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 1h48_1_E DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.649 176.600 0.081 0.000 1.382 0 E CA 0.000 56.438 56.400 0.063 0.000 0.976 0 E CB 0.000 29.740 29.700 0.067 0.000 0.812 1 M N 0.927 120.565 119.600 0.064 0.000 2.619 1 M HA 0.695 5.175 4.480 0.000 0.000 0.297 1 M C -0.814 175.503 176.300 0.028 0.000 1.229 1 M CA -0.918 54.415 55.300 0.054 0.000 0.860 1 M CB 2.358 34.983 32.600 0.043 0.000 1.741 1 M HN 0.588 nan 8.290 nan 0.000 0.462 2 R N 0.948 121.443 120.500 -0.008 0.000 2.621 2 R HA 0.710 5.050 4.340 0.000 0.000 0.284 2 R C -1.460 174.810 176.300 -0.050 0.000 0.998 2 R CA -0.700 55.371 56.100 -0.047 0.000 0.895 2 R CB 3.370 33.590 30.300 -0.133 0.000 1.195 2 R HN 0.809 nan 8.270 nan 0.000 0.450 3 I N 1.006 121.559 120.570 -0.029 0.000 2.498 3 I HA 0.672 4.842 4.170 0.000 0.000 0.301 3 I C -0.353 175.761 176.117 -0.006 0.000 0.984 3 I CA -0.199 61.095 61.300 -0.009 0.000 1.204 3 I CB 1.696 39.700 38.000 0.007 0.000 1.362 3 I HN 0.769 nan 8.210 nan 0.000 0.471 4 G N 4.886 113.696 108.800 0.016 0.000 2.659 4 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 4 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 4 G C -2.079 172.878 174.900 0.096 0.000 1.369 4 G CA -0.330 44.793 45.100 0.038 0.000 0.937 4 G HN 0.714 nan 8.290 nan 0.000 0.485 5 H N -0.213 118.861 119.070 0.008 0.000 2.717 5 H HA 0.727 5.284 4.556 0.000 0.000 0.366 5 H C -0.800 174.555 175.328 0.045 0.000 1.132 5 H CA -0.363 55.700 56.048 0.026 0.000 1.180 5 H CB 2.208 31.983 29.762 0.022 0.000 1.678 5 H HN 0.886 nan 8.280 nan 0.000 0.537 6 G N 2.931 111.356 108.800 -0.626 0.000 2.638 6 G HA2 0.471 4.431 3.960 0.000 0.000 0.302 6 G HA3 0.471 4.431 3.960 0.000 0.000 0.302 6 G C -2.302 172.398 174.900 -0.333 0.000 1.365 6 G CA -0.588 44.319 45.100 -0.322 0.000 0.987 6 G HN 0.409 nan 8.290 nan 0.000 0.495 7 F N 1.422 121.238 119.950 -0.223 0.000 2.581 7 F HA 0.693 5.221 4.527 0.000 0.000 0.311 7 F C -1.730 174.037 175.800 -0.055 0.000 1.113 7 F CA -0.771 57.162 58.000 -0.112 0.000 0.935 7 F CB 2.716 41.727 39.000 0.018 0.000 1.232 7 F HN 0.508 nan 8.300 nan 0.000 0.445 8 D N 3.358 123.221 120.400 -0.895 0.000 2.655 8 D HA 0.700 5.340 4.640 0.000 0.000 0.229 8 D C -1.894 173.959 176.300 -0.745 0.000 1.229 8 D CA -0.186 53.437 54.000 -0.627 0.000 0.807 8 D CB 2.830 43.456 40.800 -0.289 0.000 1.514 8 D HN 0.391 nan 8.370 nan 0.000 0.444 9 V N 2.979 122.559 119.914 -0.558 0.000 2.808 9 V HA 0.476 4.596 4.120 0.000 0.000 0.308 9 V C -1.069 174.688 176.094 -0.562 0.000 1.099 9 V CA -0.702 61.349 62.300 -0.415 0.000 0.920 9 V CB 2.227 33.917 31.823 -0.222 0.000 1.014 9 V HN 0.606 nan 8.190 nan 0.000 0.425 10 H N 2.009 120.982 119.070 -0.162 0.000 2.717 10 H HA 0.736 5.292 4.556 0.000 0.000 0.366 10 H C 0.057 175.249 175.328 -0.227 0.000 1.132 10 H CA -0.233 55.719 56.048 -0.161 0.000 1.180 10 H CB 2.292 31.964 29.762 -0.150 0.000 1.678 10 H HN 0.841 nan 8.280 nan 0.000 0.537 11 A N 2.625 125.424 122.820 -0.034 0.000 2.351 11 A HA 0.406 4.726 4.320 0.000 0.000 0.257 11 A C -0.502 177.033 177.584 -0.082 0.000 1.087 11 A CA -0.322 51.660 52.037 -0.093 0.000 0.798 11 A CB 0.001 18.991 19.000 -0.018 0.000 1.033 11 A HN 0.420 nan 8.150 nan 0.000 0.488 12 F N 0.578 120.592 119.950 0.105 0.000 2.471 12 F HA 0.498 5.025 4.527 0.000 0.000 0.353 12 F C 1.176 177.023 175.800 0.080 0.000 1.113 12 F CA 0.935 59.001 58.000 0.111 0.000 1.262 12 F CB 1.015 40.112 39.000 0.161 0.000 1.146 12 F HN 0.733 nan 8.300 nan 0.000 0.578 13 G N 0.386 109.359 108.800 0.289 0.000 2.667 13 G HA2 0.548 4.508 3.960 0.000 0.000 0.294 13 G HA3 0.548 4.508 3.960 0.000 0.000 0.294 13 G C -0.342 174.627 174.900 0.116 0.000 1.467 13 G CA 0.084 45.280 45.100 0.160 0.000 0.852 13 G HN 1.129 nan 8.290 nan 0.000 0.521 14 G N 0.255 109.097 108.800 0.072 0.000 2.550 14 G HA2 -0.065 3.896 3.960 0.000 0.000 0.277 14 G HA3 -0.065 3.896 3.960 0.000 0.000 0.277 14 G C 0.157 175.077 174.900 0.035 0.000 1.190 14 G CA 0.870 45.996 45.100 0.043 0.000 0.971 14 G HN 1.194 nan 8.290 nan 0.000 0.559 15 E N 0.157 120.374 120.200 0.029 0.000 2.195 15 E HA 0.558 4.908 4.350 0.000 0.000 0.271 15 E C 0.973 177.593 176.600 0.035 0.000 0.923 15 E CA -0.090 56.319 56.400 0.015 0.000 0.790 15 E CB 0.960 30.663 29.700 0.004 0.000 1.155 15 E HN 1.020 nan 8.360 nan 0.000 0.402 16 G N 3.463 112.282 108.800 0.031 0.000 2.732 16 G HA2 0.167 4.127 3.960 0.000 0.000 0.244 16 G HA3 0.167 4.127 3.960 0.000 0.000 0.244 16 G C -2.068 172.853 174.900 0.034 0.000 1.226 16 G CA -0.713 44.421 45.100 0.057 0.000 0.860 16 G HN 0.487 nan 8.290 nan 0.000 0.583 17 P HA 0.423 nan 4.420 nan 0.000 0.297 17 P C -0.009 177.329 177.300 0.062 0.000 1.307 17 P CA -0.584 62.549 63.100 0.055 0.000 0.773 17 P CB 0.928 32.643 31.700 0.024 0.000 1.265 18 I N -2.698 117.907 120.570 0.060 0.000 2.607 18 I HA 0.595 4.765 4.170 0.000 0.000 0.305 18 I C -0.593 175.515 176.117 -0.016 0.000 0.995 18 I CA -1.370 59.953 61.300 0.039 0.000 1.148 18 I CB 1.252 39.294 38.000 0.071 0.000 1.323 18 I HN 0.029 nan 8.210 nan 0.000 0.461 19 I N 5.651 126.203 120.570 -0.031 0.000 2.389 19 I HA 0.438 4.608 4.170 0.000 0.000 0.288 19 I C -0.566 175.519 176.117 -0.052 0.000 0.999 19 I CA -0.333 60.943 61.300 -0.040 0.000 1.129 19 I CB 1.577 39.556 38.000 -0.035 0.000 1.288 19 I HN 0.371 nan 8.210 nan 0.000 0.444 20 I N 5.184 125.727 120.570 -0.045 0.000 2.447 20 I HA 0.352 4.522 4.170 0.000 0.000 0.287 20 I C 0.977 177.092 176.117 -0.003 0.000 1.023 20 I CA -0.565 60.710 61.300 -0.042 0.000 1.083 20 I CB 1.169 39.139 38.000 -0.052 0.000 1.245 20 I HN 0.851 nan 8.210 nan 0.000 0.434 21 G N 4.624 113.427 108.800 0.004 0.000 2.283 21 G HA2 -0.133 3.828 3.960 0.000 0.000 0.280 21 G HA3 -0.133 3.828 3.960 0.000 0.000 0.280 21 G C 1.085 176.065 174.900 0.134 0.000 1.029 21 G CA 0.892 46.022 45.100 0.049 0.000 0.840 21 G HN 1.668 nan 8.290 nan 0.000 0.505 22 G N -3.244 105.613 108.800 0.096 0.000 2.234 22 G HA2 -0.096 3.864 3.960 0.000 0.000 0.260 22 G HA3 -0.096 3.864 3.960 0.000 0.000 0.260 22 G C 0.498 175.527 174.900 0.215 0.000 0.987 22 G CA 0.649 45.820 45.100 0.119 0.000 0.625 22 G HN 1.679 nan 8.290 nan 0.000 0.532 23 V N 1.196 121.226 119.914 0.193 0.000 2.481 23 V HA 0.527 4.647 4.120 0.000 0.000 0.286 23 V C 0.976 177.075 176.094 0.010 0.000 1.042 23 V CA -0.691 61.698 62.300 0.148 0.000 0.928 23 V CB 1.539 33.413 31.823 0.084 0.000 0.986 23 V HN 0.357 nan 8.190 nan 0.000 0.462 24 R N 4.089 124.594 120.500 0.007 0.000 2.298 24 R HA 0.577 4.917 4.340 0.000 0.000 0.310 24 R C -0.862 175.350 176.300 -0.147 0.000 1.068 24 R CA -0.071 56.004 56.100 -0.042 0.000 0.957 24 R CB 0.580 30.881 30.300 0.002 0.000 1.003 24 R HN 0.620 nan 8.270 nan 0.000 0.454 25 I N 5.903 126.370 120.570 -0.171 0.000 2.439 25 I HA 0.283 4.453 4.170 0.000 0.000 0.285 25 I C -2.079 174.008 176.117 -0.049 0.000 1.021 25 I CA -2.637 58.510 61.300 -0.255 0.000 1.091 25 I CB 2.127 39.891 38.000 -0.393 0.000 1.242 25 I HN 0.368 nan 8.210 nan 0.000 0.439 26 P HA -0.025 nan 4.420 nan 0.000 0.260 26 P C -1.389 176.011 177.300 0.167 0.000 1.185 26 P CA 0.544 63.688 63.100 0.072 0.000 0.763 26 P CB 0.356 32.097 31.700 0.068 0.000 0.776 27 Y N 1.678 121.956 120.300 -0.036 0.000 2.544 27 Y HA 0.119 4.669 4.550 0.000 0.000 0.342 27 Y C 1.382 177.237 175.900 -0.074 0.000 1.062 27 Y CA -1.120 56.942 58.100 -0.064 0.000 1.023 27 Y CB 1.844 40.257 38.460 -0.078 0.000 1.308 27 Y HN 0.423 nan 8.280 nan 0.000 0.457 28 E N 1.394 121.187 120.200 -0.679 0.000 2.510 28 E HA -0.028 4.322 4.350 0.000 0.000 0.202 28 E C -0.482 175.890 176.600 -0.379 0.000 1.072 28 E CA 0.866 56.965 56.400 -0.502 0.000 0.883 28 E CB 0.335 29.701 29.700 -0.557 0.000 0.818 28 E HN 0.331 nan 8.360 nan 0.000 0.548 29 K N -0.388 119.819 120.400 -0.322 0.000 2.551 29 K HA 0.463 4.783 4.320 0.000 0.000 0.269 29 K C -0.503 176.217 176.600 0.201 0.000 0.949 29 K CA -0.513 55.750 56.287 -0.040 0.000 0.849 29 K CB 2.300 34.753 32.500 -0.079 0.000 1.411 29 K HN 0.075 nan 8.250 nan 0.000 0.432 30 G N 0.851 109.767 108.800 0.193 0.000 2.642 30 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 30 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 30 G C -1.058 174.015 174.900 0.288 0.000 1.345 30 G CA -0.776 44.448 45.100 0.208 0.000 1.043 30 G HN 0.356 nan 8.290 nan 0.000 0.528 31 L N 0.694 122.006 121.223 0.150 0.000 2.298 31 L HA 0.347 4.687 4.340 0.000 0.000 0.284 31 L C 0.041 176.899 176.870 -0.020 0.000 1.013 31 L CA -0.538 54.341 54.840 0.064 0.000 0.824 31 L CB 1.555 43.587 42.059 -0.045 0.000 1.221 31 L HN 0.265 nan 8.230 nan 0.000 0.418 32 L N 4.129 125.363 121.223 0.018 0.000 2.578 32 L HA 0.238 4.578 4.340 0.000 0.000 0.279 32 L C 0.436 177.259 176.870 -0.078 0.000 1.227 32 L CA 0.447 55.288 54.840 0.002 0.000 0.900 32 L CB 0.153 42.240 42.059 0.046 0.000 1.144 32 L HN 0.837 nan 8.230 nan 0.000 0.496 33 A N 1.729 124.510 122.820 -0.065 0.000 2.585 33 A HA 0.188 4.508 4.320 0.000 0.000 0.299 33 A C 0.240 177.849 177.584 0.042 0.000 1.047 33 A CA -0.647 51.334 52.037 -0.092 0.000 0.723 33 A CB 0.425 19.187 19.000 -0.396 0.000 1.275 33 A HN 0.818 nan 8.150 nan 0.000 0.408 34 H N 1.170 120.254 119.070 0.023 0.000 2.267 34 H HA -0.123 4.433 4.556 0.000 0.000 0.297 34 H C 1.818 177.173 175.328 0.044 0.000 1.080 34 H CA 2.709 58.786 56.048 0.049 0.000 1.278 34 H CB 0.270 30.081 29.762 0.083 0.000 1.365 34 H HN 0.898 nan 8.280 nan 0.000 0.489 35 S N 0.470 116.254 115.700 0.140 0.000 2.546 35 S HA -0.069 4.401 4.470 0.000 0.000 0.265 35 S C 1.389 175.992 174.600 0.005 0.000 1.190 35 S CA -0.016 58.230 58.200 0.076 0.000 1.014 35 S CB 0.439 63.731 63.200 0.154 0.000 1.087 35 S HN 0.511 nan 8.310 nan 0.000 0.525 36 D N -0.870 119.533 120.400 0.005 0.000 2.310 36 D HA 0.096 4.736 4.640 0.000 0.000 0.212 36 D C 1.345 177.583 176.300 -0.103 0.000 0.965 36 D CA 1.095 55.072 54.000 -0.039 0.000 0.879 36 D CB -1.123 39.661 40.800 -0.027 0.000 0.921 36 D HN 1.355 nan 8.370 nan 0.000 0.510 37 G N 0.469 109.172 108.800 -0.162 0.000 2.132 37 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 37 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 37 G C -0.168 174.510 174.900 -0.370 0.000 1.000 37 G CA 0.082 44.926 45.100 -0.427 0.000 0.693 37 G HN 0.484 nan 8.290 nan 0.000 0.515 38 D N 1.274 121.473 120.400 -0.335 0.000 2.541 38 D HA 0.307 4.947 4.640 0.000 0.000 0.231 38 D C 2.123 178.176 176.300 -0.410 0.000 1.163 38 D CA 0.430 54.270 54.000 -0.267 0.000 1.077 38 D CB 0.159 40.880 40.800 -0.131 0.000 1.110 38 D HN 0.210 nan 8.370 nan 0.000 0.499 39 V N 3.255 123.019 119.914 -0.251 0.000 2.252 39 V HA -0.383 3.737 4.120 0.000 0.000 0.255 39 V C 2.614 178.605 176.094 -0.172 0.000 1.071 39 V CA 2.332 64.516 62.300 -0.193 0.000 1.050 39 V CB -1.162 30.589 31.823 -0.121 0.000 0.654 39 V HN 0.573 nan 8.190 nan 0.000 0.448 40 A N -0.461 122.285 122.820 -0.122 0.000 1.972 40 A HA -0.095 4.225 4.320 0.000 0.000 0.219 40 A C 2.232 179.793 177.584 -0.039 0.000 1.169 40 A CA 1.998 53.989 52.037 -0.076 0.000 0.635 40 A CB -0.472 18.496 19.000 -0.052 0.000 0.810 40 A HN 0.554 nan 8.150 nan 0.000 0.446 41 L N -2.027 119.182 121.223 -0.022 0.000 2.209 41 L HA -0.045 4.295 4.340 0.000 0.000 0.207 41 L C 2.415 179.374 176.870 0.148 0.000 1.094 41 L CA 0.711 55.581 54.840 0.049 0.000 0.790 41 L CB -0.664 41.431 42.059 0.059 0.000 0.932 41 L HN 0.536 nan 8.230 nan 0.000 0.447 42 H N -0.111 118.961 119.070 0.002 0.000 2.290 42 H HA -0.176 4.380 4.556 0.000 0.000 0.298 42 H C 2.359 177.660 175.328 -0.044 0.000 1.087 42 H CA 0.957 57.005 56.048 -0.001 0.000 1.291 42 H CB 0.111 29.877 29.762 0.006 0.000 1.369 42 H HN 0.384 nan 8.280 nan 0.000 0.492 43 A N 1.220 124.070 122.820 0.050 0.000 1.908 43 A HA -0.182 4.139 4.320 0.000 0.000 0.218 43 A C 2.345 179.903 177.584 -0.042 0.000 1.181 43 A CA 1.539 53.547 52.037 -0.049 0.000 0.627 43 A CB -0.660 18.268 19.000 -0.120 0.000 0.818 43 A HN 0.315 nan 8.150 nan 0.000 0.445 44 L N -0.417 120.794 121.223 -0.020 0.000 2.093 44 L HA -0.078 4.262 4.340 0.000 0.000 0.208 44 L C 2.383 179.250 176.870 -0.006 0.000 1.085 44 L CA 2.762 57.587 54.840 -0.025 0.000 0.755 44 L CB -1.121 40.922 42.059 -0.027 0.000 0.904 44 L HN 0.349 nan 8.230 nan 0.000 0.435 45 T N -0.487 114.084 114.554 0.028 0.000 2.737 45 T HA -0.155 4.195 4.350 0.000 0.000 0.265 45 T C 1.492 176.205 174.700 0.021 0.000 1.038 45 T CA 1.531 63.659 62.100 0.047 0.000 1.144 45 T CB -0.320 68.595 68.868 0.079 0.000 0.866 45 T HN 0.353 nan 8.240 nan 0.000 0.434 46 D N 1.198 121.598 120.400 0.000 0.000 2.123 46 D HA -0.052 4.588 4.640 0.000 0.000 0.196 46 D C 2.281 178.574 176.300 -0.013 0.000 0.992 46 D CA 1.304 55.295 54.000 -0.015 0.000 0.833 46 D CB -0.460 40.328 40.800 -0.020 0.000 0.954 46 D HN 0.391 nan 8.370 nan 0.000 0.455 47 A N 0.118 122.921 122.820 -0.028 0.000 1.902 47 A HA -0.113 4.207 4.320 0.000 0.000 0.217 47 A C 2.372 179.957 177.584 0.000 0.000 1.181 47 A CA 0.945 52.968 52.037 -0.024 0.000 0.623 47 A CB -0.679 18.291 19.000 -0.050 0.000 0.818 47 A HN 0.231 nan 8.150 nan 0.000 0.443 48 L N -0.841 120.391 121.223 0.016 0.000 2.072 48 L HA -0.116 4.224 4.340 0.000 0.000 0.205 48 L C 2.516 179.417 176.870 0.053 0.000 1.079 48 L CA 0.902 55.776 54.840 0.058 0.000 0.752 48 L CB -0.469 41.659 42.059 0.115 0.000 0.906 48 L HN 0.346 nan 8.230 nan 0.000 0.436 49 L N -0.599 120.648 121.223 0.041 0.000 2.093 49 L HA -0.103 4.237 4.340 0.000 0.000 0.208 49 L C 2.675 179.542 176.870 -0.005 0.000 1.085 49 L CA 1.245 56.096 54.840 0.017 0.000 0.755 49 L CB -1.133 40.918 42.059 -0.013 0.000 0.904 49 L HN 0.307 nan 8.230 nan 0.000 0.435 50 G N -0.224 108.574 108.800 -0.004 0.000 2.440 50 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 50 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 50 G C 1.768 176.654 174.900 -0.022 0.000 1.154 50 G CA 0.842 45.941 45.100 -0.001 0.000 0.767 50 G HN 0.465 nan 8.290 nan 0.000 0.552 51 A N 0.869 123.662 122.820 -0.045 0.000 1.930 51 A HA 0.359 4.679 4.320 0.000 0.000 0.217 51 A C 2.623 180.076 177.584 -0.218 0.000 1.175 51 A CA 2.043 54.014 52.037 -0.109 0.000 0.627 51 A CB -0.481 18.450 19.000 -0.116 0.000 0.815 51 A HN 0.813 nan 8.150 nan 0.000 0.443 52 A N -1.810 120.891 122.820 -0.198 0.000 2.218 52 A HA 0.494 4.814 4.320 0.000 0.000 0.209 52 A C 1.377 178.974 177.584 0.021 0.000 1.168 52 A CA 1.106 53.033 52.037 -0.185 0.000 0.804 52 A CB -0.819 18.170 19.000 -0.018 0.000 0.834 52 A HN 2.044 nan 8.150 nan 0.000 0.482 53 A N -1.439 121.378 122.820 -0.006 0.000 2.914 53 A HA -0.132 4.188 4.320 0.000 0.000 0.280 53 A C 0.444 178.039 177.584 0.018 0.000 1.447 53 A CA 1.019 53.065 52.037 0.016 0.000 0.759 53 A CB -2.291 16.729 19.000 0.034 0.000 1.034 53 A HN 0.657 nan 8.150 nan 0.000 0.529 54 L N -0.812 120.414 121.223 0.005 0.000 3.017 54 L HA 0.495 4.835 4.340 0.000 0.000 0.255 54 L C 1.575 178.420 176.870 -0.041 0.000 1.247 54 L CA 0.425 55.259 54.840 -0.010 0.000 1.038 54 L CB -0.137 41.921 42.059 -0.002 0.000 1.380 54 L HN 1.543 nan 8.230 nan 0.000 0.548 55 G N 1.712 110.492 108.800 -0.033 0.000 2.514 55 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 55 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 55 G C -0.630 174.238 174.900 -0.053 0.000 1.150 55 G CA 0.252 45.325 45.100 -0.044 0.000 0.959 55 G HN 0.525 nan 8.290 nan 0.000 0.556 56 D N -1.634 118.717 120.400 -0.082 0.000 2.579 56 D HA 0.622 5.262 4.640 0.000 0.000 0.257 56 D C 1.213 177.412 176.300 -0.169 0.000 1.176 56 D CA -0.245 53.699 54.000 -0.093 0.000 0.914 56 D CB 0.870 41.635 40.800 -0.059 0.000 1.431 56 D HN 0.720 nan 8.370 nan 0.000 0.454 57 I N 0.138 120.604 120.570 -0.172 0.000 2.335 57 I HA -0.123 4.047 4.170 0.000 0.000 0.251 57 I C 1.832 177.787 176.117 -0.268 0.000 1.129 57 I CA 1.836 62.983 61.300 -0.254 0.000 1.402 57 I CB -0.124 37.781 38.000 -0.158 0.000 1.069 57 I HN 0.666 nan 8.210 nan 0.000 0.424 58 G N -0.026 108.670 108.800 -0.174 0.000 2.650 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 58 G C 1.681 176.504 174.900 -0.129 0.000 1.136 58 G CA 0.176 45.195 45.100 -0.134 0.000 0.789 58 G HN 0.293 nan 8.290 nan 0.000 0.536 59 K N -0.285 120.021 120.400 -0.156 0.000 2.166 59 K HA 0.165 4.485 4.320 0.000 0.000 0.201 59 K C 2.192 178.675 176.600 -0.195 0.000 1.052 59 K CA 0.154 56.360 56.287 -0.135 0.000 0.969 59 K CB -0.088 32.345 32.500 -0.111 0.000 0.761 59 K HN 0.217 nan 8.250 nan 0.000 0.459 60 L N 0.439 121.439 121.223 -0.372 0.000 2.072 60 L HA -0.020 4.320 4.340 0.000 0.000 0.205 60 L C 0.228 176.715 176.870 -0.639 0.000 1.079 60 L CA 1.359 55.824 54.840 -0.624 0.000 0.752 60 L CB 0.023 41.435 42.059 -1.079 0.000 0.906 60 L HN 0.029 nan 8.230 nan 0.000 0.436 61 F N -0.471 119.297 119.950 -0.305 0.000 2.564 61 F HA 0.422 4.949 4.527 0.000 0.000 0.361 61 F C -2.222 173.372 175.800 -0.343 0.000 1.161 61 F CA -3.539 54.064 58.000 -0.661 0.000 1.198 61 F CB -0.529 37.736 39.000 -1.226 0.000 1.424 61 F HN -0.169 nan 8.300 nan 0.000 0.517 62 P HA 0.069 nan 4.420 nan 0.000 0.268 62 P C 0.527 177.855 177.300 0.046 0.000 1.205 62 P CA -0.017 63.109 63.100 0.043 0.000 0.771 62 P CB 0.839 32.587 31.700 0.080 0.000 0.858 63 D N 0.182 120.492 120.400 -0.151 0.000 2.352 63 D HA -0.056 4.584 4.640 0.000 0.000 0.236 63 D C 0.673 176.659 176.300 -0.524 0.000 1.148 63 D CA 0.247 53.880 54.000 -0.610 0.000 0.844 63 D CB -0.861 39.560 40.800 -0.632 0.000 0.933 63 D HN 0.341 nan 8.370 nan 0.000 0.507 64 T N -4.582 109.900 114.554 -0.121 0.000 2.990 64 T HA 0.016 4.366 4.350 0.000 0.000 0.250 64 T C 0.609 175.365 174.700 0.094 0.000 1.041 64 T CA -0.411 61.688 62.100 -0.002 0.000 1.010 64 T CB 0.233 69.106 68.868 0.008 0.000 1.003 64 T HN 0.027 nan 8.240 nan 0.000 0.499 65 D N 3.035 123.534 120.400 0.166 0.000 2.317 65 D HA 0.177 4.817 4.640 0.000 0.000 0.252 65 D C -1.795 174.637 176.300 0.220 0.000 1.174 65 D CA -1.791 52.318 54.000 0.181 0.000 0.866 65 D CB 2.022 42.975 40.800 0.255 0.000 1.127 65 D HN 0.047 nan 8.370 nan 0.000 0.467 66 P HA 0.010 nan 4.420 nan 0.000 0.233 66 P C 0.854 178.122 177.300 -0.053 0.000 1.167 66 P CA 0.340 63.477 63.100 0.062 0.000 0.770 66 P CB 0.256 31.966 31.700 0.017 0.000 0.837 67 A N -1.105 121.598 122.820 -0.195 0.000 2.015 67 A HA -0.124 4.196 4.320 0.000 0.000 0.219 67 A C 1.446 178.799 177.584 -0.384 0.000 1.163 67 A CA 1.217 53.032 52.037 -0.371 0.000 0.646 67 A CB -1.472 17.179 19.000 -0.581 0.000 0.806 67 A HN 0.124 nan 8.150 nan 0.000 0.448 68 F N -0.209 119.760 119.950 0.031 0.000 2.776 68 F HA 0.234 4.761 4.527 0.000 0.000 0.300 68 F C 1.030 176.798 175.800 -0.053 0.000 1.116 68 F CA -0.255 57.749 58.000 0.006 0.000 1.375 68 F CB -0.069 38.982 39.000 0.085 0.000 1.109 68 F HN -0.044 nan 8.300 nan 0.000 0.585 69 K N 0.946 121.315 120.400 -0.052 0.000 2.473 69 K HA 0.096 4.416 4.320 0.000 0.000 0.277 69 K C 1.273 177.801 176.600 -0.120 0.000 1.052 69 K CA 1.051 57.169 56.287 -0.281 0.000 1.114 69 K CB -0.161 32.150 32.500 -0.315 0.000 0.869 69 K HN 0.495 nan 8.250 nan 0.000 0.481 70 G N 2.206 110.946 108.800 -0.100 0.000 2.166 70 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 70 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 70 G C 0.204 175.092 174.900 -0.021 0.000 0.986 70 G CA 0.371 45.440 45.100 -0.053 0.000 0.683 70 G HN 0.905 nan 8.290 nan 0.000 0.527 71 A N -0.099 122.728 122.820 0.011 0.000 2.498 71 A HA 0.457 4.777 4.320 0.000 0.000 0.239 71 A C 0.579 178.166 177.584 0.004 0.000 1.068 71 A CA 0.597 52.644 52.037 0.016 0.000 0.766 71 A CB 0.306 19.341 19.000 0.057 0.000 1.003 71 A HN 0.486 nan 8.150 nan 0.000 0.497 72 D N 1.778 122.168 120.400 -0.015 0.000 2.401 72 D HA 0.149 4.789 4.640 0.000 0.000 0.254 72 D C 1.027 177.320 176.300 -0.012 0.000 1.192 72 D CA 0.581 54.568 54.000 -0.023 0.000 0.885 72 D CB 0.711 41.485 40.800 -0.043 0.000 1.147 72 D HN 0.322 nan 8.370 nan 0.000 0.478 73 S N 3.545 119.257 115.700 0.020 0.000 2.453 73 S HA -0.053 4.417 4.470 0.000 0.000 0.231 73 S C 1.815 176.438 174.600 0.038 0.000 1.005 73 S CA 0.285 58.526 58.200 0.070 0.000 0.949 73 S CB 0.098 63.392 63.200 0.156 0.000 0.774 73 S HN 0.501 nan 8.310 nan 0.000 0.510 74 R N 0.906 121.403 120.500 -0.006 0.000 2.127 74 R HA -0.085 4.255 4.340 0.000 0.000 0.238 74 R C 2.200 178.492 176.300 -0.014 0.000 1.134 74 R CA 1.218 57.302 56.100 -0.027 0.000 0.975 74 R CB -0.100 30.144 30.300 -0.092 0.000 0.865 74 R HN 0.477 nan 8.270 nan 0.000 0.447 75 E N 0.356 120.542 120.200 -0.024 0.000 2.051 75 E HA -0.049 4.301 4.350 0.000 0.000 0.189 75 E C 1.979 178.561 176.600 -0.029 0.000 0.979 75 E CA 0.478 56.864 56.400 -0.024 0.000 0.803 75 E CB 0.113 29.787 29.700 -0.042 0.000 0.761 75 E HN 0.194 nan 8.360 nan 0.000 0.451 76 L N 0.884 122.056 121.223 -0.085 0.000 2.129 76 L HA -0.215 4.125 4.340 0.000 0.000 0.212 76 L C 2.558 179.506 176.870 0.130 0.000 1.087 76 L CA 0.619 55.375 54.840 -0.139 0.000 0.757 76 L CB -0.447 41.503 42.059 -0.182 0.000 0.896 76 L HN 0.264 nan 8.230 nan 0.000 0.434 77 L N -0.228 121.060 121.223 0.109 0.000 2.049 77 L HA -0.125 4.215 4.340 0.000 0.000 0.203 77 L C 2.756 179.734 176.870 0.181 0.000 1.074 77 L CA 1.443 56.366 54.840 0.138 0.000 0.749 77 L CB -0.387 41.717 42.059 0.075 0.000 0.907 77 L HN -0.010 nan 8.230 nan 0.000 0.439 78 R N -0.545 120.039 120.500 0.140 0.000 2.117 78 R HA -0.248 4.092 4.340 0.000 0.000 0.243 78 R C 2.247 178.681 176.300 0.224 0.000 1.143 78 R CA 1.742 57.954 56.100 0.187 0.000 0.968 78 R CB -0.250 30.116 30.300 0.111 0.000 0.863 78 R HN 0.529 nan 8.270 nan 0.000 0.444 79 E N 0.425 120.735 120.200 0.184 0.000 2.028 79 E HA -0.141 4.209 4.350 0.000 0.000 0.191 79 E C 1.756 178.504 176.600 0.247 0.000 0.988 79 E CA 1.762 58.285 56.400 0.204 0.000 0.799 79 E CB -0.316 29.508 29.700 0.207 0.000 0.755 79 E HN 0.291 nan 8.360 nan 0.000 0.447 80 A N 1.234 124.238 122.820 0.306 0.000 1.917 80 A HA -0.221 4.099 4.320 0.000 0.000 0.219 80 A C 2.310 180.045 177.584 0.252 0.000 1.182 80 A CA 1.668 53.846 52.037 0.235 0.000 0.633 80 A CB -1.579 17.549 19.000 0.214 0.000 0.819 80 A HN 0.739 nan 8.150 nan 0.000 0.448 81 W N 0.280 121.625 121.300 0.075 0.000 2.363 81 W HA -0.160 4.500 4.660 0.000 0.000 0.296 81 W C 2.349 178.905 176.519 0.063 0.000 1.212 81 W CA 1.390 58.772 57.345 0.061 0.000 1.260 81 W CB -0.133 29.358 29.460 0.052 0.000 1.131 81 W HN 0.328 nan 8.180 nan 0.000 0.530 82 R N 0.056 120.562 120.500 0.010 0.000 2.066 82 R HA -0.123 4.217 4.340 0.000 0.000 0.232 82 R C 2.451 178.678 176.300 -0.122 0.000 1.131 82 R CA 1.442 57.469 56.100 -0.120 0.000 0.955 82 R CB -0.445 29.852 30.300 -0.004 0.000 0.851 82 R HN 0.099 nan 8.270 nan 0.000 0.432 83 R N 0.241 120.726 120.500 -0.026 0.000 2.139 83 R HA -0.157 4.183 4.340 0.000 0.000 0.243 83 R C 2.207 178.482 176.300 -0.042 0.000 1.145 83 R CA 1.410 57.498 56.100 -0.019 0.000 0.976 83 R CB -0.372 29.940 30.300 0.020 0.000 0.866 83 R HN 0.279 nan 8.270 nan 0.000 0.449 84 I N 0.641 121.176 120.570 -0.058 0.000 2.286 84 I HA -0.245 3.925 4.170 0.000 0.000 0.245 84 I C 2.522 178.531 176.117 -0.180 0.000 1.104 84 I CA 1.169 62.450 61.300 -0.033 0.000 1.397 84 I CB -0.231 37.794 38.000 0.041 0.000 1.072 84 I HN 0.151 nan 8.210 nan 0.000 0.417 85 Q N 0.676 120.195 119.800 -0.468 0.000 2.124 85 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 85 Q C 2.472 178.316 176.000 -0.260 0.000 0.977 85 Q CA 1.674 57.199 55.803 -0.464 0.000 0.850 85 Q CB -0.325 28.055 28.738 -0.596 0.000 0.901 85 Q HN 0.576 nan 8.270 nan 0.000 0.429 86 A N 1.541 124.242 122.820 -0.199 0.000 2.024 86 A HA -0.167 4.153 4.320 0.000 0.000 0.220 86 A C 1.858 179.354 177.584 -0.147 0.000 1.164 86 A CA 1.187 53.142 52.037 -0.138 0.000 0.643 86 A CB -0.188 18.757 19.000 -0.092 0.000 0.806 86 A HN 0.137 nan 8.150 nan 0.000 0.451 87 K N -1.557 118.742 120.400 -0.169 0.000 2.487 87 K HA 0.152 4.472 4.320 0.000 0.000 0.192 87 K C 0.928 177.262 176.600 -0.443 0.000 1.027 87 K CA 0.600 56.743 56.287 -0.240 0.000 1.054 87 K CB -0.003 32.407 32.500 -0.150 0.000 0.824 87 K HN 0.702 nan 8.250 nan 0.000 0.510 88 G N 1.185 109.766 108.800 -0.365 0.000 2.130 88 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 88 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 88 G C -0.593 174.097 174.900 -0.350 0.000 0.999 88 G CA -0.390 44.505 45.100 -0.340 0.000 0.686 88 G HN 0.164 nan 8.290 nan 0.000 0.515 89 Y N 1.445 121.679 120.300 -0.110 0.000 2.330 89 Y HA 0.629 5.179 4.550 0.000 0.000 0.336 89 Y C 1.160 177.006 175.900 -0.089 0.000 1.036 89 Y CA -0.268 57.791 58.100 -0.068 0.000 1.125 89 Y CB 1.546 39.984 38.460 -0.036 0.000 1.194 89 Y HN 0.323 nan 8.280 nan 0.000 0.469 90 T N 0.307 114.981 114.554 0.199 0.000 2.923 90 T HA 0.611 4.961 4.350 0.000 0.000 0.281 90 T C -0.705 174.217 174.700 0.370 0.000 0.995 90 T CA -0.930 61.316 62.100 0.245 0.000 0.985 90 T CB 1.359 70.328 68.868 0.169 0.000 1.114 90 T HN 0.439 nan 8.240 nan 0.000 0.548 91 L N 1.128 122.608 121.223 0.429 0.000 2.371 91 L HA 0.626 4.966 4.340 0.000 0.000 0.272 91 L C 1.044 178.007 176.870 0.156 0.000 1.124 91 L CA 0.468 55.477 54.840 0.283 0.000 0.816 91 L CB 0.828 42.963 42.059 0.128 0.000 1.129 91 L HN 0.966 nan 8.230 nan 0.000 0.448 92 G N 3.341 112.206 108.800 0.107 0.000 2.682 92 G HA2 0.103 4.063 3.960 0.000 0.000 0.221 92 G HA3 0.103 4.063 3.960 0.000 0.000 0.221 92 G C -0.052 174.877 174.900 0.049 0.000 1.386 92 G CA 0.463 45.608 45.100 0.074 0.000 0.909 92 G HN 0.769 nan 8.290 nan 0.000 0.558 93 N N -1.353 117.363 118.700 0.026 0.000 2.823 93 N HA 0.407 5.148 4.740 0.000 0.000 0.251 93 N C -1.342 174.161 175.510 -0.012 0.000 1.392 93 N CA -0.204 52.849 53.050 0.006 0.000 0.864 93 N CB 2.242 40.738 38.487 0.014 0.000 1.481 93 N HN 0.746 nan 8.380 nan 0.000 0.508 94 V N -2.426 117.472 119.914 -0.027 0.000 2.914 94 V HA 0.756 4.876 4.120 0.000 0.000 0.314 94 V C -1.384 174.698 176.094 -0.020 0.000 1.084 94 V CA -0.633 61.648 62.300 -0.032 0.000 0.963 94 V CB 1.752 33.536 31.823 -0.064 0.000 1.025 94 V HN 0.867 nan 8.190 nan 0.000 0.432 95 D N 1.768 122.160 120.400 -0.013 0.000 2.788 95 D HA 0.649 5.289 4.640 0.000 0.000 0.247 95 D C -1.264 175.031 176.300 -0.008 0.000 1.236 95 D CA -0.132 53.864 54.000 -0.006 0.000 0.898 95 D CB 2.120 42.923 40.800 0.006 0.000 1.401 95 D HN 0.622 nan 8.370 nan 0.000 0.549 96 V N 2.732 122.639 119.914 -0.012 0.000 2.628 96 V HA 0.674 4.794 4.120 0.000 0.000 0.306 96 V C 0.045 176.134 176.094 -0.009 0.000 1.045 96 V CA -0.585 61.705 62.300 -0.017 0.000 0.905 96 V CB 2.158 33.966 31.823 -0.025 0.000 0.997 96 V HN 0.660 nan 8.190 nan 0.000 0.436 97 T N 5.140 119.690 114.554 -0.007 0.000 2.840 97 T HA 0.636 4.986 4.350 0.000 0.000 0.287 97 T C -0.482 174.210 174.700 -0.014 0.000 0.991 97 T CA -0.155 61.945 62.100 -0.000 0.000 0.964 97 T CB 1.027 69.907 68.868 0.021 0.000 0.954 97 T HN 0.381 nan 8.240 nan 0.000 0.438 98 I N 3.762 124.321 120.570 -0.019 0.000 2.336 98 I HA 0.451 4.622 4.170 0.000 0.000 0.292 98 I C -0.370 175.729 176.117 -0.029 0.000 0.991 98 I CA -0.689 60.590 61.300 -0.034 0.000 1.227 98 I CB 1.124 39.106 38.000 -0.031 0.000 1.366 98 I HN 0.506 nan 8.210 nan 0.000 0.466 99 I N 6.551 127.095 120.570 -0.043 0.000 2.359 99 I HA 0.683 4.853 4.170 0.000 0.000 0.284 99 I C -0.108 175.974 176.117 -0.058 0.000 1.018 99 I CA -0.102 61.171 61.300 -0.044 0.000 1.173 99 I CB 1.253 39.229 38.000 -0.040 0.000 1.326 99 I HN 0.653 nan 8.210 nan 0.000 0.462 100 A N 4.380 127.178 122.820 -0.036 0.000 2.513 100 A HA 0.471 4.791 4.320 0.000 0.000 0.296 100 A C 0.021 177.610 177.584 0.008 0.000 1.052 100 A CA -0.482 51.549 52.037 -0.010 0.000 0.714 100 A CB 1.870 20.865 19.000 -0.008 0.000 1.279 100 A HN 0.528 nan 8.150 nan 0.000 0.397 101 Q N 0.876 120.699 119.800 0.040 0.000 2.167 101 Q HA 0.368 4.708 4.340 0.000 0.000 0.202 101 Q C 0.487 176.511 176.000 0.041 0.000 0.970 101 Q CA 2.192 58.021 55.803 0.043 0.000 0.855 101 Q CB 0.110 28.891 28.738 0.071 0.000 0.911 101 Q HN 1.703 nan 8.270 nan 0.000 0.438 102 A N -0.579 122.259 122.820 0.030 0.000 2.599 102 A HA 0.596 4.916 4.320 0.000 0.000 0.294 102 A C -2.826 174.589 177.584 -0.282 0.000 1.055 102 A CA -1.141 50.877 52.037 -0.032 0.000 0.683 102 A CB 0.844 19.893 19.000 0.081 0.000 1.278 102 A HN 0.064 nan 8.150 nan 0.000 0.412 103 P HA 0.362 nan 4.420 nan 0.000 0.279 103 P C -0.747 176.545 177.300 -0.014 0.000 1.276 103 P CA -0.417 62.618 63.100 -0.108 0.000 0.801 103 P CB 0.580 32.250 31.700 -0.049 0.000 1.127 104 K N 0.387 120.817 120.400 0.051 0.000 2.485 104 K HA 0.077 4.398 4.320 0.000 0.000 0.277 104 K C 1.179 177.852 176.600 0.120 0.000 0.990 104 K CA 0.333 56.655 56.287 0.060 0.000 0.994 104 K CB 0.192 32.720 32.500 0.046 0.000 0.906 104 K HN 0.394 nan 8.250 nan 0.000 0.488 105 M N 2.402 122.058 119.600 0.093 0.000 2.393 105 M HA -0.008 4.472 4.480 0.000 0.000 0.270 105 M C 1.608 177.961 176.300 0.089 0.000 1.127 105 M CA 0.371 55.755 55.300 0.141 0.000 1.104 105 M CB -0.507 32.129 32.600 0.059 0.000 1.523 105 M HN 0.586 nan 8.290 nan 0.000 0.546 106 L N 3.180 124.409 121.223 0.010 0.000 2.043 106 L HA -0.066 4.274 4.340 0.000 0.000 0.212 106 L C -0.965 175.844 176.870 -0.102 0.000 1.075 106 L CA 2.280 57.099 54.840 -0.036 0.000 0.752 106 L CB -1.440 40.597 42.059 -0.037 0.000 0.891 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 P HA 0.025 nan 4.420 nan 0.000 0.253 107 P C -0.104 176.857 177.300 -0.566 0.000 1.508 107 P CA 0.933 63.817 63.100 -0.360 0.000 0.883 107 P CB -0.142 31.317 31.700 -0.403 0.000 1.519 108 H N -1.953 117.096 119.070 -0.034 0.000 3.734 108 H HA 0.263 4.819 4.556 0.000 0.000 0.253 108 H C 1.876 177.168 175.328 -0.059 0.000 1.072 108 H CA -0.186 55.837 56.048 -0.042 0.000 1.147 108 H CB 0.104 29.852 29.762 -0.022 0.000 1.495 108 H HN 0.039 nan 8.280 nan 0.000 0.588 109 I N 2.046 122.643 120.570 0.045 0.000 2.151 109 I HA -0.181 3.989 4.170 0.000 0.000 0.243 109 I C -0.661 175.434 176.117 -0.038 0.000 1.080 109 I CA 1.477 62.780 61.300 0.005 0.000 1.339 109 I CB -0.937 37.060 38.000 -0.005 0.000 1.039 109 I HN 0.144 nan 8.210 nan 0.000 0.409 110 P HA -0.210 nan 4.420 nan 0.000 0.216 110 P C 1.486 178.704 177.300 -0.136 0.000 1.150 110 P CA 1.274 64.326 63.100 -0.081 0.000 0.837 110 P CB 0.021 31.675 31.700 -0.078 0.000 0.786 111 Q N -1.148 118.546 119.800 -0.176 0.000 2.172 111 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 111 Q C 2.067 177.796 176.000 -0.452 0.000 0.964 111 Q CA 1.442 57.021 55.803 -0.373 0.000 0.855 111 Q CB -0.892 27.635 28.738 -0.351 0.000 0.918 111 Q HN 0.207 nan 8.270 nan 0.000 0.444 112 M N -0.884 118.615 119.600 -0.168 0.000 2.117 112 M HA -0.158 4.323 4.480 0.000 0.000 0.262 112 M C 2.183 178.466 176.300 -0.029 0.000 1.065 112 M CA 1.523 56.803 55.300 -0.033 0.000 1.114 112 M CB -0.175 32.433 32.600 0.012 0.000 1.361 112 M HN 0.070 nan 8.290 nan 0.000 0.408 113 R N -0.103 120.360 120.500 -0.062 0.000 2.096 113 R HA -0.126 4.214 4.340 0.000 0.000 0.235 113 R C 1.889 178.164 176.300 -0.041 0.000 1.127 113 R CA 1.328 57.403 56.100 -0.043 0.000 0.968 113 R CB -0.154 30.118 30.300 -0.046 0.000 0.861 113 R HN 0.252 nan 8.270 nan 0.000 0.440 114 V N 0.222 120.077 119.914 -0.098 0.000 2.323 114 V HA -0.198 3.922 4.120 0.000 0.000 0.244 114 V C 2.038 178.174 176.094 0.070 0.000 1.041 114 V CA 1.404 63.664 62.300 -0.066 0.000 1.025 114 V CB -0.588 31.142 31.823 -0.154 0.000 0.656 114 V HN 0.154 nan 8.190 nan 0.000 0.451 115 F N 0.324 120.265 119.950 -0.015 0.000 2.069 115 F HA -0.141 4.386 4.527 0.000 0.000 0.298 115 F C 2.257 178.034 175.800 -0.038 0.000 1.113 115 F CA 1.071 59.059 58.000 -0.020 0.000 1.214 115 F CB -1.176 37.815 39.000 -0.015 0.000 0.978 115 F HN 0.075 nan 8.300 nan 0.000 0.474 116 I N 0.013 120.674 120.570 0.151 0.000 2.151 116 I HA -0.349 3.821 4.170 0.000 0.000 0.243 116 I C 2.607 178.704 176.117 -0.033 0.000 1.080 116 I CA 1.526 62.841 61.300 0.025 0.000 1.339 116 I CB -0.789 37.206 38.000 -0.008 0.000 1.039 116 I HN 0.080 nan 8.210 nan 0.000 0.409 117 A N -0.243 122.570 122.820 -0.013 0.000 1.940 117 A HA -0.258 4.062 4.320 0.000 0.000 0.219 117 A C 2.265 179.834 177.584 -0.025 0.000 1.176 117 A CA 1.841 53.857 52.037 -0.034 0.000 0.631 117 A CB -0.596 18.400 19.000 -0.007 0.000 0.814 117 A HN 0.473 nan 8.150 nan 0.000 0.446 118 E N -0.291 119.927 120.200 0.030 0.000 2.007 118 E HA -0.209 4.141 4.350 0.000 0.000 0.194 118 E C 1.469 178.074 176.600 0.008 0.000 0.999 118 E CA 1.270 57.696 56.400 0.042 0.000 0.811 118 E CB -0.183 29.580 29.700 0.105 0.000 0.762 118 E HN 0.495 nan 8.360 nan 0.000 0.450 119 D N 0.026 120.422 120.400 -0.007 0.000 2.271 119 D HA -0.156 4.485 4.640 0.000 0.000 0.207 119 D C 1.452 177.682 176.300 -0.116 0.000 0.983 119 D CA 0.971 54.951 54.000 -0.034 0.000 0.878 119 D CB 0.051 40.826 40.800 -0.042 0.000 0.920 119 D HN 0.211 nan 8.370 nan 0.000 0.479 120 L N -1.482 119.600 121.223 -0.236 0.000 2.766 120 L HA 0.285 4.625 4.340 0.000 0.000 0.242 120 L C 0.942 177.715 176.870 -0.161 0.000 1.136 120 L CA -0.041 54.455 54.840 -0.574 0.000 0.933 120 L CB 0.323 41.918 42.059 -0.774 0.000 1.241 120 L HN -0.028 nan 8.230 nan 0.000 0.522 121 G N 1.954 110.744 108.800 -0.018 0.000 2.367 121 G HA2 -0.268 3.692 3.960 0.000 0.000 0.295 121 G HA3 -0.268 3.692 3.960 0.000 0.000 0.295 121 G C -0.012 174.883 174.900 -0.010 0.000 1.019 121 G CA 0.328 45.455 45.100 0.045 0.000 1.224 121 G HN 0.513 nan 8.290 nan 0.000 0.510 122 C N -1.510 117.740 119.300 -0.083 0.000 3.285 122 C HA 0.845 5.305 4.460 0.000 0.000 0.320 122 C C 0.388 175.279 174.990 -0.165 0.000 1.411 122 C CA -1.857 57.076 59.018 -0.142 0.000 1.429 122 C CB 0.798 28.494 27.740 -0.073 0.000 1.812 122 C HN 0.628 nan 8.230 nan 0.000 0.454 123 H N 0.352 119.432 119.070 0.015 0.000 2.771 123 H HA 0.203 4.759 4.556 0.000 0.000 0.364 123 H C 1.268 176.593 175.328 -0.004 0.000 1.133 123 H CA 0.379 56.432 56.048 0.009 0.000 1.423 123 H CB 0.513 30.282 29.762 0.012 0.000 1.425 123 H HN 0.687 nan 8.280 nan 0.000 0.606 124 M N 0.881 120.555 119.600 0.124 0.000 2.279 124 M HA -0.180 4.300 4.480 0.000 0.000 0.264 124 M C 0.955 177.281 176.300 0.044 0.000 1.062 124 M CA 1.464 56.796 55.300 0.054 0.000 1.099 124 M CB -0.062 32.559 32.600 0.034 0.000 1.394 124 M HN 0.671 nan 8.290 nan 0.000 0.426 125 D N 0.220 120.658 120.400 0.064 0.000 2.378 125 D HA -0.103 4.537 4.640 0.000 0.000 0.227 125 D C 0.466 176.788 176.300 0.035 0.000 1.012 125 D CA 0.845 54.865 54.000 0.034 0.000 0.905 125 D CB 0.082 40.889 40.800 0.012 0.000 0.895 125 D HN 0.280 nan 8.370 nan 0.000 0.532 126 D N -0.739 119.689 120.400 0.047 0.000 2.431 126 D HA 0.112 4.752 4.640 0.000 0.000 0.213 126 D C -0.513 175.786 176.300 -0.001 0.000 1.130 126 D CA 0.059 54.078 54.000 0.030 0.000 0.834 126 D CB 1.201 42.031 40.800 0.049 0.000 0.985 126 D HN -0.007 nan 8.370 nan 0.000 0.504 127 V N 1.299 121.210 119.914 -0.004 0.000 2.483 127 V HA 0.347 4.467 4.120 0.000 0.000 0.297 127 V C -0.487 175.598 176.094 -0.014 0.000 1.027 127 V CA -0.911 61.377 62.300 -0.020 0.000 0.855 127 V CB 1.986 33.792 31.823 -0.029 0.000 0.995 127 V HN -0.095 nan 8.190 nan 0.000 0.424 128 N N 3.078 121.769 118.700 -0.015 0.000 2.284 128 N HA 0.760 5.500 4.740 0.000 0.000 0.300 128 N C -1.466 174.036 175.510 -0.013 0.000 1.047 128 N CA -0.329 52.714 53.050 -0.012 0.000 0.821 128 N CB 2.122 40.605 38.487 -0.007 0.000 1.337 128 N HN 0.397 nan 8.380 nan 0.000 0.482 129 V N 2.806 122.712 119.914 -0.013 0.000 2.577 129 V HA 0.527 4.647 4.120 0.000 0.000 0.303 129 V C -0.810 175.279 176.094 -0.009 0.000 1.042 129 V CA -0.700 61.593 62.300 -0.012 0.000 0.872 129 V CB 1.622 33.438 31.823 -0.012 0.000 0.998 129 V HN 0.720 nan 8.190 nan 0.000 0.423 130 K N 3.161 123.557 120.400 -0.007 0.000 2.444 130 K HA 1.001 5.321 4.320 0.000 0.000 0.252 130 K C -0.758 175.839 176.600 -0.005 0.000 0.993 130 K CA -0.765 55.519 56.287 -0.005 0.000 0.847 130 K CB 2.558 35.056 32.500 -0.003 0.000 1.340 130 K HN 0.775 nan 8.250 nan 0.000 0.446 131 A N 0.256 123.073 122.820 -0.004 0.000 2.469 131 A HA 0.864 5.184 4.320 0.000 0.000 0.299 131 A C -1.026 176.555 177.584 -0.005 0.000 1.098 131 A CA -0.628 51.407 52.037 -0.005 0.000 0.737 131 A CB 2.106 21.106 19.000 -0.000 0.000 1.312 131 A HN 0.619 nan 8.150 nan 0.000 0.414 132 T N -0.534 114.016 114.554 -0.007 0.000 2.802 132 T HA 0.659 5.009 4.350 0.000 0.000 0.311 132 T C -0.317 174.375 174.700 -0.013 0.000 1.405 132 T CA 0.304 62.399 62.100 -0.008 0.000 1.016 132 T CB 1.345 70.210 68.868 -0.006 0.000 1.352 132 T HN 1.627 nan 8.240 nan 0.000 0.498 133 T N -0.571 113.976 114.554 -0.012 0.000 2.936 133 T HA 0.575 4.925 4.350 0.000 0.000 0.282 133 T C 0.898 175.583 174.700 -0.025 0.000 1.003 133 T CA 0.030 62.120 62.100 -0.016 0.000 1.005 133 T CB 1.152 70.017 68.868 -0.006 0.000 1.097 133 T HN 0.786 nan 8.240 nan 0.000 0.532 134 T N -1.666 112.866 114.554 -0.037 0.000 3.248 134 T HA 0.265 4.615 4.350 0.000 0.000 0.271 134 T C -0.056 174.627 174.700 -0.028 0.000 1.005 134 T CA -0.611 61.463 62.100 -0.043 0.000 0.902 134 T CB -0.558 68.261 68.868 -0.081 0.000 1.102 134 T HN 0.733 nan 8.240 nan 0.000 0.548 135 E N 2.314 122.505 120.200 -0.015 0.000 2.297 135 E HA -0.211 4.139 4.350 0.000 0.000 0.228 135 E C 0.178 176.777 176.600 -0.002 0.000 1.213 135 E CA 0.702 57.099 56.400 -0.006 0.000 0.712 135 E CB -1.532 28.165 29.700 -0.006 0.000 1.202 135 E HN 0.729 nan 8.360 nan 0.000 0.376 136 K N -2.976 117.424 120.400 0.000 0.000 3.446 136 K HA -0.212 4.108 4.320 0.000 0.000 0.312 136 K C 0.539 177.142 176.600 0.005 0.000 1.329 136 K CA 1.108 57.401 56.287 0.010 0.000 0.935 136 K CB -1.893 30.617 32.500 0.017 0.000 1.281 136 K HN 0.378 nan 8.250 nan 0.000 0.457 137 L N 0.715 121.931 121.223 -0.012 0.000 2.343 137 L HA 0.562 4.902 4.340 0.000 0.000 0.275 137 L C 1.351 178.196 176.870 -0.041 0.000 1.056 137 L CA 0.560 55.391 54.840 -0.015 0.000 0.804 137 L CB 1.479 43.528 42.059 -0.018 0.000 1.203 137 L HN 0.428 nan 8.230 nan 0.000 0.440 138 G N 1.743 110.534 108.800 -0.016 0.000 2.741 138 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 138 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 138 G C 0.066 174.968 174.900 0.002 0.000 1.364 138 G CA 0.329 45.412 45.100 -0.028 0.000 0.866 138 G HN 0.821 nan 8.290 nan 0.000 0.555 139 F N -0.623 119.355 119.950 0.046 0.000 2.234 139 F HA 0.073 4.600 4.527 0.000 0.000 0.299 139 F C 2.717 178.550 175.800 0.056 0.000 1.087 139 F CA 2.070 60.099 58.000 0.049 0.000 1.340 139 F CB -1.120 37.903 39.000 0.038 0.000 1.031 139 F HN 0.753 nan 8.300 nan 0.000 0.500 140 T N -2.061 112.199 114.554 -0.490 0.000 2.821 140 T HA 0.057 4.407 4.350 0.000 0.000 0.267 140 T C 2.172 176.849 174.700 -0.038 0.000 1.046 140 T CA 0.947 62.908 62.100 -0.232 0.000 1.139 140 T CB -1.288 67.366 68.868 -0.356 0.000 0.871 140 T HN 0.401 nan 8.240 nan 0.000 0.454 141 G N 0.824 109.587 108.800 -0.060 0.000 2.464 141 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 141 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 141 G C 1.765 176.697 174.900 0.054 0.000 1.138 141 G CA -0.229 44.871 45.100 0.000 0.000 0.793 141 G HN 0.455 nan 8.290 nan 0.000 0.539 142 R N -0.106 120.443 120.500 0.082 0.000 2.313 142 R HA 0.176 4.516 4.340 0.000 0.000 0.199 142 R C 1.671 178.065 176.300 0.158 0.000 0.958 142 R CA 0.465 56.631 56.100 0.110 0.000 1.047 142 R CB 0.072 30.444 30.300 0.120 0.000 0.955 142 R HN 0.357 nan 8.270 nan 0.000 0.481 143 G N 1.284 110.209 108.800 0.209 0.000 2.143 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 143 G C 0.421 175.625 174.900 0.507 0.000 0.991 143 G CA 0.448 45.745 45.100 0.330 0.000 0.689 143 G HN 0.457 nan 8.290 nan 0.000 0.522 144 E N -0.538 119.899 120.200 0.395 0.000 2.299 144 E HA 0.398 4.748 4.350 0.000 0.000 0.193 144 E C 1.497 178.244 176.600 0.245 0.000 0.998 144 E CA 0.616 57.230 56.400 0.358 0.000 0.851 144 E CB 0.381 30.238 29.700 0.263 0.000 0.795 144 E HN 0.896 nan 8.360 nan 0.000 0.492 145 G N 0.175 109.028 108.800 0.087 0.000 2.428 145 G HA2 0.486 4.446 3.960 0.000 0.000 0.304 145 G HA3 0.486 4.446 3.960 0.000 0.000 0.304 145 G C -1.717 172.979 174.900 -0.340 0.000 1.303 145 G CA -0.922 43.939 45.100 -0.397 0.000 0.825 145 G HN -0.018 nan 8.290 nan 0.000 0.484 146 I N 0.515 120.888 120.570 -0.329 0.000 2.582 146 I HA 0.653 4.823 4.170 0.000 0.000 0.292 146 I C 0.203 176.265 176.117 -0.091 0.000 1.066 146 I CA -0.967 60.223 61.300 -0.183 0.000 1.053 146 I CB 2.072 39.937 38.000 -0.226 0.000 1.241 146 I HN 0.789 nan 8.210 nan 0.000 0.421 147 A N 4.829 127.599 122.820 -0.083 0.000 2.354 147 A HA 0.885 5.205 4.320 0.000 0.000 0.321 147 A C -1.162 176.300 177.584 -0.203 0.000 1.125 147 A CA -0.384 51.553 52.037 -0.166 0.000 0.799 147 A CB 1.601 20.576 19.000 -0.042 0.000 1.293 147 A HN 0.786 nan 8.150 nan 0.000 0.452 148 C N 0.326 119.426 119.300 -0.333 0.000 2.985 148 C HA 0.705 5.165 4.460 0.000 0.000 0.314 148 C C -0.478 174.387 174.990 -0.209 0.000 1.215 148 C CA -0.621 58.274 59.018 -0.204 0.000 1.414 148 C CB 1.608 29.247 27.740 -0.167 0.000 1.842 148 C HN 0.943 nan 8.230 nan 0.000 0.477 149 E N 0.716 120.890 120.200 -0.042 0.000 2.336 149 E HA 0.809 5.159 4.350 0.000 0.000 0.267 149 E C -0.833 175.737 176.600 -0.051 0.000 0.906 149 E CA -0.592 55.807 56.400 -0.001 0.000 0.781 149 E CB 2.510 32.301 29.700 0.151 0.000 1.261 149 E HN 0.831 nan 8.360 nan 0.000 0.436 150 A N 0.792 123.543 122.820 -0.116 0.000 2.594 150 A HA 0.661 4.981 4.320 0.000 0.000 0.295 150 A C -1.012 176.533 177.584 -0.065 0.000 1.071 150 A CA -0.719 51.276 52.037 -0.070 0.000 0.685 150 A CB 1.418 20.378 19.000 -0.067 0.000 1.285 150 A HN 0.375 nan 8.150 nan 0.000 0.405 151 V N -1.956 117.958 119.914 -0.001 0.000 2.864 151 V HA 1.028 5.148 4.120 0.000 0.000 0.314 151 V C -0.030 176.069 176.094 0.008 0.000 1.073 151 V CA -0.373 61.947 62.300 0.034 0.000 0.956 151 V CB 1.238 33.106 31.823 0.075 0.000 1.023 151 V HN 2.308 nan 8.190 nan 0.000 0.435 152 A N 2.981 125.808 122.820 0.012 0.000 2.520 152 A HA 0.864 5.184 4.320 0.000 0.000 0.298 152 A C -1.620 175.967 177.584 0.005 0.000 1.051 152 A CA -0.583 51.453 52.037 -0.000 0.000 0.690 152 A CB 1.851 20.846 19.000 -0.010 0.000 1.281 152 A HN 1.446 nan 8.150 nan 0.000 0.402 153 L N 2.202 123.430 121.223 0.009 0.000 2.333 153 L HA 0.759 5.099 4.340 0.000 0.000 0.280 153 L C -1.176 175.710 176.870 0.026 0.000 1.004 153 L CA -0.420 54.427 54.840 0.012 0.000 0.820 153 L CB 1.112 43.184 42.059 0.021 0.000 1.247 153 L HN 0.649 nan 8.230 nan 0.000 0.416 154 L N 5.644 126.869 121.223 0.002 0.000 2.334 154 L HA 0.611 4.951 4.340 0.000 0.000 0.273 154 L C -0.618 176.295 176.870 0.071 0.000 1.013 154 L CA -0.698 54.161 54.840 0.033 0.000 0.816 154 L CB 2.000 43.983 42.059 -0.126 0.000 1.278 154 L HN 0.519 nan 8.230 nan 0.000 0.431 155 I N 1.882 122.546 120.570 0.156 0.000 2.603 155 I HA 0.486 4.656 4.170 0.000 0.000 0.300 155 I C -0.220 176.046 176.117 0.249 0.000 1.017 155 I CA -0.504 60.896 61.300 0.167 0.000 1.098 155 I CB 2.086 40.161 38.000 0.126 0.000 1.279 155 I HN 0.563 nan 8.210 nan 0.000 0.437 156 K N 0.000 120.524 120.400 0.207 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.364 56.287 0.128 0.000 0.838 156 K CB 0.000 32.563 32.500 0.104 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543