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 3pd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEEAR 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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N 2.911 123.444 120.500 0.055 0.000 2.494 2 R HA 0.825 5.146 4.340 -0.031 0.000 0.305 2 R C -1.474 174.863 176.300 0.062 0.000 0.959 2 R CA -0.857 55.275 56.100 0.053 0.000 0.864 2 R CB 2.505 32.842 30.300 0.061 0.000 1.159 2 R HN 0.483 nan 8.270 nan 0.000 0.446 3 V N 4.171 124.111 119.914 0.043 0.000 2.604 3 V HA 0.402 4.504 4.120 -0.031 0.000 0.305 3 V C -0.992 175.120 176.094 0.029 0.000 1.043 3 V CA -0.936 61.389 62.300 0.042 0.000 0.888 3 V CB 2.006 33.842 31.823 0.021 0.000 0.995 3 V HN 0.488 nan 8.190 nan 0.000 0.429 4 L N 6.093 127.341 121.223 0.042 0.000 2.342 4 L HA 0.630 4.952 4.340 -0.031 0.000 0.276 4 L C -0.919 175.989 176.870 0.062 0.000 0.997 4 L CA 0.010 54.870 54.840 0.034 0.000 0.838 4 L CB 1.218 43.267 42.059 -0.017 0.000 1.224 4 L HN 0.564 nan 8.230 nan 0.000 0.416 5 L N 6.215 127.448 121.223 0.017 0.000 2.275 5 L HA 0.537 4.859 4.340 -0.031 0.000 0.288 5 L C -0.652 176.223 176.870 0.009 0.000 1.046 5 L CA -0.385 54.445 54.840 -0.015 0.000 0.805 5 L CB 1.308 43.344 42.059 -0.039 0.000 1.193 5 L HN 0.447 nan 8.230 nan 0.000 0.426 6 I N 2.933 123.502 120.570 -0.001 0.000 2.439 6 I HA 0.188 4.340 4.170 -0.031 0.000 0.283 6 I C -0.278 175.865 176.117 0.044 0.000 1.023 6 I CA -0.608 60.711 61.300 0.031 0.000 1.100 6 I CB 1.273 39.322 38.000 0.081 0.000 1.238 6 I HN 0.523 nan 8.210 nan 0.000 0.445 7 H N 5.682 124.716 119.070 -0.059 0.000 2.944 7 H HA 0.478 5.016 4.556 -0.031 0.000 0.278 7 H C -0.665 174.611 175.328 -0.087 0.000 1.083 7 H CA -0.021 55.992 56.048 -0.058 0.000 1.479 7 H CB 0.619 30.366 29.762 -0.024 0.000 1.486 7 H HN 0.533 nan 8.280 nan 0.000 0.493 8 S N 3.619 119.276 115.700 -0.071 0.000 2.599 8 S HA 0.163 4.614 4.470 -0.031 0.000 0.294 8 S C 0.595 175.053 174.600 -0.237 0.000 1.094 8 S CA -0.949 57.120 58.200 -0.218 0.000 0.931 8 S CB 1.650 64.728 63.200 -0.204 0.000 1.093 8 S HN 0.646 nan 8.310 nan 0.000 0.488 9 D N 0.234 120.457 120.400 -0.295 0.000 2.219 9 D HA 0.047 4.669 4.640 -0.031 0.000 0.205 9 D C 0.063 176.363 176.300 -0.000 0.000 0.970 9 D CA 1.752 55.665 54.000 -0.145 0.000 0.851 9 D CB -0.039 40.706 40.800 -0.092 0.000 0.943 9 D HN 0.691 nan 8.370 nan 0.000 0.488 10 Y N -1.792 118.488 120.300 -0.033 0.000 2.732 10 Y HA 0.503 5.031 4.550 -0.035 0.000 0.342 10 Y C -2.009 173.868 175.900 -0.039 0.000 1.203 10 Y CA -1.674 56.407 58.100 -0.033 0.000 1.092 10 Y CB 0.652 39.099 38.460 -0.023 0.000 1.345 10 Y HN -0.237 nan 8.280 nan 0.000 0.458 11 I N 1.407 122.074 120.570 0.162 0.000 2.656 11 I HA 0.676 4.828 4.170 -0.031 0.000 0.292 11 I C -1.591 174.583 176.117 0.096 0.000 1.144 11 I CA -0.669 60.670 61.300 0.065 0.000 1.038 11 I CB 2.199 40.034 38.000 -0.275 0.000 1.244 11 I HN 0.846 nan 8.210 nan 0.000 0.420 12 E N 5.932 126.267 120.200 0.225 0.000 2.308 12 E HA 0.515 4.847 4.350 -0.031 0.000 0.275 12 E C -2.071 174.710 176.600 0.303 0.000 0.890 12 E CA -0.637 55.847 56.400 0.141 0.000 0.754 12 E CB 1.911 31.657 29.700 0.077 0.000 1.207 12 E HN 0.527 nan 8.360 nan 0.000 0.426 13 Y N 0.802 121.225 120.300 0.203 0.000 2.576 13 Y HA 0.669 5.198 4.550 -0.035 0.000 0.346 13 Y C -1.193 174.815 175.900 0.180 0.000 1.018 13 Y CA -1.126 57.147 58.100 0.289 0.000 1.050 13 Y CB 1.647 40.306 38.460 0.331 0.000 1.280 13 Y HN 0.401 nan 8.280 nan 0.000 0.474 14 E N 2.288 122.726 120.200 0.398 0.000 2.281 14 E HA 0.450 4.781 4.350 -0.031 0.000 0.266 14 E C -1.829 174.948 176.600 0.295 0.000 0.893 14 E CA -0.769 55.767 56.400 0.225 0.000 0.798 14 E CB 2.243 32.020 29.700 0.128 0.000 1.245 14 E HN 0.736 nan 8.360 nan 0.000 0.410 15 V N 5.429 125.491 119.914 0.248 0.000 2.572 15 V HA 0.050 4.152 4.120 -0.031 0.000 0.291 15 V C 1.026 177.204 176.094 0.139 0.000 1.039 15 V CA 0.588 62.979 62.300 0.152 0.000 1.055 15 V CB 1.159 32.952 31.823 -0.049 0.000 0.969 15 V HN 0.739 nan 8.190 nan 0.000 0.482 16 K N 1.954 122.468 120.400 0.189 0.000 2.306 16 K HA 0.286 4.588 4.320 -0.031 0.000 0.200 16 K C -0.165 176.541 176.600 0.176 0.000 1.083 16 K CA 0.127 56.510 56.287 0.160 0.000 0.959 16 K CB 0.518 33.108 32.500 0.151 0.000 0.994 16 K HN 0.669 nan 8.250 nan 0.000 0.492 17 D N -0.764 119.804 120.400 0.279 0.000 2.653 17 D HA 0.144 4.766 4.640 -0.031 0.000 0.258 17 D C -1.269 175.266 176.300 0.392 0.000 1.252 17 D CA -0.328 53.851 54.000 0.298 0.000 0.777 17 D CB 1.607 42.559 40.800 0.253 0.000 1.339 17 D HN -0.041 nan 8.370 nan 0.000 0.422 18 K N -0.219 120.345 120.400 0.274 0.000 2.298 18 K HA 0.629 4.931 4.320 -0.031 0.000 0.280 18 K C 0.547 177.137 176.600 -0.017 0.000 1.032 18 K CA 0.337 56.658 56.287 0.057 0.000 0.958 18 K CB 0.812 33.303 32.500 -0.015 0.000 0.978 18 K HN 0.487 nan 8.250 nan 0.000 0.472 19 A N 1.795 124.415 122.820 -0.333 0.000 2.288 19 A HA 0.439 4.741 4.320 -0.031 0.000 0.216 19 A C 0.490 177.873 177.584 -0.336 0.000 1.199 19 A CA 0.141 51.849 52.037 -0.549 0.000 0.891 19 A CB 0.101 18.489 19.000 -1.020 0.000 0.923 19 A HN 0.609 nan 8.150 nan 0.000 0.500 20 L N -2.545 118.492 121.223 -0.309 0.000 2.309 20 L HA 0.520 4.842 4.340 -0.031 0.000 0.261 20 L C 1.671 178.453 176.870 -0.146 0.000 1.021 20 L CA -0.409 54.303 54.840 -0.213 0.000 0.823 20 L CB 1.714 43.630 42.059 -0.239 0.000 1.366 20 L HN 0.114 nan 8.230 nan 0.000 0.423 21 K N 0.357 120.704 120.400 -0.087 0.000 2.097 21 K HA -0.010 4.292 4.320 -0.031 0.000 0.206 21 K C 0.688 177.252 176.600 -0.060 0.000 1.049 21 K CA 1.411 57.666 56.287 -0.054 0.000 0.933 21 K CB -0.418 32.064 32.500 -0.031 0.000 0.717 21 K HN 0.688 nan 8.250 nan 0.000 0.442 22 N N 0.908 119.566 118.700 -0.070 0.000 2.762 22 N HA 0.224 4.946 4.740 -0.031 0.000 0.252 22 N C -2.898 172.564 175.510 -0.081 0.000 1.269 22 N CA -1.054 51.962 53.050 -0.057 0.000 0.799 22 N CB 1.835 40.307 38.487 -0.025 0.000 1.173 22 N HN 0.370 nan 8.380 nan 0.000 0.516 23 P HA 0.103 nan 4.420 nan 0.000 0.275 23 P C -0.116 177.153 177.300 -0.053 0.000 1.266 23 P CA -0.311 62.627 63.100 -0.271 0.000 0.793 23 P CB 1.407 32.581 31.700 -0.876 0.000 1.074 24 E N 0.958 121.204 120.200 0.076 0.000 2.415 24 E HA 0.074 4.406 4.350 -0.031 0.000 0.263 24 E C -1.942 174.767 176.600 0.181 0.000 0.995 24 E CA -1.430 55.057 56.400 0.144 0.000 0.915 24 E CB -0.278 29.539 29.700 0.194 0.000 0.951 24 E HN 0.205 nan 8.360 nan 0.000 0.449 25 P HA 0.079 nan 4.420 nan 0.000 0.267 25 P C -0.784 176.572 177.300 0.095 0.000 1.205 25 P CA 0.410 63.571 63.100 0.101 0.000 0.765 25 P CB 0.292 32.022 31.700 0.050 0.000 0.828 26 I N -1.234 119.393 120.570 0.095 0.000 3.191 26 I HA 0.675 4.827 4.170 -0.031 0.000 0.313 26 I C -0.567 175.566 176.117 0.025 0.000 1.193 26 I CA -1.204 60.121 61.300 0.042 0.000 0.968 26 I CB 2.391 40.390 38.000 -0.001 0.000 1.262 26 I HN 0.210 nan 8.210 nan 0.000 0.456 27 S N 0.843 116.550 115.700 0.012 0.000 2.687 27 S HA 0.401 4.853 4.470 -0.031 0.000 0.283 27 S C 0.574 175.175 174.600 0.003 0.000 1.170 27 S CA -0.616 57.591 58.200 0.011 0.000 1.008 27 S CB 1.738 64.945 63.200 0.012 0.000 1.026 27 S HN 0.707 nan 8.310 nan 0.000 0.541 28 E N 1.677 121.879 120.200 0.005 0.000 2.160 28 E HA -0.174 4.158 4.350 -0.031 0.000 0.195 28 E C 1.540 178.138 176.600 -0.002 0.000 0.991 28 E CA 1.487 57.887 56.400 -0.000 0.000 0.810 28 E CB -0.515 29.187 29.700 0.004 0.000 0.742 28 E HN 0.896 nan 8.360 nan 0.000 0.466 29 D N -0.306 120.095 120.400 0.003 0.000 2.350 29 D HA -0.154 4.467 4.640 -0.031 0.000 0.216 29 D C 1.481 177.786 176.300 0.009 0.000 0.968 29 D CA 0.534 54.535 54.000 0.002 0.000 0.894 29 D CB -0.212 40.592 40.800 0.007 0.000 0.909 29 D HN 0.262 nan 8.370 nan 0.000 0.520 30 M N -0.303 119.309 119.600 0.021 0.000 2.428 30 M HA 0.107 4.569 4.480 -0.031 0.000 0.239 30 M C 1.260 177.619 176.300 0.097 0.000 1.121 30 M CA -0.142 55.199 55.300 0.068 0.000 1.019 30 M CB 0.443 33.077 32.600 0.056 0.000 1.485 30 M HN -0.230 nan 8.290 nan 0.000 0.484 31 K N 1.079 121.492 120.400 0.021 0.000 2.442 31 K HA 0.080 4.381 4.320 -0.031 0.000 0.198 31 K C 0.362 176.975 176.600 0.021 0.000 1.042 31 K CA 0.704 57.002 56.287 0.020 0.000 0.958 31 K CB 0.016 32.508 32.500 -0.014 0.000 0.766 31 K HN 0.398 nan 8.250 nan 0.000 0.474 32 R N -0.874 119.556 120.500 -0.117 0.000 2.673 32 R HA 0.521 4.843 4.340 -0.031 0.000 0.281 32 R C -0.404 175.525 176.300 -0.618 0.000 0.991 32 R CA -0.548 55.322 56.100 -0.385 0.000 0.896 32 R CB 2.365 32.544 30.300 -0.202 0.000 1.201 32 R HN 0.099 nan 8.270 nan 0.000 0.457 33 G N 1.054 109.146 108.800 -1.181 0.000 2.692 33 G HA2 0.633 4.575 3.960 -0.031 0.000 0.291 33 G HA3 0.633 4.575 3.960 -0.031 0.000 0.291 33 G C -1.729 172.958 174.900 -0.356 0.000 1.423 33 G CA -0.520 44.189 45.100 -0.651 0.000 0.843 33 G HN 0.444 nan 8.290 nan 0.000 0.486 34 R N -0.034 120.429 120.500 -0.060 0.000 2.663 34 R HA 0.692 5.014 4.340 -0.031 0.000 0.267 34 R C -1.865 174.454 176.300 0.031 0.000 1.038 34 R CA -0.807 55.269 56.100 -0.040 0.000 0.886 34 R CB 2.117 32.383 30.300 -0.057 0.000 1.249 34 R HN 0.670 nan 8.270 nan 0.000 0.463 35 M N 2.477 122.073 119.600 -0.006 0.000 2.421 35 M HA 0.402 4.864 4.480 -0.031 0.000 0.287 35 M C -1.461 174.880 176.300 0.068 0.000 1.183 35 M CA -0.626 54.710 55.300 0.059 0.000 0.916 35 M CB 2.213 34.882 32.600 0.114 0.000 1.701 35 M HN 0.558 nan 8.290 nan 0.000 0.470 36 E N 2.409 122.664 120.200 0.090 0.000 2.227 36 E HA 0.278 4.610 4.350 -0.031 0.000 0.268 36 E C -0.699 175.957 176.600 0.094 0.000 0.990 36 E CA -0.354 56.109 56.400 0.105 0.000 0.856 36 E CB 0.766 30.519 29.700 0.089 0.000 1.159 36 E HN 0.645 nan 8.360 nan 0.000 0.401 37 E N -0.263 119.986 120.200 0.082 0.000 2.272 37 E HA -0.182 4.150 4.350 -0.031 0.000 0.160 37 E C -0.636 176.036 176.600 0.120 0.000 1.627 37 E CA 0.565 57.010 56.400 0.075 0.000 0.641 37 E CB -1.417 28.335 29.700 0.087 0.000 1.060 37 E HN 0.290 nan 8.360 nan 0.000 0.324 38 V N 1.647 121.626 119.914 0.107 0.000 2.962 38 V HA 0.563 4.665 4.120 -0.031 0.000 0.313 38 V C -1.028 175.151 176.094 0.142 0.000 1.099 38 V CA -1.225 61.146 62.300 0.119 0.000 0.971 38 V CB 2.244 34.117 31.823 0.082 0.000 1.028 38 V HN 0.349 nan 8.190 nan 0.000 0.430 39 L N 6.542 127.807 121.223 0.069 0.000 2.259 39 L HA 0.588 4.910 4.340 -0.031 0.000 0.288 39 L C -0.522 176.321 176.870 -0.045 0.000 1.051 39 L CA 0.278 55.115 54.840 -0.004 0.000 0.824 39 L CB 1.120 43.095 42.059 -0.140 0.000 1.206 39 L HN 0.522 nan 8.230 nan 0.000 0.429 40 V N 5.226 125.084 119.914 -0.094 0.000 2.461 40 V HA 0.598 4.699 4.120 -0.031 0.000 0.275 40 V C 0.641 176.543 176.094 -0.321 0.000 1.047 40 V CA -0.225 61.940 62.300 -0.226 0.000 0.955 40 V CB 0.969 32.511 31.823 -0.468 0.000 0.988 40 V HN 0.916 nan 8.190 nan 0.000 0.471 41 A N 5.891 128.554 122.820 -0.262 0.000 2.394 41 A HA 0.712 5.013 4.320 -0.031 0.000 0.333 41 A C -0.652 176.824 177.584 -0.180 0.000 1.397 41 A CA -0.391 51.535 52.037 -0.185 0.000 0.884 41 A CB -0.209 18.734 19.000 -0.095 0.000 1.147 41 A HN 0.596 nan 8.150 nan 0.000 0.505 42 F N 2.314 122.222 119.950 -0.071 0.000 2.445 42 F HA 0.447 4.960 4.527 -0.024 0.000 0.359 42 F C 0.404 176.203 175.800 -0.002 0.000 1.101 42 F CA 0.031 57.971 58.000 -0.100 0.000 1.177 42 F CB 0.721 39.401 39.000 -0.532 0.000 1.110 42 F HN 0.346 nan 8.300 nan 0.000 0.522 43 I N 2.350 123.091 120.570 0.285 0.000 2.498 43 I HA 0.279 4.431 4.170 -0.031 0.000 0.290 43 I C -0.457 175.793 176.117 0.222 0.000 1.032 43 I CA -0.650 60.769 61.300 0.198 0.000 1.073 43 I CB 2.162 40.240 38.000 0.130 0.000 1.251 43 I HN 0.421 nan 8.210 nan 0.000 0.426 44 S N 5.715 121.518 115.700 0.171 0.000 2.530 44 S HA 0.522 4.974 4.470 -0.031 0.000 0.322 44 S C -0.655 174.005 174.600 0.100 0.000 1.085 44 S CA -0.533 57.752 58.200 0.141 0.000 1.096 44 S CB 0.945 64.231 63.200 0.142 0.000 0.988 44 S HN 0.313 nan 8.310 nan 0.000 0.466 45 V N 6.025 125.995 119.914 0.093 0.000 2.455 45 V HA 0.328 4.430 4.120 -0.031 0.000 0.273 45 V C 0.464 176.592 176.094 0.057 0.000 1.045 45 V CA -0.291 62.051 62.300 0.070 0.000 0.976 45 V CB 0.710 32.575 31.823 0.070 0.000 0.993 45 V HN 0.851 nan 8.190 nan 0.000 0.475 46 E N 2.900 123.127 120.200 0.046 0.000 2.250 46 E HA 0.268 4.600 4.350 -0.031 0.000 0.265 46 E C 0.585 177.204 176.600 0.031 0.000 1.033 46 E CA -0.794 55.630 56.400 0.040 0.000 0.888 46 E CB 1.289 31.012 29.700 0.038 0.000 1.151 46 E HN 0.496 nan 8.360 nan 0.000 0.412 47 K N 1.001 121.418 120.400 0.028 0.000 2.074 47 K HA -0.171 4.130 4.320 -0.031 0.000 0.209 47 K C 1.679 178.290 176.600 0.017 0.000 1.048 47 K CA 1.345 57.645 56.287 0.022 0.000 0.926 47 K CB -0.653 31.859 32.500 0.020 0.000 0.713 47 K HN 0.372 nan 8.250 nan 0.000 0.444 48 V N 1.287 121.212 119.914 0.018 0.000 2.568 48 V HA -0.232 3.870 4.120 -0.031 0.000 0.253 48 V C 0.922 177.023 176.094 0.013 0.000 1.072 48 V CA 2.392 64.701 62.300 0.015 0.000 1.084 48 V CB -0.488 31.344 31.823 0.016 0.000 0.676 48 V HN 0.407 nan 8.190 nan 0.000 0.469 49 D N -0.252 120.157 120.400 0.015 0.000 2.264 49 D HA -0.146 4.476 4.640 -0.031 0.000 0.208 49 D C 2.063 178.367 176.300 0.007 0.000 0.966 49 D CA 1.107 55.114 54.000 0.012 0.000 0.864 49 D CB -0.140 40.669 40.800 0.016 0.000 0.933 49 D HN 0.634 nan 8.370 nan 0.000 0.499 50 E N 0.715 120.919 120.200 0.007 0.000 2.209 50 E HA -0.153 4.179 4.350 -0.031 0.000 0.196 50 E C 1.806 178.407 176.600 0.001 0.000 0.993 50 E CA 0.677 57.079 56.400 0.002 0.000 0.819 50 E CB 0.062 29.765 29.700 0.004 0.000 0.745 50 E HN 0.298 nan 8.360 nan 0.000 0.477 51 K N 0.164 120.566 120.400 0.003 0.000 2.147 51 K HA -0.072 4.230 4.320 -0.031 0.000 0.205 51 K C 0.906 177.506 176.600 -0.000 0.000 1.049 51 K CA 0.680 56.968 56.287 0.002 0.000 0.936 51 K CB 0.098 32.600 32.500 0.003 0.000 0.722 51 K HN -0.047 nan 8.250 nan 0.000 0.446 52 N N -0.781 117.919 118.700 -0.000 0.000 2.824 52 N HA 0.120 4.841 4.740 -0.031 0.000 0.224 52 N C -2.672 172.837 175.510 -0.003 0.000 1.418 52 N CA -1.068 51.981 53.050 -0.002 0.000 0.743 52 N CB 1.230 39.716 38.487 -0.000 0.000 1.395 52 N HN -0.252 nan 8.380 nan 0.000 0.548 53 P HA -0.144 nan 4.420 nan 0.000 0.215 53 P C 1.152 178.447 177.300 -0.009 0.000 1.157 53 P CA 1.247 64.342 63.100 -0.010 0.000 0.874 53 P CB 0.577 32.266 31.700 -0.017 0.000 0.790 54 E N 0.017 120.212 120.200 -0.008 0.000 2.077 54 E HA -0.224 4.107 4.350 -0.031 0.000 0.193 54 E C 2.050 178.648 176.600 -0.003 0.000 0.989 54 E CA 1.458 57.854 56.400 -0.006 0.000 0.800 54 E CB -0.736 28.960 29.700 -0.006 0.000 0.746 54 E HN 0.233 nan 8.360 nan 0.000 0.452 55 E N -0.567 119.631 120.200 -0.002 0.000 2.051 55 E HA -0.157 4.175 4.350 -0.031 0.000 0.192 55 E C 2.046 178.647 176.600 0.001 0.000 0.991 55 E CA 1.458 57.858 56.400 -0.000 0.000 0.799 55 E CB 0.041 29.741 29.700 0.000 0.000 0.748 55 E HN 0.194 nan 8.360 nan 0.000 0.449 56 V N 0.620 120.535 119.914 0.001 0.000 2.343 56 V HA -0.246 3.856 4.120 -0.031 0.000 0.247 56 V C 2.393 178.489 176.094 0.003 0.000 1.051 56 V CA 1.920 64.222 62.300 0.004 0.000 1.036 56 V CB -0.419 31.407 31.823 0.005 0.000 0.654 56 V HN 0.247 nan 8.190 nan 0.000 0.451 57 S N -0.021 115.679 115.700 0.000 0.000 2.356 57 S HA -0.138 4.314 4.470 -0.031 0.000 0.223 57 S C 1.907 176.508 174.600 0.001 0.000 1.032 57 S CA 1.522 59.721 58.200 -0.000 0.000 1.005 57 S CB -0.376 62.822 63.200 -0.004 0.000 0.867 57 S HN 0.455 nan 8.310 nan 0.000 0.449 58 L N 1.007 122.230 121.223 0.001 0.000 2.083 58 L HA -0.133 4.189 4.340 -0.031 0.000 0.209 58 L C 2.374 179.246 176.870 0.003 0.000 1.083 58 L CA 1.222 56.063 54.840 0.003 0.000 0.752 58 L CB -0.370 41.690 42.059 0.002 0.000 0.899 58 L HN 0.264 nan 8.230 nan 0.000 0.433 59 K N -0.220 120.181 120.400 0.002 0.000 2.103 59 K HA -0.071 4.231 4.320 -0.031 0.000 0.204 59 K C 2.249 178.848 176.600 -0.001 0.000 1.052 59 K CA 1.164 57.452 56.287 0.002 0.000 0.945 59 K CB -0.229 32.273 32.500 0.003 0.000 0.722 59 K HN 0.250 nan 8.250 nan 0.000 0.443 60 A N 1.621 124.441 122.820 -0.001 0.000 1.902 60 A HA -0.142 4.160 4.320 -0.031 0.000 0.217 60 A C 2.135 179.710 177.584 -0.015 0.000 1.181 60 A CA 1.260 53.294 52.037 -0.006 0.000 0.623 60 A CB -0.618 18.381 19.000 -0.001 0.000 0.818 60 A HN 0.164 nan 8.150 nan 0.000 0.443 61 I N -0.627 119.938 120.570 -0.008 0.000 2.208 61 I HA -0.260 3.892 4.170 -0.031 0.000 0.245 61 I C 2.573 178.690 176.117 0.000 0.000 1.097 61 I CA 1.861 63.157 61.300 -0.007 0.000 1.363 61 I CB -0.268 37.736 38.000 0.006 0.000 1.051 61 I HN 0.443 nan 8.210 nan 0.000 0.413 62 E N 1.192 121.395 120.200 0.005 0.000 2.047 62 E HA -0.225 4.107 4.350 -0.031 0.000 0.191 62 E C 2.067 178.666 176.600 -0.001 0.000 0.987 62 E CA 1.453 57.859 56.400 0.011 0.000 0.799 62 E CB -0.037 29.669 29.700 0.009 0.000 0.752 62 E HN 0.277 nan 8.360 nan 0.000 0.449 63 E N 0.230 120.423 120.200 -0.011 0.000 2.077 63 E HA -0.136 4.195 4.350 -0.031 0.000 0.193 63 E C 2.361 178.934 176.600 -0.045 0.000 0.989 63 E CA 1.054 57.442 56.400 -0.021 0.000 0.800 63 E CB -0.280 29.410 29.700 -0.016 0.000 0.746 63 E HN 0.438 nan 8.360 nan 0.000 0.452 64 I N 0.941 121.473 120.570 -0.064 0.000 2.252 64 I HA -0.228 3.924 4.170 -0.031 0.000 0.245 64 I C 2.326 178.337 176.117 -0.177 0.000 1.102 64 I CA 0.820 62.049 61.300 -0.118 0.000 1.385 64 I CB -0.178 37.745 38.000 -0.129 0.000 1.064 64 I HN -0.044 nan 8.210 nan 0.000 0.414 65 S N 0.646 116.268 115.700 -0.130 0.000 2.368 65 S HA -0.184 4.268 4.470 -0.031 0.000 0.225 65 S C 1.935 176.533 174.600 -0.004 0.000 1.030 65 S CA 1.295 59.445 58.200 -0.084 0.000 0.999 65 S CB -0.187 63.100 63.200 0.146 0.000 0.844 65 S HN 0.374 nan 8.310 nan 0.000 0.459 66 K N 0.639 121.036 120.400 -0.004 0.000 2.057 66 K HA -0.028 4.273 4.320 -0.031 0.000 0.207 66 K C 2.010 178.596 176.600 -0.024 0.000 1.049 66 K CA 1.131 57.421 56.287 0.005 0.000 0.931 66 K CB -0.315 32.185 32.500 0.000 0.000 0.714 66 K HN 0.158 nan 8.250 nan 0.000 0.440 67 V N 1.252 121.127 119.914 -0.064 0.000 2.358 67 V HA -0.218 3.884 4.120 -0.031 0.000 0.246 67 V C 2.312 178.329 176.094 -0.128 0.000 1.047 67 V CA 1.911 64.159 62.300 -0.086 0.000 1.035 67 V CB -0.583 31.184 31.823 -0.094 0.000 0.658 67 V HN 0.348 nan 8.190 nan 0.000 0.452 68 A N -0.299 122.409 122.820 -0.185 0.000 1.908 68 A HA -0.272 4.030 4.320 -0.031 0.000 0.218 68 A C 2.167 179.718 177.584 -0.054 0.000 1.181 68 A CA 2.047 53.946 52.037 -0.229 0.000 0.627 68 A CB -0.479 18.194 19.000 -0.544 0.000 0.818 68 A HN 0.625 nan 8.150 nan 0.000 0.445 69 E N -0.535 119.693 120.200 0.046 0.000 2.038 69 E HA -0.259 4.073 4.350 -0.031 0.000 0.195 69 E C 2.344 178.956 176.600 0.021 0.000 1.000 69 E CA 1.520 57.974 56.400 0.089 0.000 0.803 69 E CB -0.251 29.504 29.700 0.092 0.000 0.750 69 E HN 0.732 nan 8.360 nan 0.000 0.448 70 Q N 0.075 119.869 119.800 -0.009 0.000 2.077 70 Q HA -0.164 4.157 4.340 -0.031 0.000 0.206 70 Q C 2.325 178.306 176.000 -0.031 0.000 0.989 70 Q CA 1.971 57.764 55.803 -0.018 0.000 0.853 70 Q CB -0.122 28.602 28.738 -0.023 0.000 0.907 70 Q HN 0.320 nan 8.270 nan 0.000 0.418 71 V N -2.274 117.586 119.914 -0.089 0.000 3.649 71 V HA 0.165 4.267 4.120 -0.031 0.000 0.275 71 V C 0.691 176.733 176.094 -0.087 0.000 1.281 71 V CA 0.318 62.543 62.300 -0.125 0.000 1.143 71 V CB -0.371 31.226 31.823 -0.376 0.000 0.892 71 V HN 0.378 nan 8.190 nan 0.000 0.441 72 K N 0.045 120.423 120.400 -0.037 0.000 3.117 72 K HA -0.186 4.115 4.320 -0.031 0.000 0.269 72 K C 0.253 176.878 176.600 0.043 0.000 1.098 72 K CA 0.488 56.792 56.287 0.029 0.000 0.785 72 K CB -1.464 31.069 32.500 0.054 0.000 1.242 72 K HN 1.041 nan 8.250 nan 0.000 0.491 73 A N 1.354 124.153 122.820 -0.035 0.000 2.309 73 A HA 0.260 4.561 4.320 -0.031 0.000 0.290 73 A C 0.894 178.550 177.584 0.120 0.000 1.206 73 A CA -0.509 51.529 52.037 0.002 0.000 0.850 73 A CB 0.470 19.363 19.000 -0.177 0.000 1.118 73 A HN 0.384 nan 8.150 nan 0.000 0.523 74 E N 1.869 122.166 120.200 0.162 0.000 2.400 74 E HA -0.013 4.318 4.350 -0.031 0.000 0.195 74 E C -0.357 176.384 176.600 0.236 0.000 1.012 74 E CA 0.563 57.100 56.400 0.228 0.000 0.875 74 E CB 0.095 29.880 29.700 0.141 0.000 0.859 74 E HN 0.823 nan 8.360 nan 0.000 0.498 75 N N 0.281 119.069 118.700 0.147 0.000 2.342 75 N HA 0.379 5.101 4.740 -0.031 0.000 0.293 75 N C -1.169 174.371 175.510 0.049 0.000 1.026 75 N CA -0.398 52.724 53.050 0.119 0.000 0.857 75 N CB 2.630 41.192 38.487 0.126 0.000 1.256 75 N HN -0.250 nan 8.380 nan 0.000 0.484 76 V N 1.959 121.886 119.914 0.021 0.000 2.656 76 V HA 0.472 4.574 4.120 -0.031 0.000 0.307 76 V C -1.266 174.877 176.094 0.082 0.000 1.051 76 V CA -0.787 61.486 62.300 -0.044 0.000 0.893 76 V CB 1.627 33.309 31.823 -0.236 0.000 0.999 76 V HN 0.581 nan 8.190 nan 0.000 0.426 77 F N 3.806 123.713 119.950 -0.072 0.000 2.460 77 F HA 0.642 5.151 4.527 -0.030 0.000 0.341 77 F C -0.229 175.545 175.800 -0.044 0.000 1.130 77 F CA -0.616 57.373 58.000 -0.019 0.000 0.962 77 F CB 1.666 40.669 39.000 0.004 0.000 1.171 77 F HN 0.275 nan 8.300 nan 0.000 0.436 78 V N 7.392 127.130 119.914 -0.294 0.000 2.372 78 V HA 0.045 4.146 4.120 -0.031 0.000 0.261 78 V C -0.722 175.245 176.094 -0.212 0.000 1.055 78 V CA -0.282 61.920 62.300 -0.164 0.000 0.930 78 V CB 0.110 31.894 31.823 -0.066 0.000 1.031 78 V HN 0.670 nan 8.190 nan 0.000 0.479 79 Y N 7.486 127.720 120.300 -0.111 0.000 2.402 79 Y HA 0.427 4.958 4.550 -0.031 0.000 0.332 79 Y C -2.282 173.708 175.900 0.151 0.000 0.960 79 Y CA -2.811 55.307 58.100 0.030 0.000 1.228 79 Y CB 1.981 40.452 38.460 0.018 0.000 1.120 79 Y HN 0.526 nan 8.280 nan 0.000 0.491 80 P HA -0.018 nan 4.420 nan 0.000 0.266 80 P C -1.120 176.445 177.300 0.443 0.000 1.215 80 P CA 0.727 63.984 63.100 0.261 0.000 0.763 80 P CB 0.066 31.841 31.700 0.125 0.000 0.806 81 F N 3.389 123.467 119.950 0.214 0.000 2.769 81 F HA 0.459 4.963 4.527 -0.037 0.000 0.358 81 F C 1.153 176.955 175.800 0.004 0.000 1.285 81 F CA -0.492 57.600 58.000 0.153 0.000 1.199 81 F CB 0.321 39.442 39.000 0.202 0.000 1.558 81 F HN 0.315 nan 8.300 nan 0.000 0.583 82 A N 1.322 124.036 122.820 -0.178 0.000 1.892 82 A HA -0.247 4.054 4.320 -0.031 0.000 0.218 82 A C 1.461 178.941 177.584 -0.173 0.000 1.188 82 A CA 1.930 53.824 52.037 -0.239 0.000 0.631 82 A CB -0.994 17.723 19.000 -0.473 0.000 0.822 82 A HN 0.814 nan 8.150 nan 0.000 0.447 83 H N -1.301 117.721 119.070 -0.081 0.000 2.611 83 H HA 0.172 4.709 4.556 -0.031 0.000 0.283 83 H C 1.199 176.602 175.328 0.125 0.000 1.075 83 H CA -0.095 55.940 56.048 -0.022 0.000 1.184 83 H CB 0.019 29.718 29.762 -0.105 0.000 1.294 83 H HN 0.356 nan 8.280 nan 0.000 0.619 84 L N -0.545 120.866 121.223 0.314 0.000 2.509 84 L HA 0.155 4.476 4.340 -0.031 0.000 0.222 84 L C 0.668 177.638 176.870 0.168 0.000 1.123 84 L CA 0.542 55.561 54.840 0.298 0.000 0.856 84 L CB 0.403 42.643 42.059 0.302 0.000 0.985 84 L HN 0.105 nan 8.230 nan 0.000 0.456 85 S N -3.122 112.666 115.700 0.147 0.000 2.661 85 S HA 0.694 5.145 4.470 -0.031 0.000 0.285 85 S C 0.854 175.515 174.600 0.101 0.000 1.138 85 S CA 0.041 58.303 58.200 0.103 0.000 0.855 85 S CB 1.505 64.755 63.200 0.084 0.000 1.136 85 S HN 0.193 nan 8.310 nan 0.000 0.484 86 S N 0.412 116.157 115.700 0.075 0.000 2.483 86 S HA 0.454 4.906 4.470 -0.031 0.000 0.221 86 S C 0.762 175.396 174.600 0.057 0.000 1.030 86 S CA 0.798 59.039 58.200 0.067 0.000 0.925 86 S CB -0.351 62.879 63.200 0.048 0.000 0.795 86 S HN 1.122 nan 8.310 nan 0.000 0.511 87 E N 1.579 121.809 120.200 0.049 0.000 2.042 87 E HA 0.651 4.983 4.350 -0.031 0.000 0.260 87 E C -0.428 176.196 176.600 0.041 0.000 0.975 87 E CA -0.668 55.756 56.400 0.040 0.000 0.799 87 E CB -0.277 29.443 29.700 0.032 0.000 1.131 87 E HN 0.545 nan 8.360 nan 0.000 0.423 88 L N 1.063 122.311 121.223 0.041 0.000 2.399 88 L HA 0.731 5.052 4.340 -0.031 0.000 0.266 88 L C 1.012 177.902 176.870 0.033 0.000 1.114 88 L CA -0.935 53.928 54.840 0.038 0.000 0.804 88 L CB 1.727 43.804 42.059 0.029 0.000 1.146 88 L HN 0.643 nan 8.230 nan 0.000 0.451 89 A N 2.308 125.150 122.820 0.038 0.000 2.304 89 A HA 0.363 4.665 4.320 -0.031 0.000 0.271 89 A C -0.232 177.375 177.584 0.039 0.000 1.091 89 A CA -0.664 51.393 52.037 0.034 0.000 0.812 89 A CB 0.349 19.368 19.000 0.033 0.000 1.056 89 A HN 0.769 nan 8.150 nan 0.000 0.489 90 K N 2.132 122.550 120.400 0.030 0.000 2.436 90 K HA 0.155 4.457 4.320 -0.031 0.000 0.275 90 K C -2.013 174.624 176.600 0.061 0.000 0.999 90 K CA -0.806 55.501 56.287 0.033 0.000 0.980 90 K CB 0.322 32.833 32.500 0.018 0.000 0.919 90 K HN 0.386 nan 8.250 nan 0.000 0.484 91 P HA -0.335 nan 4.420 nan 0.000 0.216 91 P C 1.376 178.743 177.300 0.111 0.000 1.157 91 P CA 2.098 65.332 63.100 0.222 0.000 0.880 91 P CB -0.076 31.735 31.700 0.185 0.000 0.791 92 S N -0.579 115.135 115.700 0.023 0.000 2.370 92 S HA -0.110 4.342 4.470 -0.031 0.000 0.226 92 S C 2.146 176.686 174.600 -0.100 0.000 1.033 92 S CA 1.624 59.790 58.200 -0.057 0.000 1.011 92 S CB -1.747 61.433 63.200 -0.034 0.000 0.852 92 S HN 0.029 nan 8.310 nan 0.000 0.457 93 V N 2.354 122.236 119.914 -0.053 0.000 2.453 93 V HA 0.019 4.120 4.120 -0.031 0.000 0.247 93 V C 3.112 179.159 176.094 -0.079 0.000 1.048 93 V CA 1.300 63.566 62.300 -0.057 0.000 1.049 93 V CB -1.449 30.361 31.823 -0.022 0.000 0.672 93 V HN 0.655 nan 8.190 nan 0.000 0.457 94 A N 0.037 122.830 122.820 -0.046 0.000 1.883 94 A HA -0.298 4.004 4.320 -0.031 0.000 0.217 94 A C 2.197 179.623 177.584 -0.263 0.000 1.186 94 A CA 2.524 54.548 52.037 -0.022 0.000 0.624 94 A CB -0.581 18.545 19.000 0.210 0.000 0.822 94 A HN 0.475 nan 8.150 nan 0.000 0.444 95 M N 0.341 119.534 119.600 -0.678 0.000 2.080 95 M HA -0.182 4.280 4.480 -0.031 0.000 0.260 95 M C 1.630 177.662 176.300 -0.445 0.000 1.068 95 M CA 2.634 57.336 55.300 -0.998 0.000 1.109 95 M CB -0.596 31.345 32.600 -1.098 0.000 1.342 95 M HN 0.470 nan 8.290 nan 0.000 0.405 96 D N -0.285 119.942 120.400 -0.288 0.000 2.092 96 D HA -0.186 4.436 4.640 -0.031 0.000 0.193 96 D C 1.846 178.071 176.300 -0.124 0.000 0.994 96 D CA 2.112 56.010 54.000 -0.170 0.000 0.828 96 D CB -0.296 40.434 40.800 -0.117 0.000 0.963 96 D HN 0.572 nan 8.370 nan 0.000 0.450 97 I N -0.092 120.415 120.570 -0.105 0.000 2.226 97 I HA -0.238 3.914 4.170 -0.031 0.000 0.245 97 I C 2.420 178.507 176.117 -0.051 0.000 1.100 97 I CA 0.638 61.903 61.300 -0.058 0.000 1.374 97 I CB -0.213 37.768 38.000 -0.033 0.000 1.057 97 I HN 0.129 nan 8.210 nan 0.000 0.413 98 L N 0.412 121.586 121.223 -0.081 0.000 2.083 98 L HA -0.207 4.114 4.340 -0.031 0.000 0.209 98 L C 2.287 179.130 176.870 -0.045 0.000 1.083 98 L CA 1.082 55.891 54.840 -0.052 0.000 0.752 98 L CB -0.704 41.316 42.059 -0.066 0.000 0.899 98 L HN 0.333 nan 8.230 nan 0.000 0.433 99 N N 0.324 118.966 118.700 -0.097 0.000 2.142 99 N HA -0.137 4.585 4.740 -0.031 0.000 0.186 99 N C 1.910 177.430 175.510 0.017 0.000 1.023 99 N CA 1.155 54.164 53.050 -0.069 0.000 0.852 99 N CB -0.184 38.235 38.487 -0.113 0.000 0.998 99 N HN 0.357 nan 8.380 nan 0.000 0.424 100 R N 0.460 120.956 120.500 -0.006 0.000 2.081 100 R HA -0.005 4.316 4.340 -0.031 0.000 0.235 100 R C 2.180 178.498 176.300 0.030 0.000 1.131 100 R CA 0.819 56.926 56.100 0.011 0.000 0.960 100 R CB -0.493 29.802 30.300 -0.008 0.000 0.856 100 R HN 0.041 nan 8.270 nan 0.000 0.436 101 V N 0.428 120.359 119.914 0.029 0.000 2.307 101 V HA -0.278 3.824 4.120 -0.031 0.000 0.245 101 V C 2.002 178.121 176.094 0.041 0.000 1.045 101 V CA 1.719 64.033 62.300 0.024 0.000 1.024 101 V CB -0.639 31.193 31.823 0.015 0.000 0.651 101 V HN 0.274 nan 8.190 nan 0.000 0.449 102 Y N 0.982 121.248 120.300 -0.056 0.000 2.097 102 Y HA -0.334 4.197 4.550 -0.031 0.000 0.282 102 Y C 2.738 178.620 175.900 -0.029 0.000 1.152 102 Y CA 2.268 60.333 58.100 -0.058 0.000 1.136 102 Y CB -0.272 38.138 38.460 -0.083 0.000 0.975 102 Y HN 0.279 nan 8.280 nan 0.000 0.498 103 Q N -0.516 119.398 119.800 0.190 0.000 2.077 103 Q HA -0.198 4.124 4.340 -0.031 0.000 0.206 103 Q C 2.519 178.523 176.000 0.005 0.000 0.989 103 Q CA 1.574 57.437 55.803 0.100 0.000 0.853 103 Q CB -0.707 28.084 28.738 0.089 0.000 0.907 103 Q HN 0.678 nan 8.270 nan 0.000 0.418 104 G N 0.627 109.431 108.800 0.007 0.000 2.418 104 G HA2 -0.216 3.726 3.960 -0.031 0.000 0.217 104 G HA3 -0.216 3.726 3.960 -0.031 0.000 0.217 104 G C 1.375 176.277 174.900 0.004 0.000 1.158 104 G CA 0.561 45.663 45.100 0.003 0.000 0.771 104 G HN 0.175 nan 8.290 nan 0.000 0.545 105 L N -0.206 121.002 121.223 -0.025 0.000 2.093 105 L HA -0.013 4.309 4.340 -0.031 0.000 0.208 105 L C 2.773 179.669 176.870 0.043 0.000 1.085 105 L CA 1.350 56.206 54.840 0.026 0.000 0.755 105 L CB -0.283 41.722 42.059 -0.090 0.000 0.904 105 L HN 0.162 nan 8.230 nan 0.000 0.435 106 K N 0.758 121.090 120.400 -0.114 0.000 2.009 106 K HA -0.256 4.046 4.320 -0.031 0.000 0.210 106 K C 2.012 178.584 176.600 -0.046 0.000 1.049 106 K CA 1.625 57.842 56.287 -0.117 0.000 0.929 106 K CB -0.147 32.249 32.500 -0.173 0.000 0.714 106 K HN 0.035 nan 8.250 nan 0.000 0.440 107 E N 0.204 120.386 120.200 -0.031 0.000 2.160 107 E HA -0.157 4.175 4.350 -0.031 0.000 0.195 107 E C 1.633 178.211 176.600 -0.037 0.000 0.991 107 E CA 1.224 57.609 56.400 -0.025 0.000 0.810 107 E CB -0.008 29.685 29.700 -0.011 0.000 0.742 107 E HN 0.141 nan 8.360 nan 0.000 0.466 108 R N -1.171 119.319 120.500 -0.016 0.000 2.237 108 R HA 0.030 4.352 4.340 -0.031 0.000 0.219 108 R C 1.508 177.663 176.300 -0.241 0.000 1.080 108 R CA 1.000 57.064 56.100 -0.059 0.000 0.995 108 R CB -0.237 30.122 30.300 0.098 0.000 0.875 108 R HN 0.390 nan 8.270 nan 0.000 0.462 109 G N -0.677 108.000 108.800 -0.206 0.000 2.192 109 G HA2 -0.222 3.719 3.960 -0.031 0.000 0.193 109 G HA3 -0.222 3.719 3.960 -0.031 0.000 0.193 109 G C 0.034 174.750 174.900 -0.307 0.000 0.999 109 G CA -0.457 44.478 45.100 -0.276 0.000 0.659 109 G HN 0.172 nan 8.290 nan 0.000 0.503 110 F N 1.094 121.006 119.950 -0.062 0.000 2.380 110 F HA 0.556 5.066 4.527 -0.029 0.000 0.325 110 F C 0.808 176.567 175.800 -0.068 0.000 1.136 110 F CA -0.645 57.320 58.000 -0.059 0.000 1.171 110 F CB 0.634 39.592 39.000 -0.070 0.000 1.230 110 F HN 0.069 nan 8.300 nan 0.000 0.554 111 N N 1.137 119.946 118.700 0.181 0.000 2.437 111 N HA 0.329 5.051 4.740 -0.031 0.000 0.243 111 N C -1.572 173.983 175.510 0.075 0.000 1.041 111 N CA -0.129 52.978 53.050 0.094 0.000 0.940 111 N CB 0.467 39.013 38.487 0.099 0.000 1.133 111 N HN 0.296 nan 8.380 nan 0.000 0.506 112 V N 2.077 121.977 119.914 -0.024 0.000 2.435 112 V HA 0.801 4.902 4.120 -0.031 0.000 0.290 112 V C 1.037 177.146 176.094 0.026 0.000 1.030 112 V CA -0.749 61.482 62.300 -0.116 0.000 0.881 112 V CB 1.215 32.744 31.823 -0.490 0.000 0.983 112 V HN 0.718 nan 8.190 nan 0.000 0.445 113 G N 3.387 112.258 108.800 0.117 0.000 2.600 113 G HA2 0.874 4.816 3.960 -0.031 0.000 0.303 113 G HA3 0.874 4.816 3.960 -0.031 0.000 0.303 113 G C -1.091 173.607 174.900 -0.335 0.000 1.253 113 G CA -0.807 44.393 45.100 0.166 0.000 0.974 113 G HN 0.851 nan 8.290 nan 0.000 0.483 114 K N -1.625 118.403 120.400 -0.619 0.000 2.575 114 K HA 0.741 5.042 4.320 -0.031 0.000 0.279 114 K C -1.169 174.968 176.600 -0.771 0.000 0.969 114 K CA -0.954 54.740 56.287 -0.988 0.000 0.868 114 K CB 1.827 34.066 32.500 -0.435 0.000 1.457 114 K HN 0.843 nan 8.250 nan 0.000 0.426 115 A N 1.851 124.212 122.820 -0.766 0.000 2.312 115 A HA 0.611 4.912 4.320 -0.031 0.000 0.326 115 A C -2.401 174.884 177.584 -0.498 0.000 1.172 115 A CA -1.884 49.696 52.037 -0.762 0.000 0.821 115 A CB 0.265 18.620 19.000 -1.075 0.000 1.166 115 A HN 0.619 nan 8.150 nan 0.000 0.493 116 P HA 0.010 nan 4.420 nan 0.000 0.265 116 P C -0.748 176.602 177.300 0.083 0.000 1.187 116 P CA 0.397 63.440 63.100 -0.096 0.000 0.766 116 P CB 0.244 31.864 31.700 -0.135 0.000 0.820 117 F N 2.114 122.072 119.950 0.013 0.000 2.410 117 F HA 0.473 4.984 4.527 -0.026 0.000 0.348 117 F C 1.270 177.016 175.800 -0.089 0.000 1.106 117 F CA 1.195 59.173 58.000 -0.037 0.000 1.163 117 F CB 0.621 39.569 39.000 -0.087 0.000 1.129 117 F HN 0.680 nan 8.300 nan 0.000 0.516 118 G N 3.489 111.785 108.800 -0.841 0.000 2.134 118 G HA2 -0.260 3.682 3.960 -0.031 0.000 0.209 118 G HA3 -0.260 3.682 3.960 -0.031 0.000 0.209 118 G C -0.869 173.538 174.900 -0.822 0.000 0.993 118 G CA -0.127 44.469 45.100 -0.840 0.000 0.669 118 G HN 0.691 nan 8.290 nan 0.000 0.519 119 Y N -1.423 118.675 120.300 -0.336 0.000 2.602 119 Y HA 0.706 5.236 4.550 -0.034 0.000 0.342 119 Y C 0.040 175.802 175.900 -0.229 0.000 1.029 119 Y CA -1.571 56.399 58.100 -0.217 0.000 1.080 119 Y CB 1.083 39.495 38.460 -0.081 0.000 1.284 119 Y HN 0.064 nan 8.280 nan 0.000 0.485 120 Y N 1.625 122.021 120.300 0.159 0.000 2.336 120 Y HA 0.403 4.939 4.550 -0.023 0.000 0.335 120 Y C -0.297 175.709 175.900 0.176 0.000 1.046 120 Y CA -0.675 57.497 58.100 0.121 0.000 1.198 120 Y CB 0.788 39.307 38.460 0.097 0.000 1.182 120 Y HN 0.260 nan 8.280 nan 0.000 0.502 121 K N 2.550 123.167 120.400 0.362 0.000 2.443 121 K HA 0.776 5.078 4.320 -0.031 0.000 0.252 121 K C -0.915 175.957 176.600 0.453 0.000 0.933 121 K CA -0.941 55.575 56.287 0.382 0.000 0.792 121 K CB 2.108 34.826 32.500 0.364 0.000 1.185 121 K HN 0.651 nan 8.250 nan 0.000 0.425 122 A N 2.742 125.786 122.820 0.373 0.000 2.302 122 A HA 0.787 5.089 4.320 -0.031 0.000 0.285 122 A C -0.689 177.172 177.584 0.462 0.000 1.105 122 A CA -0.308 51.902 52.037 0.288 0.000 0.816 122 A CB -0.015 19.079 19.000 0.157 0.000 1.067 122 A HN 0.685 nan 8.150 nan 0.000 0.489 123 F N -1.126 118.989 119.950 0.274 0.000 2.668 123 F HA 0.773 5.299 4.527 -0.001 0.000 0.309 123 F C -1.006 174.921 175.800 0.212 0.000 1.117 123 F CA -1.099 57.088 58.000 0.312 0.000 0.951 123 F CB 1.538 40.796 39.000 0.430 0.000 1.323 123 F HN 0.451 nan 8.300 nan 0.000 0.451 124 K N 3.217 123.871 120.400 0.425 0.000 2.443 124 K HA 0.752 5.053 4.320 -0.031 0.000 0.252 124 K C -1.699 175.174 176.600 0.456 0.000 0.933 124 K CA -0.741 55.730 56.287 0.308 0.000 0.792 124 K CB 3.013 35.667 32.500 0.258 0.000 1.185 124 K HN 0.847 nan 8.250 nan 0.000 0.425 125 I N 0.217 120.971 120.570 0.306 0.000 2.994 125 I HA 0.366 4.518 4.170 -0.031 0.000 0.306 125 I C -1.474 174.518 176.117 -0.208 0.000 1.195 125 I CA -0.453 60.877 61.300 0.050 0.000 1.001 125 I CB 2.427 40.551 38.000 0.207 0.000 1.244 125 I HN 0.579 nan 8.210 nan 0.000 0.437 126 S N 5.779 121.142 115.700 -0.560 0.000 2.746 126 S HA 0.310 4.762 4.470 -0.031 0.000 0.273 126 S C -0.923 173.478 174.600 -0.332 0.000 1.172 126 S CA -0.514 57.418 58.200 -0.447 0.000 1.116 126 S CB 0.563 63.368 63.200 -0.658 0.000 1.057 126 S HN 0.733 nan 8.310 nan 0.000 0.483 127 C N 6.095 125.278 119.300 -0.194 0.000 2.576 127 C HA 0.402 4.844 4.460 -0.031 0.000 0.401 127 C C 1.699 176.554 174.990 -0.226 0.000 1.314 127 C CA -0.141 58.775 59.018 -0.171 0.000 1.855 127 C CB -0.739 26.943 27.740 -0.095 0.000 2.537 127 C HN 1.075 nan 8.230 nan 0.000 0.578 128 K N 3.385 123.596 120.400 -0.314 0.000 2.211 128 K HA 0.015 4.317 4.320 -0.031 0.000 0.204 128 K C 1.663 177.922 176.600 -0.568 0.000 1.047 128 K CA 1.241 57.232 56.287 -0.494 0.000 0.935 128 K CB -0.202 31.894 32.500 -0.674 0.000 0.728 128 K HN 1.189 nan 8.250 nan 0.000 0.452 129 G N 1.767 110.364 108.800 -0.339 0.000 2.148 129 G HA2 -0.235 3.707 3.960 -0.031 0.000 0.254 129 G HA3 -0.235 3.707 3.960 -0.031 0.000 0.254 129 G C -0.117 174.708 174.900 -0.124 0.000 0.981 129 G CA 0.252 45.232 45.100 -0.200 0.000 0.670 129 G HN 0.311 nan 8.290 nan 0.000 0.528 130 H N -0.031 119.045 119.070 0.010 0.000 2.544 130 H HA 0.282 4.821 4.556 -0.028 0.000 0.365 130 H C -0.716 174.630 175.328 0.030 0.000 1.268 130 H CA -1.329 54.734 56.048 0.025 0.000 1.400 130 H CB -0.189 29.601 29.762 0.046 0.000 1.538 130 H HN -0.007 nan 8.280 nan 0.000 0.597 131 P HA -0.166 nan 4.420 nan 0.000 0.219 131 P C 0.806 178.150 177.300 0.072 0.000 1.158 131 P CA 1.631 64.784 63.100 0.089 0.000 0.895 131 P CB 0.233 31.971 31.700 0.065 0.000 0.792 132 L N -2.846 118.430 121.223 0.089 0.000 2.965 132 L HA 0.344 4.666 4.340 -0.031 0.000 0.254 132 L C 1.636 178.548 176.870 0.070 0.000 1.220 132 L CA -0.175 54.700 54.840 0.057 0.000 1.023 132 L CB -0.160 41.919 42.059 0.033 0.000 1.355 132 L HN -0.109 nan 8.230 nan 0.000 0.545 133 A N -0.136 122.743 122.820 0.100 0.000 2.167 133 A HA 0.049 4.350 4.320 -0.031 0.000 0.214 133 A C 0.672 178.288 177.584 0.054 0.000 1.151 133 A CA 0.737 52.838 52.037 0.108 0.000 0.735 133 A CB -0.014 19.020 19.000 0.055 0.000 0.802 133 A HN 0.436 nan 8.150 nan 0.000 0.467 134 E N -0.371 119.847 120.200 0.031 0.000 2.283 134 E HA 0.632 4.964 4.350 -0.031 0.000 0.258 134 E C -1.676 174.930 176.600 0.010 0.000 0.893 134 E CA -0.230 56.179 56.400 0.015 0.000 0.798 134 E CB 1.637 31.340 29.700 0.005 0.000 1.242 134 E HN 0.289 nan 8.360 nan 0.000 0.414 135 L N 1.473 122.699 121.223 0.005 0.000 2.434 135 L HA 0.549 4.870 4.340 -0.031 0.000 0.260 135 L C -0.466 176.403 176.870 -0.002 0.000 0.983 135 L CA -0.931 53.909 54.840 0.000 0.000 0.820 135 L CB 2.316 44.371 42.059 -0.005 0.000 1.361 135 L HN 0.498 nan 8.230 nan 0.000 0.410 136 S N 1.265 116.965 115.700 -0.001 0.000 2.566 136 S HA 0.827 5.279 4.470 -0.031 0.000 0.298 136 S C -0.849 173.752 174.600 0.002 0.000 1.083 136 S CA -1.015 57.186 58.200 0.001 0.000 0.978 136 S CB 2.543 65.744 63.200 0.002 0.000 1.073 136 S HN 0.530 nan 8.310 nan 0.000 0.491 137 R N 1.039 121.542 120.500 0.005 0.000 2.574 137 R HA 0.537 4.858 4.340 -0.031 0.000 0.288 137 R C -1.271 175.036 176.300 0.012 0.000 1.004 137 R CA -0.468 55.635 56.100 0.005 0.000 0.895 137 R CB 1.892 32.191 30.300 -0.001 0.000 1.191 137 R HN 0.784 nan 8.270 nan 0.000 0.444 138 T N 4.079 118.640 114.554 0.012 0.000 2.758 138 T HA 0.587 4.918 4.350 -0.031 0.000 0.285 138 T C 0.256 174.964 174.700 0.013 0.000 0.981 138 T CA -0.348 61.762 62.100 0.016 0.000 0.965 138 T CB 0.657 69.535 68.868 0.016 0.000 0.927 138 T HN 0.332 nan 8.240 nan 0.000 0.448 139 I N 4.464 125.043 120.570 0.016 0.000 2.439 139 I HA 0.600 4.751 4.170 -0.031 0.000 0.285 139 I C -0.239 175.886 176.117 0.014 0.000 1.021 139 I CA -1.137 60.171 61.300 0.012 0.000 1.091 139 I CB 1.615 39.622 38.000 0.011 0.000 1.242 139 I HN 0.357 nan 8.210 nan 0.000 0.439 140 V N 3.508 123.429 119.914 0.012 0.000 3.078 140 V HA 0.705 4.807 4.120 -0.031 0.000 0.311 140 V C -2.891 173.208 176.094 0.008 0.000 1.138 140 V CA -2.699 59.608 62.300 0.011 0.000 1.007 140 V CB 1.808 33.639 31.823 0.012 0.000 1.045 140 V HN 0.380 nan 8.190 nan 0.000 0.432 141 P HA 0.119 nan 4.420 nan 0.000 0.267 141 P C 0.716 178.019 177.300 0.005 0.000 1.200 141 P CA 0.190 63.293 63.100 0.005 0.000 0.772 141 P CB 0.533 32.236 31.700 0.005 0.000 0.855 142 E N 2.910 123.113 120.200 0.004 0.000 2.209 142 E HA -0.233 4.098 4.350 -0.031 0.000 0.196 142 E C 1.343 177.945 176.600 0.004 0.000 0.993 142 E CA 1.359 57.762 56.400 0.004 0.000 0.819 142 E CB 0.143 29.845 29.700 0.003 0.000 0.745 142 E HN 0.624 nan 8.360 nan 0.000 0.477 143 E N -0.646 119.557 120.200 0.004 0.000 2.285 143 E HA -0.039 4.293 4.350 -0.031 0.000 0.194 143 E C 1.449 178.052 176.600 0.005 0.000 0.997 143 E CA 0.850 57.252 56.400 0.004 0.000 0.845 143 E CB 0.005 29.706 29.700 0.003 0.000 0.782 143 E HN 0.141 nan 8.360 nan 0.000 0.491 144 A N 0.661 123.484 122.820 0.005 0.000 2.308 144 A HA 0.336 4.637 4.320 -0.031 0.000 0.217 144 A C 0.575 178.163 177.584 0.007 0.000 1.216 144 A CA -0.027 52.014 52.037 0.007 0.000 0.864 144 A CB -0.032 18.972 19.000 0.008 0.000 0.902 144 A HN 0.139 nan 8.150 nan 0.000 0.499 145 R N 0.000 120.504 120.500 0.006 0.000 2.786 145 R HA 0.000 4.322 4.340 -0.031 0.000 0.208 145 R CA 0.000 56.104 56.100 0.006 0.000 0.921 145 R CB 0.000 30.305 30.300 0.008 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535