 L CA 0.437 55.080 54.840 -0.328 0.000 0.905 53 L CB -0.822 40.943 42.059 -0.490 0.000 1.057 53 L HN -0.281 nan 8.230 nan 0.000 0.435 54 K N 1.166 121.348 120.400 -0.363 0.000 2.402 54 K HA 0.102 4.423 4.320 0.001 0.000 0.279 54 K C 1.214 177.601 176.600 -0.356 0.000 1.082 54 K CA 0.693 56.766 56.287 -0.358 0.000 1.080 54 K CB 0.012 32.348 32.500 -0.273 0.000 0.899 54 K HN 0.316 nan 8.250 nan 0.000 0.469 55 G N 3.244 111.849 108.800 -0.325 0.000 2.198 55 G HA2 -0.323 3.637 3.960 0.001 0.000 0.260 55 G HA3 -0.323 3.637 3.960 0.001 0.000 0.260 55 G C 0.438 175.158 174.900 -0.300 0.000 1.025 55 G CA 0.575 45.523 45.100 -0.253 0.000 0.769 55 G HN 0.699 nan 8.290 nan 0.000 0.507 56 K N -1.352 118.794 120.400 -0.424 0.000 2.402 56 K HA 0.498 4.819 4.320 0.001 0.000 0.203 56 K C 0.351 176.655 176.600 -0.494 0.000 1.077 56 K CA 0.350 56.371 56.287 -0.443 0.000 1.051 56 K CB 1.777 33.931 32.500 -0.575 0.000 0.907 56 K HN 0.371 nan 8.250 nan 0.000 0.554 57 V N 2.490 122.083 119.914 -0.534 0.000 2.925 57 V HA 0.401 4.522 4.120 0.001 0.000 0.311 57 V C -2.689 173.154 176.094 -0.418 0.000 1.104 57 V CA -2.477 59.515 62.300 -0.514 0.000 0.954 57 V CB 2.117 33.520 31.823 -0.701 0.000 1.022 57 V HN 0.002 nan 8.190 nan 0.000 0.427 58 P HA 0.245 nan 4.420 nan 0.000 0.271 58 P C -0.909 176.170 177.300 -0.368 0.000 1.216 58 P CA 0.099 62.881 63.100 -0.531 0.000 0.776 58 P CB 0.774 31.885 31.700 -0.982 0.000 0.881 59 E N 2.938 123.087 120.200 -0.085 0.000 2.227 59 E HA 0.378 4.729 4.350 0.001 0.000 0.268 59 E C -2.076 174.666 176.600 0.238 0.000 0.990 59 E CA -2.533 53.992 56.400 0.208 0.000 0.856 59 E CB 0.953 30.793 29.700 0.233 0.000 1.159 59 E HN 0.330 nan 8.360 nan 0.000 0.401 60 P HA 0.087 nan 4.420 nan 0.000 0.269 60 P C -1.011 176.533 177.300 0.405 0.000 1.209 60 P CA 0.165 63.395 63.100 0.216 0.000 0.776 60 P CB 0.100 31.925 31.700 0.209 0.000 0.876 61 F N 0.554 120.565 119.950 0.102 0.000 2.577 61 F HA 0.774 5.302 4.527 0.001 0.000 0.318 61 F C -0.417 175.515 175.800 0.220 0.000 1.065 61 F CA -1.548 56.589 58.000 0.227 0.000 0.929 61 F CB 1.744 40.832 39.000 0.146 0.000 1.237 61 F HN 0.286 nan 8.300 nan 0.000 0.468 62 M N 3.734 123.640 119.600 0.510 0.000 2.572 62 M HA 0.876 5.357 4.480 0.001 0.000 0.299 62 M C -1.623 174.932 176.300 0.425 0.000 1.205 62 M CA -0.845 54.667 55.300 0.353 0.000 0.876 62 M CB 2.946 35.700 32.600 0.257 0.000 1.728 62 M HN 0.866 nan 8.290 nan 0.000 0.458 63 I N -1.825 118.911 120.570 0.277 0.000 3.095 63 I HA 0.779 4.950 4.170 0.001 0.000 0.310 63 I C -1.394 174.873 176.117 0.251 0.000 1.196 63 I CA -0.578 60.950 61.300 0.381 0.000 0.985 63 I CB 2.428 40.562 38.000 0.224 0.000 1.250 63 I HN 0.859 nan 8.210 nan 0.000 0.446 64 E N 1.795 122.226 120.200 0.385 0.000 2.331 64 E HA 0.398 4.749 4.350 0.001 0.000 0.275 64 E C -2.185 174.579 176.600 0.273 0.000 0.895 64 E CA -0.412 56.141 56.400 0.254 0.000 0.753 64 E CB 2.732 32.567 29.700 0.225 0.000 1.216 64 E HN 0.765 nan 8.360 nan 0.000 0.434 65 D N 0.783 121.305 120.400 0.204 0.000 2.575 65 D HA 0.551 5.192 4.640 0.001 0.000 0.236 65 D C -1.353 175.065 176.300 0.197 0.000 1.075 65 D CA -0.146 53.970 54.000 0.193 0.000 0.860 65 D CB 1.737 42.635 40.800 0.165 0.000 1.475 65 D HN 0.424 nan 8.370 nan 0.000 0.474 66 S N 0.540 116.371 115.700 0.219 0.000 2.607 66 S HA 0.957 5.428 4.470 0.001 0.000 0.273 66 S C -0.353 174.400 174.600 0.254 0.000 1.148 66 S CA -0.689 57.688 58.200 0.295 0.000 0.833 66 S CB 1.852 65.288 63.200 0.392 0.000 1.130 66 S HN 0.657 nan 8.310 nan 0.000 0.470 67 G N -0.289 108.691 108.800 0.300 0.000 2.632 67 G HA2 0.526 4.487 3.960 0.001 0.000 0.292 67 G HA3 0.526 4.487 3.960 0.001 0.000 0.292 67 G C -2.286 172.557 174.900 -0.096 0.000 1.465 67 G CA -0.753 44.369 45.100 0.037 0.000 0.824 67 G HN 1.048 nan 8.290 nan 0.000 0.509 68 L N 0.433 121.319 121.223 -0.561 0.000 2.282 68 L HA 0.851 5.192 4.340 0.001 0.000 0.288 68 L C -1.409 174.914 176.870 -0.912 0.000 1.033 68 L CA -0.912 53.326 54.840 -1.003 0.000 0.807 68 L CB 0.544 41.799 42.059 -1.341 0.000 1.209 68 L HN 0.349 nan 8.230 nan 0.000 0.423 69 F N 6.212 125.627 119.950 -0.892 0.000 2.403 69 F HA 0.508 5.035 4.527 0.001 0.000 0.355 69 F C -0.094 175.377 175.800 -0.549 0.000 1.119 69 F CA -0.528 57.017 58.000 -0.757 0.000 1.007 69 F CB 1.234 39.523 39.000 -1.184 0.000 1.194 69 F HN 0.257 nan 8.300 nan 0.000 0.443 70 I N 3.247 123.719 120.570 -0.163 0.000 2.312 70 I HA 0.154 4.324 4.170 0.001 0.000 0.290 70 I C 1.239 177.381 176.117 0.041 0.000 1.008 70 I CA -0.209 61.053 61.300 -0.064 0.000 1.226 70 I CB 1.683 39.652 38.000 -0.052 0.000 1.371 70 I HN 0.728 nan 8.210 nan 0.000 0.468 71 E N 3.483 123.735 120.200 0.086 0.000 2.049 71 E HA -0.260 4.091 4.350 0.001 0.000 0.198 71 E C 1.900 178.553 176.600 0.088 0.000 1.007 71 E CA 2.177 58.654 56.400 0.128 0.000 0.809 71 E CB 0.217 30.008 29.700 0.153 0.000 0.749 71 E HN 0.784 nan 8.360 nan 0.000 0.450 72 S N -0.272 115.463 115.700 0.059 0.000 2.561 72 S HA 0.000 4.471 4.470 0.001 0.000 0.225 72 S C 1.474 176.087 174.600 0.022 0.000 0.977 72 S CA 0.297 58.519 58.200 0.036 0.000 0.926 72 S CB 0.009 63.221 63.200 0.021 0.000 0.769 72 S HN 0.279 nan 8.310 nan 0.000 0.533 73 L N 0.338 121.581 121.223 0.034 0.000 2.872 73 L HA 0.401 4.742 4.340 0.001 0.000 0.245 73 L C -0.003 176.908 176.870 0.068 0.000 1.211 73 L CA -0.421 54.430 54.840 0.018 0.000 1.013 73 L CB -0.376 41.700 42.059 0.028 0.000 1.326 73 L HN 0.153 nan 8.230 nan 0.000 0.525 74 K N 0.498 120.946 120.400 0.079 0.000 3.071 74 K HA -0.246 4.075 4.320 0.001 0.000 0.265 74 K C 1.020 177.708 176.600 0.148 0.000 1.060 74 K CA 0.471 56.820 56.287 0.104 0.000 0.767 74 K CB -1.716 30.831 32.500 0.078 0.000 1.241 74 K HN 0.666 nan 8.250 nan 0.000 0.486 75 G N -0.381 108.512 108.800 0.154 0.000 2.194 75 G HA2 -0.349 3.611 3.960 0.001 0.000 0.236 75 G HA3 -0.349 3.611 3.960 0.001 0.000 0.236 75 G C 0.135 175.052 174.900 0.029 0.000 0.987 75 G CA 0.002 45.211 45.100 0.181 0.000 0.635 75 G HN 0.407 nan 8.290 nan 0.000 0.520 76 F N 3.375 123.268 119.950 -0.095 0.000 2.506 76 F HA 0.504 5.032 4.527 0.001 0.000 0.351 76 F C -0.482 175.156 175.800 -0.269 0.000 1.136 76 F CA -1.077 56.834 58.000 -0.147 0.000 1.298 76 F CB 1.168 40.130 39.000 -0.062 0.000 1.145 76 F HN -0.059 nan 8.300 nan 0.000 0.593 77 P HA 0.163 nan 4.420 nan 0.000 0.245 77 P C 0.863 177.728 177.300 -0.725 0.000 1.203 77 P CA 1.234 63.596 63.100 -1.229 0.000 0.792 77 P CB 0.036 31.053 31.700 -1.139 0.000 0.997 78 G N 0.719 108.920 108.800 -0.999 0.000 2.583 78 G HA2 -0.379 3.582 3.960 0.001 0.000 0.292 78 G HA3 -0.379 3.582 3.960 0.001 0.000 0.292 78 G C 1.040 175.325 174.900 -1.024 0.000 1.203 78 G CA 0.552 44.688 45.100 -1.607 0.000 0.987 78 G HN 0.078 nan 8.290 nan 0.000 0.554 79 V N 0.175 119.629 119.914 -0.766 0.000 2.546 79 V HA -0.136 3.985 4.120 0.001 0.000 0.254 79 V C 1.984 177.615 176.094 -0.772 0.000 1.076 79 V CA 2.714 64.598 62.300 -0.693 0.000 1.087 79 V CB -0.705 30.643 31.823 -0.792 0.000 0.674 79 V HN 0.538 nan 8.190 nan 0.000 0.470 80 Y N -0.898 119.297 120.300 -0.175 0.000 2.625 80 Y HA 0.284 4.835 4.550 0.001 0.000 0.285 80 Y C 2.150 178.007 175.900 -0.071 0.000 1.168 80 Y CA -0.386 57.657 58.100 -0.095 0.000 1.250 80 Y CB -0.572 37.831 38.460 -0.095 0.000 1.130 80 Y HN 0.049 nan 8.280 nan 0.000 0.526 81 S N -0.239 115.423 115.700 -0.064 0.000 2.374 81 S HA -0.228 4.243 4.470 0.001 0.000 0.227 81 S C 2.209 176.945 174.600 0.225 0.000 1.037 81 S CA 1.952 60.196 58.200 0.073 0.000 1.024 81 S CB -0.207 63.030 63.200 0.061 0.000 0.861 81 S HN 0.528 nan 8.310 nan 0.000 0.456 82 S N 0.306 116.111 115.700 0.176 0.000 2.356 82 S HA -0.107 4.363 4.470 0.001 0.000 0.223 82 S C 1.632 176.353 174.600 0.201 0.000 1.032 82 S CA 1.253 59.558 58.200 0.175 0.000 1.005 82 S CB -0.537 62.742 63.200 0.131 0.000 0.867 82 S HN 0.643 nan 8.310 nan 0.000 0.449 83 Y N 2.632 122.988 120.300 0.093 0.000 2.128 83 Y HA -0.180 4.371 4.550 0.001 0.000 0.284 83 Y C 2.246 178.184 175.900 0.063 0.000 1.154 83 Y CA 1.253 59.392 58.100 0.065 0.000 1.149 83 Y CB -0.635 37.856 38.460 0.052 0.000 0.976 83 Y HN 0.022 nan 8.280 nan 0.000 0.505 84 V N -0.171 119.801 119.914 0.098 0.000 2.407 84 V HA -0.305 3.816 4.120 0.001 0.000 0.248 84 V C 2.065 178.159 176.094 0.001 0.000 1.055 84 V CA 2.114 64.420 62.300 0.011 0.000 1.049 84 V CB -1.189 30.635 31.823 0.002 0.000 0.662 84 V HN 0.610 nan 8.190 nan 0.000 0.455 85 Y N 2.447 122.726 120.300 -0.035 0.000 2.097 85 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 85 Y C 2.772 178.574 175.900 -0.163 0.000 1.152 85 Y CA 2.435 60.421 58.100 -0.190 0.000 1.136 85 Y CB -0.310 37.897 38.460 -0.422 0.000 0.975 85 Y HN 0.327 nan 8.280 nan 0.000 0.498 86 R N -0.526 119.840 120.500 -0.223 0.000 2.189 86 R HA -0.044 4.297 4.340 0.001 0.000 0.218 86 R C 1.747 177.845 176.300 -0.337 0.000 1.074 86 R CA 1.625 57.552 56.100 -0.288 0.000 0.991 86 R CB -1.009 29.237 30.300 -0.091 0.000 0.883 86 R HN 0.446 nan 8.270 nan 0.000 0.457 87 T N -0.022 114.295 114.554 -0.395 0.000 2.898 87 T HA 0.054 4.405 4.350 0.001 0.000 0.241 87 T C 2.053 176.616 174.700 -0.227 0.000 1.024 87 T CA 0.677 62.570 62.100 -0.345 0.000 1.174 87 T CB -0.340 68.231 68.868 -0.496 0.000 0.873 87 T HN 0.418 nan 8.240 nan 0.000 0.422 88 I N -0.870 119.595 120.570 -0.174 0.000 3.645 88 I HA 0.556 4.727 4.170 0.001 0.000 0.300 88 I C 1.316 177.374 176.117 -0.098 0.000 1.260 88 I CA 0.068 61.318 61.300 -0.083 0.000 1.365 88 I CB -0.769 37.243 38.000 0.019 0.000 1.077 88 I HN 0.601 nan 8.210 nan 0.000 0.439 89 G N 2.006 110.688 108.800 -0.197 0.000 2.698 89 G HA2 -0.268 3.693 3.960 0.001 0.000 0.233 89 G HA3 -0.268 3.693 3.960 0.001 0.000 0.233 89 G C 0.207 175.093 174.900 -0.023 0.000 1.352 89 G CA 0.063 44.984 45.100 -0.299 0.000 0.879 89 G HN 0.280 nan 8.290 nan 0.000 0.567 90 L N 0.069 121.302 121.223 0.016 0.000 2.056 90 L HA -0.000 4.341 4.340 0.001 0.000 0.207 90 L C 2.898 179.837 176.870 0.116 0.000 1.078 90 L CA 1.962 56.904 54.840 0.170 0.000 0.749 90 L CB -0.587 41.578 42.059 0.176 0.000 0.901 90 L HN 0.756 nan 8.230 nan 0.000 0.433 91 E N 0.318 120.549 120.200 0.052 0.000 2.118 91 E HA -0.185 4.166 4.350 0.001 0.000 0.195 91 E C 2.179 178.805 176.600 0.043 0.000 0.992 91 E CA 1.121 57.544 56.400 0.038 0.000 0.804 91 E CB -0.227 29.479 29.700 0.010 0.000 0.741 91 E HN 0.576 nan 8.360 nan 0.000 0.458 92 G N 1.653 110.481 108.800 0.048 0.000 2.421 92 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 92 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 92 G C 1.551 176.507 174.900 0.093 0.000 1.171 92 G CA 0.421 45.559 45.100 0.062 0.000 0.775 92 G HN 0.075 nan 8.290 nan 0.000 0.543 93 I N 0.976 121.628 120.570 0.136 0.000 2.179 93 I HA -0.075 4.095 4.170 0.001 0.000 0.242 93 I C 2.870 179.031 176.117 0.073 0.000 1.088 93 I CA 0.828 62.203 61.300 0.125 0.000 1.357 93 I CB -1.183 36.894 38.000 0.128 0.000 1.051 93 I HN 0.157 nan 8.210 nan 0.000 0.409 94 L N 0.292 121.558 121.223 0.072 0.000 2.083 94 L HA -0.233 4.108 4.340 0.001 0.000 0.209 94 L C 2.573 179.460 176.870 0.029 0.000 1.083 94 L CA 1.194 56.063 54.840 0.048 0.000 0.752 94 L CB -0.643 41.447 42.059 0.052 0.000 0.899 94 L HN 0.170 nan 8.230 nan 0.000 0.433 95 K N 0.934 121.350 120.400 0.027 0.000 2.026 95 K HA -0.142 4.179 4.320 0.001 0.000 0.208 95 K C 1.966 178.565 176.600 -0.001 0.000 1.048 95 K CA 1.529 57.822 56.287 0.011 0.000 0.929 95 K CB -0.451 32.054 32.500 0.008 0.000 0.713 95 K HN 0.151 nan 8.250 nan 0.000 0.439 96 L N -0.127 121.095 121.223 -0.002 0.000 2.127 96 L HA -0.124 4.217 4.340 0.001 0.000 0.211 96 L C 1.910 178.767 176.870 -0.021 0.000 1.089 96 L CA 0.813 55.636 54.840 -0.029 0.000 0.757 96 L CB -0.280 41.752 42.059 -0.045 0.000 0.899 96 L HN 0.241 nan 8.230 nan 0.000 0.434 97 M N -0.930 118.669 119.600 -0.002 0.000 2.495 97 M HA 0.096 4.577 4.480 0.001 0.000 0.237 97 M C 0.330 176.629 176.300 -0.001 0.000 1.131 97 M CA 0.248 55.547 55.300 -0.001 0.000 1.032 97 M CB -0.437 32.167 32.600 0.007 0.000 1.513 97 M HN 0.132 nan 8.290 nan 0.000 0.488 98 E N 0.788 120.987 120.200 -0.002 0.000 2.480 98 E HA 0.213 4.563 4.350 0.001 0.000 0.258 98 E C 1.103 177.700 176.600 -0.004 0.000 0.984 98 E CA 0.612 57.012 56.400 -0.001 0.000 0.930 98 E CB 0.177 29.876 29.700 -0.002 0.000 0.936 98 E HN 0.576 nan 8.360 nan 0.000 0.466 99 G N 2.437 111.235 108.800 -0.003 0.000 2.162 99 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 99 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 99 G C 0.372 175.270 174.900 -0.004 0.000 0.976 99 G CA 0.024 45.122 45.100 -0.004 0.000 0.655 99 G HN 0.781 nan 8.290 nan 0.000 0.533 100 A N -0.067 122.751 122.820 -0.003 0.000 2.488 100 A HA 0.625 4.945 4.320 0.001 0.000 0.249 100 A C 1.209 178.794 177.584 0.000 0.000 1.083 100 A CA 1.248 53.284 52.037 -0.002 0.000 0.768 100 A CB 0.499 19.499 19.000 -0.001 0.000 1.017 100 A HN 0.698 nan 8.150 nan 0.000 0.496 101 E N 1.515 121.716 120.200 0.001 0.000 2.158 101 E HA -0.094 4.257 4.350 0.001 0.000 0.191 101 E C -0.050 176.553 176.600 0.005 0.000 0.982 101 E CA 1.307 57.709 56.400 0.002 0.000 0.823 101 E CB 0.196 29.898 29.700 0.003 0.000 0.766 101 E HN 0.646 nan 8.360 nan 0.000 0.468 102 D N -0.354 120.052 120.400 0.009 0.000 2.414 102 D HA 0.208 4.849 4.640 0.001 0.000 0.232 102 D C -0.238 176.072 176.300 0.018 0.000 1.070 102 D CA -0.339 53.671 54.000 0.017 0.000 0.839 102 D CB 0.581 41.396 40.800 0.025 0.000 1.079 102 D HN 0.042 nan 8.370 nan 0.000 0.521 103 R N 2.799 123.307 120.500 0.013 0.000 2.427 103 R HA 0.230 4.571 4.340 0.001 0.000 0.262 103 R C 0.510 176.821 176.300 0.019 0.000 0.943 103 R CA -0.427 55.678 56.100 0.008 0.000 1.081 103 R CB 0.669 30.965 30.300 -0.007 0.000 1.166 103 R HN 0.138 nan 8.270 nan 0.000 0.534 104 R N 1.271 121.800 120.500 0.049 0.000 2.590 104 R HA 0.378 4.719 4.340 0.001 0.000 0.274 104 R C -0.181 176.198 176.300 0.132 0.000 1.061 104 R CA 0.297 56.456 56.100 0.099 0.000 1.081 104 R CB 0.906 31.287 30.300 0.136 0.000 0.984 104 R HN 0.090 nan 8.270 nan 0.000 0.448 105 A N 2.082 125.020 122.820 0.198 0.000 2.610 105 A HA 0.556 4.877 4.320 0.001 0.000 0.291 105 A C -1.829 175.932 177.584 0.294 0.000 1.086 105 A CA -0.896 51.236 52.037 0.158 0.000 0.677 105 A CB 1.354 20.373 19.000 0.031 0.000 1.278 105 A HN 0.731 nan 8.150 nan 0.000 0.414 106 Y N -1.569 118.708 120.300 -0.038 0.000 2.512 106 Y HA 0.855 5.406 4.550 0.001 0.000 0.348 106 Y C -1.391 174.243 175.900 -0.443 0.000 0.990 106 Y CA -1.796 56.136 58.100 -0.281 0.000 1.033 106 Y CB 0.993 38.930 38.460 -0.871 0.000 1.259 106 Y HN 0.455 nan 8.280 nan 0.000 0.461 107 F N 2.691 122.367 119.950 -0.456 0.000 2.404 107 F HA 0.562 5.090 4.527 0.001 0.000 0.339 107 F C 0.120 175.765 175.800 -0.257 0.000 1.105 107 F CA -0.502 57.128 58.000 -0.616 0.000 1.087 107 F CB 1.713 39.972 39.000 -1.235 0.000 1.143 107 F HN 0.551 nan 8.300 nan 0.000 0.491 108 K N 1.904 122.400 120.400 0.160 0.000 2.427 108 K HA 0.572 4.892 4.320 0.001 0.000 0.252 108 K C -1.235 175.585 176.600 0.367 0.000 0.931 108 K CA -0.540 55.878 56.287 0.219 0.000 0.793 108 K CB 1.794 34.361 32.500 0.111 0.000 1.211 108 K HN 0.603 nan 8.250 nan 0.000 0.426 109 S N 2.792 118.687 115.700 0.326 0.000 2.500 109 S HA 0.578 5.049 4.470 0.001 0.000 0.301 109 S C -1.374 173.307 174.600 0.135 0.000 1.092 109 S CA -0.586 57.763 58.200 0.248 0.000 1.030 109 S CB 1.398 64.667 63.200 0.115 0.000 1.031 109 S HN 0.305 nan 8.310 nan 0.000 0.483 110 V N 6.027 126.011 119.914 0.116 0.000 2.444 110 V HA 0.514 4.635 4.120 0.001 0.000 0.294 110 V C -0.410 175.713 176.094 0.049 0.000 1.022 110 V CA -0.605 61.737 62.300 0.071 0.000 0.850 110 V CB 1.378 33.239 31.823 0.063 0.000 0.992 110 V HN 0.867 nan 8.190 nan 0.000 0.426 111 I N 3.643 124.221 120.570 0.013 0.000 2.385 111 I HA 0.644 4.815 4.170 0.001 0.000 0.294 111 I C 0.855 176.930 176.117 -0.070 0.000 0.988 111 I CA -0.055 61.214 61.300 -0.051 0.000 1.265 111 I CB 1.722 39.630 38.000 -0.154 0.000 1.388 111 I HN 0.720 nan 8.210 nan 0.000 0.480 112 G N 5.370 114.137 108.800 -0.055 0.000 2.415 112 G HA2 0.614 4.575 3.960 0.001 0.000 0.327 112 G HA3 0.614 4.575 3.960 0.001 0.000 0.327 112 G C -1.623 173.258 174.900 -0.031 0.000 1.182 112 G CA -0.244 44.817 45.100 -0.064 0.000 0.924 112 G HN 0.361 nan 8.290 nan 0.000 0.470 113 F N 2.327 122.130 119.950 -0.245 0.000 2.547 113 F HA 0.633 5.161 4.527 0.001 0.000 0.316 113 F C -1.697 173.997 175.800 -0.177 0.000 1.121 113 F CA -1.695 56.177 58.000 -0.214 0.000 0.911 113 F CB 2.009 40.876 39.000 -0.220 0.000 1.179 113 F HN 0.468 nan 8.300 nan 0.000 0.443 114 Y N 7.722 127.372 120.300 -1.083 0.000 2.341 114 Y HA 0.757 5.307 4.550 0.001 0.000 0.338 114 Y C -1.384 173.934 175.900 -0.970 0.000 0.965 114 Y CA -0.947 56.525 58.100 -1.048 0.000 1.108 114 Y CB 1.194 38.728 38.460 -1.543 0.000 1.180 114 Y HN 0.683 nan 8.280 nan 0.000 0.458 115 I N 5.790 125.828 120.570 -0.887 0.000 2.753 115 I HA 0.172 4.343 4.170 0.001 0.000 0.291 115 I C -1.422 174.493 176.117 -0.336 0.000 1.425 115 I CA -0.360 60.681 61.300 -0.431 0.000 1.039 115 I CB 1.593 39.492 38.000 -0.167 0.000 1.349 115 I HN 0.831 nan 8.210 nan 0.000 0.430 116 D N 5.835 126.122 120.400 -0.188 0.000 2.718 116 D HA -0.152 4.489 4.640 0.001 0.000 0.242 116 D C 0.757 176.952 176.300 -0.176 0.000 1.123 116 D CA 1.386 55.332 54.000 -0.089 0.000 0.690 116 D CB -0.729 40.087 40.800 0.028 0.000 1.059 116 D HN 1.261 nan 8.370 nan 0.000 0.429 117 G N 0.395 109.050 108.800 -0.241 0.000 2.305 117 G HA2 -0.311 3.650 3.960 0.001 0.000 0.287 117 G HA3 -0.311 3.650 3.960 0.001 0.000 0.287 117 G C 0.160 174.883 174.900 -0.294 0.000 1.036 117 G CA 1.310 46.334 45.100 -0.127 0.000 0.887 117 G HN 0.572 nan 8.290 nan 0.000 0.505 118 K N -1.009 118.918 120.400 -0.788 0.000 2.572 118 K HA 0.744 5.065 4.320 0.001 0.000 0.263 118 K C -0.589 175.470 176.600 -0.902 0.000 0.932 118 K CA 0.195 56.096 56.287 -0.643 0.000 0.838 118 K CB 1.339 33.581 32.500 -0.429 0.000 1.366 118 K HN 1.062 nan 8.250 nan 0.000 0.425 119 A N 2.787 125.201 122.820 -0.677 0.000 2.350 119 A HA 0.805 5.125 4.320 0.001 0.000 0.324 119 A C -1.642 175.471 177.584 -0.784 0.000 1.118 119 A CA -0.478 51.254 52.037 -0.509 0.000 0.783 119 A CB 0.532 19.432 19.000 -0.167 0.000 1.236 119 A HN 0.551 nan 8.150 nan 0.000 0.457 120 Y N 0.662 120.772 120.300 -0.316 0.000 2.477 120 Y HA 0.602 5.152 4.550 0.001 0.000 0.347 120 Y C -0.106 175.359 175.900 -0.724 0.000 0.981 120 Y CA -0.859 56.924 58.100 -0.528 0.000 1.033 120 Y CB 2.333 40.350 38.460 -0.738 0.000 1.245 120 Y HN 0.578 nan 8.280 nan 0.000 0.455 121 K N 2.436 122.414 120.400 -0.704 0.000 2.207 121 K HA 0.720 5.041 4.320 0.001 0.000 0.255 121 K C -1.739 174.249 176.600 -1.020 0.000 0.941 121 K CA -0.543 55.350 56.287 -0.658 0.000 0.825 121 K CB 1.217 33.534 32.500 -0.305 0.000 1.119 121 K HN 0.418 nan 8.250 nan 0.000 0.430 122 F N -0.128 119.749 119.950 -0.121 0.000 2.588 122 F HA 0.605 5.132 4.527 0.001 0.000 0.310 122 F C 0.014 175.784 175.800 -0.051 0.000 1.082 122 F CA -0.826 57.130 58.000 -0.074 0.000 0.929 122 F CB 2.290 41.238 39.000 -0.086 0.000 1.254 122 F HN 0.498 nan 8.300 nan 0.000 0.455 123 S N 0.280 116.078 115.700 0.162 0.000 2.588 123 S HA 0.982 5.453 4.470 0.001 0.000 0.275 123 S C -0.929 173.729 174.600 0.095 0.000 1.130 123 S CA -0.677 57.581 58.200 0.095 0.000 0.855 123 S CB 2.040 65.270 63.200 0.050 0.000 1.116 123 S HN 1.220 nan 8.310 nan 0.000 0.472 124 G N -0.006 108.844 108.800 0.085 0.000 2.706 124 G HA2 0.640 4.600 3.960 0.001 0.000 0.297 124 G HA3 0.640 4.600 3.960 0.001 0.000 0.297 124 G C -1.871 173.093 174.900 0.107 0.000 1.403 124 G CA -0.751 44.403 45.100 0.089 0.000 0.954 124 G HN 1.099 nan 8.290 nan 0.000 0.500 125 V N 0.646 120.607 119.914 0.079 0.000 2.686 125 V HA 0.696 4.817 4.120 0.001 0.000 0.306 125 V C -0.376 175.719 176.094 0.002 0.000 1.065 125 V CA -0.663 61.619 62.300 -0.030 0.000 0.894 125 V CB 2.180 33.861 31.823 -0.236 0.000 1.004 125 V HN 0.829 nan 8.190 nan 0.000 0.424 126 T N 3.595 118.164 114.554 0.024 0.000 2.812 126 T HA 0.504 4.855 4.350 0.001 0.000 0.282 126 T C -0.876 173.904 174.700 0.135 0.000 0.990 126 T CA -0.328 61.882 62.100 0.184 0.000 0.960 126 T CB 0.910 70.042 68.868 0.440 0.000 0.948 126 T HN 0.528 nan 8.240 nan 0.000 0.438 127 W N 1.761 123.257 121.300 0.327 0.000 2.359 127 W HA 0.692 5.353 4.660 0.001 0.000 0.344 127 W C 0.915 177.588 176.519 0.256 0.000 1.170 127 W CA 0.169 57.697 57.345 0.305 0.000 1.296 127 W CB 0.937 30.487 29.460 0.150 0.000 1.197 127 W HN 1.013 nan 8.180 nan 0.000 0.618 128 G N 0.392 109.403 108.800 0.351 0.000 2.450 128 G HA2 0.621 4.582 3.960 0.001 0.000 0.273 128 G HA3 0.621 4.582 3.960 0.001 0.000 0.273 128 G C -1.643 173.162 174.900 -0.157 0.000 1.221 128 G CA -1.210 43.779 45.100 -0.185 0.000 0.900 128 G HN 0.577 nan 8.290 nan 0.000 0.483 129 R N -0.958 119.289 120.500 -0.422 0.000 2.739 129 R HA 0.655 4.996 4.340 0.001 0.000 0.271 129 R C -1.354 174.807 176.300 -0.231 0.000 1.010 129 R CA -0.908 55.069 56.100 -0.205 0.000 0.897 129 R CB 1.526 31.750 30.300 -0.127 0.000 1.236 129 R HN 0.378 nan 8.270 nan 0.000 0.466 130 I N 2.830 123.352 120.570 -0.080 0.000 2.416 130 I HA 0.073 4.243 4.170 0.001 0.000 0.288 130 I C 1.121 177.216 176.117 -0.037 0.000 1.051 130 I CA -0.064 61.217 61.300 -0.031 0.000 1.375 130 I CB 0.984 38.983 38.000 -0.003 0.000 1.407 130 I HN 0.842 nan 8.210 nan 0.000 0.516 131 S N 4.957 120.642 115.700 -0.024 0.000 2.580 131 S HA 0.071 4.542 4.470 0.001 0.000 0.266 131 S C 0.848 175.454 174.600 0.009 0.000 1.354 131 S CA -0.265 57.929 58.200 -0.011 0.000 1.008 131 S CB 0.673 63.878 63.200 0.009 0.000 0.898 131 S HN 0.592 nan 8.310 nan 0.000 0.555 132 N N 1.101 119.806 118.700 0.009 0.000 2.446 132 N HA 0.100 4.841 4.740 0.001 0.000 0.179 132 N C 0.058 175.583 175.510 0.025 0.000 1.054 132 N CA 0.732 53.791 53.050 0.014 0.000 0.905 132 N CB 0.048 38.540 38.487 0.009 0.000 0.973 132 N HN 0.888 nan 8.380 nan 0.000 0.448 133 E N -0.962 119.257 120.200 0.032 0.000 2.413 133 E HA 0.187 4.537 4.350 0.001 0.000 0.277 133 E C -1.252 175.382 176.600 0.057 0.000 0.958 133 E CA -1.116 55.310 56.400 0.042 0.000 0.779 133 E CB 1.140 30.861 29.700 0.035 0.000 1.278 133 E HN -0.017 nan 8.360 nan 0.000 0.456 134 K N 1.968 122.409 120.400 0.068 0.000 2.382 134 K HA 0.349 4.670 4.320 0.001 0.000 0.275 134 K C -0.545 176.101 176.600 0.077 0.000 1.009 134 K CA -0.323 56.016 56.287 0.087 0.000 0.970 134 K CB 0.784 33.342 32.500 0.095 0.000 0.934 134 K HN 0.510 nan 8.250 nan 0.000 0.479 135 R N 1.196 121.750 120.500 0.091 0.000 2.651 135 R HA 0.540 4.881 4.340 0.001 0.000 0.278 135 R C -0.903 175.463 176.300 0.110 0.000 1.010 135 R CA -0.564 55.588 56.100 0.087 0.000 0.896 135 R CB 2.257 32.603 30.300 0.076 0.000 1.211 135 R HN 1.058 nan 8.270 nan 0.000 0.456 136 G N 0.271 109.136 108.800 0.108 0.000 2.663 136 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 136 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 136 G C 0.167 175.143 174.900 0.126 0.000 1.246 136 G CA -0.201 44.984 45.100 0.142 0.000 0.795 136 G HN 0.634 nan 8.290 nan 0.000 0.627 137 T N -2.039 112.591 114.554 0.126 0.000 3.003 137 T HA 0.373 4.724 4.350 0.001 0.000 0.261 137 T C 0.843 175.483 174.700 -0.099 0.000 1.003 137 T CA 0.929 63.023 62.100 -0.010 0.000 0.917 137 T CB 0.304 69.116 68.868 -0.092 0.000 1.084 137 T HN 0.810 nan 8.240 nan 0.000 0.522 138 H N 1.133 120.239 119.070 0.059 0.000 2.497 138 H HA 0.663 5.220 4.556 0.001 0.000 0.348 138 H C 1.420 176.783 175.328 0.059 0.000 1.335 138 H CA 0.627 56.707 56.048 0.054 0.000 1.395 138 H CB -0.008 29.781 29.762 0.045 0.000 1.658 138 H HN 0.450 nan 8.280 nan 0.000 0.613 139 G N -0.550 108.370 108.800 0.200 0.000 2.598 139 G HA2 -0.121 3.840 3.960 0.001 0.000 0.244 139 G HA3 -0.121 3.840 3.960 0.001 0.000 0.244 139 G C -0.714 174.299 174.900 0.189 0.000 1.302 139 G CA 0.191 45.374 45.100 0.138 0.000 0.903 139 G HN 0.924 nan 8.290 nan 0.000 0.575 140 F N -2.654 117.272 119.950 -0.040 0.000 2.711 140 F HA 0.756 5.284 4.527 0.002 0.000 0.313 140 F C 1.080 176.749 175.800 -0.218 0.000 1.141 140 F CA 0.308 58.236 58.000 -0.121 0.000 0.941 140 F CB 0.905 39.821 39.000 -0.139 0.000 1.349 140 F HN 2.448 nan 8.300 nan 0.000 0.464 141 G N 1.108 109.657 108.800 -0.419 0.000 2.611 141 G HA2 -0.380 3.580 3.960 0.001 0.000 0.301 141 G HA3 -0.380 3.580 3.960 0.001 0.000 0.301 141 G C 0.057 174.612 174.900 -0.575 0.000 1.233 141 G CA 0.823 45.295 45.100 -1.047 0.000 0.993 141 G HN 1.025 nan 8.290 nan 0.000 0.553 142 Y N 2.209 122.448 120.300 -0.102 0.000 2.578 142 Y HA 0.124 4.674 4.550 0.001 0.000 0.297 142 Y C 2.532 178.557 175.900 0.209 0.000 1.176 142 Y CA 0.864 59.046 58.100 0.136 0.000 1.315 142 Y CB -0.217 38.337 38.460 0.157 0.000 1.031 142 Y HN 0.380 nan 8.280 nan 0.000 0.524 143 D N 0.744 121.276 120.400 0.219 0.000 2.170 143 D HA -0.209 4.432 4.640 0.001 0.000 0.193 143 D C -0.670 175.811 176.300 0.302 0.000 1.004 143 D CA 1.604 55.778 54.000 0.290 0.000 0.860 143 D CB -1.408 39.452 40.800 0.101 0.000 0.931 143 D HN 0.288 nan 8.370 nan 0.000 0.448 144 P HA 0.014 nan 4.420 nan 0.000 0.237 144 P C 1.243 178.657 177.300 0.190 0.000 1.178 144 P CA 0.737 63.954 63.100 0.195 0.000 0.766 144 P CB -0.178 31.621 31.700 0.164 0.000 0.876 145 I N -7.724 112.989 120.570 0.237 0.000 4.147 145 I HA 0.378 4.549 4.170 0.001 0.000 0.329 145 I C -0.246 175.981 176.117 0.184 0.000 1.424 145 I CA -0.475 60.936 61.300 0.186 0.000 1.127 145 I CB 0.096 38.206 38.000 0.185 0.000 1.128 145 I HN -0.295 nan 8.210 nan 0.000 0.417 146 F N 3.318 123.293 119.950 0.041 0.000 2.426 146 F HA 0.667 5.195 4.527 0.001 0.000 0.348 146 F C -0.622 175.080 175.800 -0.163 0.000 1.124 146 F CA -0.994 56.958 58.000 -0.080 0.000 1.008 146 F CB 1.272 40.239 39.000 -0.055 0.000 1.139 146 F HN -0.118 nan 8.300 nan 0.000 0.452 147 I N 8.817 128.947 120.570 -0.733 0.000 2.354 147 I HA 0.344 4.515 4.170 0.001 0.000 0.286 147 I C -2.220 173.374 176.117 -0.870 0.000 1.007 147 I CA -2.147 58.806 61.300 -0.577 0.000 1.167 147 I CB 1.377 39.202 38.000 -0.293 0.000 1.320 147 I HN 0.404 nan 8.210 nan 0.000 0.458 148 P HA 0.103 nan 4.420 nan 0.000 0.274 148 P C -0.419 176.806 177.300 -0.124 0.000 1.237 148 P CA -0.370 62.538 63.100 -0.319 0.000 0.793 148 P CB 0.733 32.484 31.700 0.085 0.000 0.977 149 E N 0.061 120.261 120.200 0.000 0.000 2.465 149 E HA 0.257 4.608 4.350 0.001 0.000 0.260 149 E C 1.259 177.889 176.600 0.050 0.000 0.980 149 E CA 1.419 57.841 56.400 0.036 0.000 0.927 149 E CB -0.476 29.293 29.700 0.114 0.000 0.934 149 E HN 0.779 nan 8.360 nan 0.000 0.459 150 G N 2.526 111.341 108.800 0.025 0.000 2.195 150 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 150 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 150 G C 0.234 175.152 174.900 0.030 0.000 0.984 150 G CA 0.291 45.411 45.100 0.034 0.000 0.633 150 G HN 0.654 nan 8.290 nan 0.000 0.525 151 S N -0.814 114.897 115.700 0.018 0.000 2.607 151 S HA 0.718 5.189 4.470 0.001 0.000 0.303 151 S C 0.791 175.389 174.600 -0.004 0.000 1.086 151 S CA 0.342 58.556 58.200 0.022 0.000 0.995 151 S CB 2.042 65.270 63.200 0.047 0.000 1.084 151 S HN 0.252 nan 8.310 nan 0.000 0.507 152 E N 0.586 120.790 120.200 0.007 0.000 2.447 152 E HA 0.180 4.531 4.350 0.001 0.000 0.204 152 E C -0.281 176.322 176.600 0.005 0.000 0.977 152 E CA 0.155 56.555 56.400 -0.000 0.000 0.950 152 E CB 0.436 30.141 29.700 0.008 0.000 0.975 152 E HN 0.466 nan 8.360 nan 0.000 0.496 153 K N 1.502 121.916 120.400 0.024 0.000 2.118 153 K HA 0.173 4.493 4.320 0.001 0.000 0.267 153 K C 0.071 176.702 176.600 0.052 0.000 0.991 153 K CA -0.342 55.972 56.287 0.045 0.000 0.916 153 K CB 1.362 33.900 32.500 0.065 0.000 1.041 153 K HN -0.036 nan 8.250 nan 0.000 0.455 154 T N -1.052 113.547 114.554 0.075 0.000 2.813 154 T HA 0.093 4.444 4.350 0.001 0.000 0.297 154 T C 1.093 175.943 174.700 0.250 0.000 1.036 154 T CA -0.455 61.712 62.100 0.111 0.000 1.044 154 T CB 0.219 69.164 68.868 0.128 0.000 0.993 154 T HN 0.280 nan 8.240 nan 0.000 0.535 155 F N 1.223 121.281 119.950 0.181 0.000 2.192 155 F HA -0.027 4.501 4.527 0.001 0.000 0.301 155 F C 2.697 178.547 175.800 0.084 0.000 1.079 155 F CA 0.919 59.005 58.000 0.143 0.000 1.303 155 F CB -1.405 37.687 39.000 0.153 0.000 1.024 155 F HN 0.813 nan 8.300 nan 0.000 0.494 156 A N -0.896 122.103 122.820 0.299 0.000 2.169 156 A HA -0.036 4.284 4.320 0.001 0.000 0.212 156 A C 1.899 179.630 177.584 0.245 0.000 1.153 156 A CA 0.507 52.683 52.037 0.232 0.000 0.756 156 A CB -0.559 18.562 19.000 0.203 0.000 0.813 156 A HN 0.384 nan 8.150 nan 0.000 0.471 157 E N -0.156 120.153 120.200 0.181 0.000 2.502 157 E HA 0.057 4.407 4.350 0.001 0.000 0.194 157 E C 0.374 176.962 176.600 -0.021 0.000 1.062 157 E CA 0.109 56.587 56.400 0.130 0.000 0.867 157 E CB -0.095 29.669 29.700 0.106 0.000 0.888 157 E HN 0.790 nan 8.360 nan 0.000 0.510 158 M N -0.186 119.372 119.600 -0.070 0.000 2.705 158 M HA 0.380 4.861 4.480 0.001 0.000 0.311 158 M C 0.401 176.466 176.300 -0.392 0.000 1.214 158 M CA -0.992 54.205 55.300 -0.172 0.000 0.920 158 M CB 1.108 33.696 32.600 -0.020 0.000 1.687 158 M HN -0.249 nan 8.290 nan 0.000 0.481 159 T N -1.957 112.406 114.554 -0.319 0.000 2.788 159 T HA 0.417 4.767 4.350 0.001 0.000 0.280 159 T C 1.194 175.828 174.700 -0.109 0.000 0.984 159 T CA -0.748 61.210 62.100 -0.236 0.000 0.972 159 T CB 0.976 69.767 68.868 -0.127 0.000 1.039 159 T HN 0.663 nan 8.240 nan 0.000 0.530 160 I N 1.241 121.784 120.570 -0.046 0.000 2.127 160 I HA -0.206 3.965 4.170 0.001 0.000 0.241 160 I C 2.851 178.945 176.117 -0.039 0.000 1.075 160 I CA 2.260 63.539 61.300 -0.035 0.000 1.334 160 I CB -0.641 37.357 38.000 -0.002 0.000 1.040 160 I HN 0.904 nan 8.210 nan 0.000 0.405 161 E N 1.190 121.375 120.200 -0.024 0.000 2.118 161 E HA -0.255 4.096 4.350 0.001 0.000 0.195 161 E C 1.857 178.454 176.600 -0.004 0.000 0.992 161 E CA 1.364 57.761 56.400 -0.006 0.000 0.804 161 E CB -0.344 29.349 29.700 -0.010 0.000 0.741 161 E HN 0.530 nan 8.360 nan 0.000 0.458 162 E N 1.003 121.188 120.200 -0.026 0.000 2.046 162 E HA -0.135 4.215 4.350 0.001 0.000 0.190 162 E C 2.056 178.645 176.600 -0.018 0.000 0.982 162 E CA 0.860 57.253 56.400 -0.012 0.000 0.800 162 E CB -0.023 29.661 29.700 -0.026 0.000 0.756 162 E HN 0.194 nan 8.360 nan 0.000 0.449 163 K N 0.824 121.174 120.400 -0.084 0.000 2.032 163 K HA -0.179 4.141 4.320 0.001 0.000 0.209 163 K C 1.901 178.391 176.600 -0.183 0.000 1.048 163 K CA 1.296 57.458 56.287 -0.210 0.000 0.927 163 K CB 0.036 32.323 32.500 -0.356 0.000 0.712 163 K HN -0.021 nan 8.250 nan 0.000 0.441 164 N N 0.543 119.175 118.700 -0.114 0.000 2.272 164 N HA -0.135 4.606 4.740 0.001 0.000 0.185 164 N C 1.430 176.939 175.510 -0.001 0.000 1.014 164 N CA 1.206 54.211 53.050 -0.076 0.000 0.870 164 N CB -0.216 38.285 38.487 0.023 0.000 0.975 164 N HN 0.299 nan 8.380 nan 0.000 0.433 165 A N -0.184 122.662 122.820 0.043 0.000 2.014 165 A HA 0.041 4.362 4.320 0.001 0.000 0.218 165 A C 2.067 179.708 177.584 0.096 0.000 1.163 165 A CA 0.825 52.913 52.037 0.086 0.000 0.652 165 A CB -0.093 18.956 19.000 0.083 0.000 0.808 165 A HN 0.256 nan 8.150 nan 0.000 0.449 166 L N -0.913 120.369 121.223 0.098 0.000 2.717 166 L HA 0.118 4.459 4.340 0.001 0.000 0.239 166 L C 1.292 178.320 176.870 0.263 0.000 1.086 166 L CA 0.428 55.387 54.840 0.197 0.000 0.897 166 L CB 0.240 42.465 42.059 0.277 0.000 1.214 166 L HN 0.414 nan 8.230 nan 0.000 0.508 167 S N -1.063 114.695 115.700 0.097 0.000 2.645 167 S HA 0.048 4.518 4.470 0.001 0.000 0.266 167 S C 1.445 176.129 174.600 0.139 0.000 1.258 167 S CA -0.306 57.954 58.200 0.101 0.000 0.990 167 S CB 0.652 63.569 63.200 -0.471 0.000 0.967 167 S HN 0.362 nan 8.310 nan 0.000 0.556 168 H N 1.501 120.604 119.070 0.056 0.000 2.353 168 H HA -0.082 4.475 4.556 0.001 0.000 0.300 168 H C 2.098 177.402 175.328 -0.040 0.000 1.090 168 H CA 1.877 57.943 56.048 0.031 0.000 1.327 168 H CB -0.752 29.049 29.762 0.065 0.000 1.383 168 H HN 0.753 nan 8.280 nan 0.000 0.508 169 R N 1.205 121.329 120.500 -0.627 0.000 2.075 169 R HA -0.046 4.295 4.340 0.001 0.000 0.232 169 R C 2.818 178.921 176.300 -0.327 0.000 1.126 169 R CA 1.329 57.153 56.100 -0.459 0.000 0.963 169 R CB -0.642 29.334 30.300 -0.540 0.000 0.858 169 R HN 0.433 nan 8.270 nan 0.000 0.435 170 G N 0.894 109.496 108.800 -0.330 0.000 2.469 170 G HA2 -0.294 3.666 3.960 0.001 0.000 0.220 170 G HA3 -0.294 3.666 3.960 0.001 0.000 0.220 170 G C 1.190 175.905 174.900 -0.308 0.000 1.136 170 G CA 1.086 45.966 45.100 -0.367 0.000 0.759 170 G HN 0.353 nan 8.290 nan 0.000 0.562 171 K N 0.415 120.738 120.400 -0.128 0.000 2.155 171 K HA 0.222 4.543 4.320 0.001 0.000 0.203 171 K C 2.894 179.474 176.600 -0.033 0.000 1.052 171 K CA 0.773 57.038 56.287 -0.035 0.000 0.948 171 K CB -0.102 32.430 32.500 0.053 0.000 0.728 171 K HN 0.265 nan 8.250 nan 0.000 0.448 172 A N 1.252 124.043 122.820 -0.049 0.000 1.929 172 A HA -0.064 4.257 4.320 0.001 0.000 0.216 172 A C 2.072 179.639 177.584 -0.029 0.000 1.176 172 A CA 1.007 53.049 52.037 0.007 0.000 0.628 172 A CB -0.497 18.508 19.000 0.008 0.000 0.816 172 A HN 0.128 nan 8.150 nan 0.000 0.444 173 L N -1.026 120.095 121.223 -0.170 0.000 2.083 173 L HA -0.186 4.155 4.340 0.001 0.000 0.209 173 L C 2.550 179.342 176.870 -0.130 0.000 1.083 173 L CA 1.565 56.270 54.840 -0.224 0.000 0.752 173 L CB -0.297 41.358 42.059 -0.674 0.000 0.899 173 L HN 0.237 nan 8.230 nan 0.000 0.433 174 K N 0.031 120.330 120.400 -0.168 0.000 2.002 174 K HA -0.119 4.202 4.320 0.001 0.000 0.209 174 K C 2.170 178.836 176.600 0.110 0.000 1.048 174 K CA 1.513 57.881 56.287 0.136 0.000 0.930 174 K CB -0.493 32.079 32.500 0.119 0.000 0.714 174 K HN 0.259 nan 8.250 nan 0.000 0.438 175 A N 0.257 123.111 122.820 0.055 0.000 1.940 175 A HA -0.182 4.139 4.320 0.001 0.000 0.219 175 A C 2.067 179.569 177.584 -0.136 0.000 1.176 175 A CA 1.395 53.470 52.037 0.064 0.000 0.631 175 A CB -0.716 18.392 19.000 0.179 0.000 0.814 175 A HN 0.373 nan 8.150 nan 0.000 0.446 176 F N -0.391 119.210 119.950 -0.583 0.000 2.113 176 F HA -0.084 4.444 4.527 0.001 0.000 0.297 176 F C 1.825 177.361 175.800 -0.440 0.000 1.103 176 F CA 1.118 58.409 58.000 -1.182 0.000 1.248 176 F CB -0.908 37.600 39.000 -0.819 0.000 0.999 176 F HN 0.301 nan 8.300 nan 0.000 0.475 177 F N 1.665 121.399 119.950 -0.360 0.000 2.216 177 F HA -0.107 4.421 4.527 0.001 0.000 0.300 177 F C 2.232 177.888 175.800 -0.240 0.000 1.085 177 F CA 1.604 59.409 58.000 -0.324 0.000 1.326 177 F CB -0.586 38.367 39.000 -0.078 0.000 1.027 177 F HN -0.012 nan 8.300 nan 0.000 0.497 178 E N -0.797 119.252 120.200 -0.252 0.000 2.072 178 E HA -0.282 4.069 4.350 0.001 0.000 0.191 178 E C 2.085 178.580 176.600 -0.175 0.000 0.985 178 E CA 1.473 57.705 56.400 -0.280 0.000 0.801 178 E CB -1.136 28.502 29.700 -0.104 0.000 0.750 178 E HN 0.694 nan 8.360 nan 0.000 0.452 179 W N 1.601 122.756 121.300 -0.241 0.000 2.363 179 W HA -0.116 4.545 4.660 0.001 0.000 0.296 179 W C 1.966 178.356 176.519 -0.214 0.000 1.212 179 W CA 1.041 58.304 57.345 -0.136 0.000 1.260 179 W CB -0.227 29.272 29.460 0.065 0.000 1.131 179 W HN -0.033 nan 8.180 nan 0.000 0.530 180 L N 1.328 122.538 121.223 -0.022 0.000 2.046 180 L HA -0.256 4.084 4.340 0.001 0.000 0.208 180 L C 2.743 179.403 176.870 -0.350 0.000 1.077 180 L CA 2.176 56.913 54.840 -0.172 0.000 0.747 180 L CB -0.919 41.023 42.059 -0.196 0.000 0.896 180 L HN 0.061 nan 8.230 nan 0.000 0.432 181 K N -0.669 119.482 120.400 -0.415 0.000 2.283 181 K HA -0.074 4.247 4.320 0.001 0.000 0.202 181 K C 1.567 177.956 176.600 -0.352 0.000 1.048 181 K CA 1.196 57.247 56.287 -0.394 0.000 0.948 181 K CB -0.223 31.957 32.500 -0.533 0.000 0.742 181 K HN 0.154 nan 8.250 nan 0.000 0.458 182 V N 1.636 121.305 119.914 -0.409 0.000 3.235 182 V HA -0.015 4.106 4.120 0.001 0.000 0.259 182 V C 0.993 176.806 176.094 -0.468 0.000 1.133 182 V CA 0.871 62.941 62.300 -0.384 0.000 1.128 182 V CB -0.326 31.288 31.823 -0.348 0.000 0.757 182 V HN 0.439 nan 8.190 nan 0.000 0.469 183 N N -0.588 117.720 118.700 -0.653 0.000 2.159 183 N HA 0.346 5.086 4.740 0.001 0.000 0.217 183 N C 0.008 175.263 175.510 -0.424 0.000 1.223 183 N CA 0.152 52.784 53.050 -0.696 0.000 0.896 183 N CB 1.756 39.388 38.487 -1.424 0.000 1.064 183 N HN 0.327 nan 8.380 nan 0.000 0.518 184 L N 0.000 121.038 121.223 -0.308 0.000 2.949 184 L HA 0.000 4.341 4.340 0.001 0.000 0.249 184 L CA 0.000 54.754 54.840 -0.143 0.000 0.813 184 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502