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 2hl2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 R N 3.064 123.606 120.500 0.071 0.000 2.439 2 R HA 0.749 5.063 4.340 -0.044 0.000 0.310 2 R C -1.453 174.914 176.300 0.113 0.000 0.955 2 R CA -0.710 55.440 56.100 0.082 0.000 0.853 2 R CB 2.380 32.729 30.300 0.082 0.000 1.171 2 R HN 0.520 nan 8.270 nan 0.000 0.449 3 V N 4.203 124.177 119.914 0.099 0.000 2.667 3 V HA 0.447 4.541 4.120 -0.044 0.000 0.308 3 V C -0.682 175.482 176.094 0.116 0.000 1.048 3 V CA -0.930 61.437 62.300 0.112 0.000 0.928 3 V CB 1.993 33.859 31.823 0.072 0.000 1.004 3 V HN 0.483 nan 8.190 nan 0.000 0.444 4 L N 5.559 126.874 121.223 0.153 0.000 2.415 4 L HA 0.576 4.890 4.340 -0.044 0.000 0.268 4 L C -0.984 175.978 176.870 0.152 0.000 0.984 4 L CA 0.060 54.992 54.840 0.153 0.000 0.853 4 L CB 1.160 43.324 42.059 0.176 0.000 1.215 4 L HN 0.540 nan 8.230 nan 0.000 0.419 5 L N 6.438 127.712 121.223 0.085 0.000 2.257 5 L HA 0.525 4.839 4.340 -0.044 0.000 0.290 5 L C -0.512 176.394 176.870 0.060 0.000 1.044 5 L CA -0.190 54.677 54.840 0.045 0.000 0.810 5 L CB 1.104 43.170 42.059 0.012 0.000 1.193 5 L HN 0.528 nan 8.230 nan 0.000 0.425 6 I N 2.844 123.448 120.570 0.057 0.000 2.439 6 I HA 0.186 4.330 4.170 -0.044 0.000 0.283 6 I C -0.034 176.134 176.117 0.084 0.000 1.023 6 I CA -0.498 60.846 61.300 0.073 0.000 1.100 6 I CB 1.568 39.629 38.000 0.101 0.000 1.238 6 I HN 0.616 nan 8.210 nan 0.000 0.445 7 H N 6.093 125.151 119.070 -0.021 0.000 3.086 7 H HA 0.279 4.809 4.556 -0.044 0.000 0.265 7 H C -0.553 174.748 175.328 -0.045 0.000 1.092 7 H CA -0.199 55.837 56.048 -0.020 0.000 1.487 7 H CB 0.672 30.441 29.762 0.012 0.000 1.514 7 H HN 0.571 nan 8.280 nan 0.000 0.497 8 S N 3.798 119.481 115.700 -0.028 0.000 2.621 8 S HA 0.062 4.506 4.470 -0.044 0.000 0.302 8 S C 0.682 175.164 174.600 -0.197 0.000 1.093 8 S CA -1.004 57.091 58.200 -0.176 0.000 1.017 8 S CB 1.693 64.784 63.200 -0.181 0.000 1.077 8 S HN 0.721 nan 8.310 nan 0.000 0.517 9 D N 0.116 120.373 120.400 -0.238 0.000 2.224 9 D HA 0.065 4.679 4.640 -0.044 0.000 0.205 9 D C -0.024 176.320 176.300 0.074 0.000 0.965 9 D CA 1.548 55.500 54.000 -0.080 0.000 0.852 9 D CB 0.079 40.870 40.800 -0.014 0.000 0.947 9 D HN 0.690 nan 8.370 nan 0.000 0.494 10 Y N -1.631 118.653 120.300 -0.027 0.000 2.774 10 Y HA 0.501 5.023 4.550 -0.047 0.000 0.346 10 Y C -1.991 173.888 175.900 -0.036 0.000 1.222 10 Y CA -1.639 56.448 58.100 -0.022 0.000 1.088 10 Y CB 0.765 39.216 38.460 -0.015 0.000 1.354 10 Y HN -0.233 nan 8.280 nan 0.000 0.455 11 I N 1.260 121.902 120.570 0.121 0.000 2.656 11 I HA 0.703 4.847 4.170 -0.044 0.000 0.292 11 I C -1.694 174.461 176.117 0.064 0.000 1.144 11 I CA -0.564 60.729 61.300 -0.011 0.000 1.038 11 I CB 2.287 40.078 38.000 -0.349 0.000 1.244 11 I HN 0.864 nan 8.210 nan 0.000 0.420 12 E N 5.866 126.165 120.200 0.165 0.000 2.335 12 E HA 0.484 4.808 4.350 -0.044 0.000 0.280 12 E C -2.123 174.637 176.600 0.268 0.000 0.918 12 E CA -0.566 55.912 56.400 0.130 0.000 0.765 12 E CB 1.955 31.723 29.700 0.115 0.000 1.218 12 E HN 0.558 nan 8.360 nan 0.000 0.425 13 Y N 0.850 121.236 120.300 0.142 0.000 2.669 13 Y HA 0.722 5.244 4.550 -0.047 0.000 0.335 13 Y C -1.337 174.653 175.900 0.150 0.000 1.116 13 Y CA -1.009 57.224 58.100 0.222 0.000 1.081 13 Y CB 1.599 40.207 38.460 0.247 0.000 1.297 13 Y HN 0.426 nan 8.280 nan 0.000 0.484 14 E N 1.170 121.583 120.200 0.354 0.000 2.343 14 E HA 0.436 4.760 4.350 -0.044 0.000 0.286 14 E C -2.079 174.691 176.600 0.283 0.000 0.915 14 E CA -0.793 55.722 56.400 0.192 0.000 0.784 14 E CB 2.463 32.226 29.700 0.105 0.000 1.251 14 E HN 0.706 nan 8.360 nan 0.000 0.407 15 V N 6.029 126.070 119.914 0.210 0.000 2.446 15 V HA 0.074 4.168 4.120 -0.044 0.000 0.276 15 V C 0.852 177.026 176.094 0.133 0.000 1.030 15 V CA 0.269 62.646 62.300 0.129 0.000 1.033 15 V CB 0.681 32.449 31.823 -0.091 0.000 0.993 15 V HN 0.630 nan 8.190 nan 0.000 0.477 16 K N 2.919 123.444 120.400 0.208 0.000 4.310 16 K HA 0.342 4.636 4.320 -0.044 0.000 0.185 16 K C -0.309 176.439 176.600 0.246 0.000 1.134 16 K CA -0.510 55.898 56.287 0.202 0.000 1.860 16 K CB 0.101 32.730 32.500 0.215 0.000 2.614 16 K HN 0.531 nan 8.250 nan 0.000 0.570 17 D N 1.300 121.886 120.400 0.311 0.000 2.348 17 D HA 0.265 4.879 4.640 -0.044 0.000 0.249 17 D C -0.024 176.484 176.300 0.346 0.000 1.110 17 D CA 0.001 54.196 54.000 0.325 0.000 0.967 17 D CB 0.430 41.428 40.800 0.331 0.000 1.139 17 D HN 0.269 nan 8.370 nan 0.000 0.466 18 K N -0.234 120.278 120.400 0.186 0.000 2.237 18 K HA 0.614 4.908 4.320 -0.044 0.000 0.270 18 K C 0.515 176.937 176.600 -0.298 0.000 1.015 18 K CA -0.005 56.225 56.287 -0.095 0.000 0.949 18 K CB 0.711 33.125 32.500 -0.143 0.000 0.976 18 K HN 0.533 nan 8.250 nan 0.000 0.472 19 A N 0.757 123.210 122.820 -0.611 0.000 2.431 19 A HA 0.525 4.819 4.320 -0.044 0.000 0.239 19 A C 0.045 177.387 177.584 -0.404 0.000 1.230 19 A CA 0.251 51.796 52.037 -0.820 0.000 0.928 19 A CB 0.175 18.448 19.000 -1.211 0.000 1.006 19 A HN 0.529 nan 8.150 nan 0.000 0.520 20 L N -2.399 118.625 121.223 -0.332 0.000 2.277 20 L HA 0.543 4.857 4.340 -0.044 0.000 0.254 20 L C 0.979 177.756 176.870 -0.156 0.000 1.044 20 L CA -0.349 54.367 54.840 -0.207 0.000 0.842 20 L CB 1.574 43.520 42.059 -0.188 0.000 1.422 20 L HN -0.049 nan 8.230 nan 0.000 0.422 21 K N 0.043 120.386 120.400 -0.095 0.000 2.116 21 K HA 0.182 4.476 4.320 -0.044 0.000 0.203 21 K C -0.049 176.510 176.600 -0.069 0.000 1.052 21 K CA 1.180 57.428 56.287 -0.065 0.000 0.952 21 K CB 0.104 32.580 32.500 -0.039 0.000 0.729 21 K HN 0.367 nan 8.250 nan 0.000 0.446 22 N N 1.157 119.814 118.700 -0.071 0.000 2.790 22 N HA 0.198 4.911 4.740 -0.044 0.000 0.256 22 N C -2.749 172.718 175.510 -0.071 0.000 1.409 22 N CA -0.994 52.021 53.050 -0.059 0.000 0.799 22 N CB 1.418 39.887 38.487 -0.030 0.000 1.170 22 N HN 0.111 nan 8.380 nan 0.000 0.507 23 P HA 0.085 nan 4.420 nan 0.000 0.274 23 P C -0.021 177.264 177.300 -0.026 0.000 1.237 23 P CA -0.276 62.692 63.100 -0.220 0.000 0.793 23 P CB 1.411 32.603 31.700 -0.848 0.000 0.977 24 E N 3.242 123.522 120.200 0.133 0.000 2.614 24 E HA -0.015 4.309 4.350 -0.044 0.000 0.245 24 E C -1.627 175.112 176.600 0.231 0.000 1.039 24 E CA -1.304 55.194 56.400 0.163 0.000 0.948 24 E CB -0.121 29.697 29.700 0.198 0.000 0.937 24 E HN 0.235 nan 8.360 nan 0.000 0.498 25 P HA 0.004 nan 4.420 nan 0.000 0.265 25 P C -0.287 177.084 177.300 0.119 0.000 1.193 25 P CA 0.459 63.646 63.100 0.145 0.000 0.765 25 P CB 0.317 32.065 31.700 0.079 0.000 0.823 26 I N -0.668 119.963 120.570 0.102 0.000 2.689 26 I HA 0.540 4.684 4.170 -0.044 0.000 0.299 26 I C -0.011 176.117 176.117 0.018 0.000 1.059 26 I CA -1.124 60.196 61.300 0.033 0.000 1.055 26 I CB 2.351 40.327 38.000 -0.041 0.000 1.243 26 I HN 0.212 nan 8.210 nan 0.000 0.425 27 S N 1.931 117.639 115.700 0.013 0.000 2.669 27 S HA 0.229 4.673 4.470 -0.044 0.000 0.270 27 S C 0.826 175.428 174.600 0.003 0.000 1.225 27 S CA -0.269 57.939 58.200 0.012 0.000 0.991 27 S CB 1.760 64.969 63.200 0.016 0.000 0.987 27 S HN 0.834 nan 8.310 nan 0.000 0.552 28 E N 0.939 121.142 120.200 0.005 0.000 2.086 28 E HA -0.250 4.074 4.350 -0.044 0.000 0.200 28 E C 1.325 177.923 176.600 -0.003 0.000 1.012 28 E CA 1.991 58.391 56.400 -0.001 0.000 0.812 28 E CB -0.492 29.209 29.700 0.002 0.000 0.743 28 E HN 0.689 nan 8.360 nan 0.000 0.453 29 D N -0.661 119.741 120.400 0.004 0.000 2.158 29 D HA -0.170 4.443 4.640 -0.044 0.000 0.197 29 D C 1.775 178.083 176.300 0.013 0.000 0.995 29 D CA 1.293 55.297 54.000 0.007 0.000 0.846 29 D CB -0.110 40.700 40.800 0.017 0.000 0.941 29 D HN 0.372 nan 8.370 nan 0.000 0.456 30 M N 0.020 119.635 119.600 0.025 0.000 2.562 30 M HA -0.034 4.420 4.480 -0.044 0.000 0.257 30 M C 1.823 178.172 176.300 0.082 0.000 1.099 30 M CA 0.520 55.859 55.300 0.065 0.000 1.099 30 M CB 0.153 32.774 32.600 0.034 0.000 1.427 30 M HN -0.176 nan 8.290 nan 0.000 0.489 31 K N 1.364 121.768 120.400 0.007 0.000 2.360 31 K HA -0.123 4.171 4.320 -0.044 0.000 0.201 31 K C 0.311 176.911 176.600 0.000 0.000 1.046 31 K CA 0.892 57.173 56.287 -0.010 0.000 0.940 31 K CB -0.056 32.426 32.500 -0.031 0.000 0.748 31 K HN 0.486 nan 8.250 nan 0.000 0.465 32 R N -2.152 118.270 120.500 -0.130 0.000 2.709 32 R HA 0.532 4.846 4.340 -0.044 0.000 0.270 32 R C -0.913 175.037 176.300 -0.583 0.000 1.038 32 R CA -0.986 54.793 56.100 -0.534 0.000 0.872 32 R CB 1.119 31.238 30.300 -0.302 0.000 1.259 32 R HN 0.003 nan 8.270 nan 0.000 0.473 33 G N 0.388 108.637 108.800 -0.917 0.000 2.559 33 G HA2 0.609 4.542 3.960 -0.044 0.000 0.291 33 G HA3 0.609 4.542 3.960 -0.044 0.000 0.291 33 G C -1.887 172.877 174.900 -0.226 0.000 1.424 33 G CA -0.992 43.900 45.100 -0.347 0.000 0.786 33 G HN 0.612 nan 8.290 nan 0.000 0.485 34 R N -0.415 120.074 120.500 -0.019 0.000 2.604 34 R HA 0.696 5.010 4.340 -0.044 0.000 0.270 34 R C -1.742 174.608 176.300 0.084 0.000 1.052 34 R CA -0.771 55.335 56.100 0.010 0.000 0.902 34 R CB 2.063 32.350 30.300 -0.021 0.000 1.233 34 R HN 0.639 nan 8.270 nan 0.000 0.455 35 M N 2.356 122.005 119.600 0.082 0.000 2.446 35 M HA 0.421 4.875 4.480 -0.044 0.000 0.294 35 M C -1.401 174.977 176.300 0.129 0.000 1.158 35 M CA -0.385 54.993 55.300 0.130 0.000 0.899 35 M CB 2.564 35.290 32.600 0.211 0.000 1.687 35 M HN 0.647 nan 8.290 nan 0.000 0.455 36 E N 1.049 121.328 120.200 0.132 0.000 2.316 36 E HA 0.320 4.644 4.350 -0.044 0.000 0.258 36 E C -0.823 175.854 176.600 0.128 0.000 0.952 36 E CA -0.782 55.704 56.400 0.143 0.000 0.818 36 E CB 1.056 30.826 29.700 0.117 0.000 1.260 36 E HN 0.575 nan 8.360 nan 0.000 0.416 37 E N 0.040 120.309 120.200 0.115 0.000 2.103 37 E HA -0.193 4.131 4.350 -0.044 0.000 0.186 37 E C -0.913 175.791 176.600 0.173 0.000 1.392 37 E CA 0.668 57.143 56.400 0.124 0.000 0.691 37 E CB -1.398 28.375 29.700 0.122 0.000 1.068 37 E HN 0.210 nan 8.360 nan 0.000 0.328 38 V N 0.652 120.665 119.914 0.164 0.000 2.960 38 V HA 0.574 4.668 4.120 -0.044 0.000 0.315 38 V C -0.828 175.393 176.094 0.211 0.000 1.087 38 V CA -1.185 61.216 62.300 0.170 0.000 0.982 38 V CB 2.152 34.057 31.823 0.138 0.000 1.039 38 V HN 0.274 nan 8.190 nan 0.000 0.437 39 L N 6.239 127.532 121.223 0.117 0.000 2.264 39 L HA 0.612 4.925 4.340 -0.044 0.000 0.287 39 L C -0.565 176.309 176.870 0.007 0.000 1.039 39 L CA 0.204 55.073 54.840 0.048 0.000 0.829 39 L CB 1.179 43.179 42.059 -0.099 0.000 1.211 39 L HN 0.496 nan 8.230 nan 0.000 0.427 40 V N 4.662 124.558 119.914 -0.031 0.000 2.546 40 V HA 0.698 4.792 4.120 -0.044 0.000 0.284 40 V C 0.580 176.545 176.094 -0.216 0.000 1.050 40 V CA -0.129 62.082 62.300 -0.149 0.000 0.981 40 V CB 1.089 32.705 31.823 -0.345 0.000 0.990 40 V HN 0.933 nan 8.190 nan 0.000 0.474 41 A N 5.170 127.854 122.820 -0.228 0.000 2.409 41 A HA 0.738 5.032 4.320 -0.044 0.000 0.300 41 A C -0.841 176.641 177.584 -0.169 0.000 1.273 41 A CA -0.404 51.542 52.037 -0.151 0.000 0.774 41 A CB 0.058 19.025 19.000 -0.056 0.000 1.144 41 A HN 0.585 nan 8.150 nan 0.000 0.472 42 F N 2.309 122.251 119.950 -0.013 0.000 2.445 42 F HA 0.492 4.995 4.527 -0.040 0.000 0.359 42 F C 0.370 176.240 175.800 0.116 0.000 1.101 42 F CA -0.033 57.961 58.000 -0.011 0.000 1.177 42 F CB 0.889 39.660 39.000 -0.383 0.000 1.110 42 F HN 0.344 nan 8.300 nan 0.000 0.522 43 I N 2.340 123.116 120.570 0.342 0.000 2.466 43 I HA 0.266 4.410 4.170 -0.044 0.000 0.289 43 I C -0.446 175.823 176.117 0.254 0.000 1.026 43 I CA -0.480 60.967 61.300 0.246 0.000 1.078 43 I CB 1.970 40.062 38.000 0.153 0.000 1.249 43 I HN 0.352 nan 8.210 nan 0.000 0.429 44 S N 4.952 120.771 115.700 0.197 0.000 2.532 44 S HA 0.354 4.798 4.470 -0.044 0.000 0.318 44 S C -0.161 174.496 174.600 0.096 0.000 1.083 44 S CA -0.535 57.746 58.200 0.134 0.000 1.131 44 S CB 0.941 64.202 63.200 0.101 0.000 0.973 44 S HN 0.294 nan 8.310 nan 0.000 0.468 45 V N 4.697 124.669 119.914 0.096 0.000 2.521 45 V HA 0.149 4.243 4.120 -0.044 0.000 0.286 45 V C 0.561 176.685 176.094 0.049 0.000 1.034 45 V CA 0.013 62.356 62.300 0.072 0.000 1.045 45 V CB 0.273 32.143 31.823 0.078 0.000 0.974 45 V HN 0.738 nan 8.190 nan 0.000 0.480 46 E N 2.999 123.221 120.200 0.036 0.000 2.227 46 E HA 0.288 4.612 4.350 -0.044 0.000 0.268 46 E C 0.566 177.176 176.600 0.017 0.000 0.990 46 E CA -0.879 55.535 56.400 0.024 0.000 0.856 46 E CB 1.365 31.078 29.700 0.023 0.000 1.159 46 E HN 0.479 nan 8.360 nan 0.000 0.401 47 K N 1.336 121.742 120.400 0.011 0.000 2.089 47 K HA -0.203 4.091 4.320 -0.044 0.000 0.210 47 K C 1.688 178.292 176.600 0.006 0.000 1.048 47 K CA 2.165 58.456 56.287 0.006 0.000 0.926 47 K CB -0.758 31.743 32.500 0.003 0.000 0.714 47 K HN 0.483 nan 8.250 nan 0.000 0.448 48 V N -1.184 118.735 119.914 0.008 0.000 2.720 48 V HA -0.159 3.935 4.120 -0.044 0.000 0.256 48 V C 1.206 177.304 176.094 0.007 0.000 1.082 48 V CA 2.137 64.442 62.300 0.007 0.000 1.101 48 V CB -0.618 31.210 31.823 0.009 0.000 0.693 48 V HN 0.192 nan 8.190 nan 0.000 0.479 49 D N 0.913 121.319 120.400 0.009 0.000 2.348 49 D HA -0.088 4.526 4.640 -0.044 0.000 0.216 49 D C 1.983 178.285 176.300 0.003 0.000 0.970 49 D CA 1.158 55.163 54.000 0.009 0.000 0.889 49 D CB -0.032 40.777 40.800 0.014 0.000 0.912 49 D HN 0.701 nan 8.370 nan 0.000 0.524 50 E N 0.690 120.891 120.200 0.001 0.000 2.418 50 E HA -0.090 4.233 4.350 -0.044 0.000 0.197 50 E C 1.744 178.342 176.600 -0.004 0.000 1.026 50 E CA 0.421 56.819 56.400 -0.004 0.000 0.862 50 E CB 0.220 29.917 29.700 -0.005 0.000 0.799 50 E HN 0.083 nan 8.360 nan 0.000 0.518 51 K N 0.877 121.276 120.400 -0.001 0.000 2.031 51 K HA -0.022 4.272 4.320 -0.044 0.000 0.205 51 K C 0.931 177.529 176.600 -0.002 0.000 1.049 51 K CA 0.749 57.035 56.287 -0.002 0.000 0.939 51 K CB -0.023 32.477 32.500 0.000 0.000 0.717 51 K HN -0.007 nan 8.250 nan 0.000 0.438 52 N N -0.037 118.662 118.700 -0.001 0.000 2.725 52 N HA 0.190 4.904 4.740 -0.044 0.000 0.248 52 N C -2.495 173.015 175.510 -0.000 0.000 1.402 52 N CA -1.718 51.332 53.050 -0.001 0.000 0.766 52 N CB 1.287 39.774 38.487 0.001 0.000 1.223 52 N HN -0.243 nan 8.380 nan 0.000 0.515 53 P HA -0.170 nan 4.420 nan 0.000 0.216 53 P C 1.084 178.383 177.300 -0.002 0.000 1.153 53 P CA 1.151 64.249 63.100 -0.004 0.000 0.858 53 P CB 0.508 32.201 31.700 -0.011 0.000 0.789 54 E N -0.177 120.021 120.200 -0.003 0.000 2.031 54 E HA -0.259 4.065 4.350 -0.044 0.000 0.193 54 E C 2.133 178.734 176.600 0.002 0.000 0.994 54 E CA 1.177 57.576 56.400 -0.001 0.000 0.800 54 E CB -0.265 29.433 29.700 -0.003 0.000 0.752 54 E HN 0.238 nan 8.360 nan 0.000 0.447 55 E N -0.104 120.097 120.200 0.002 0.000 2.110 55 E HA -0.173 4.151 4.350 -0.044 0.000 0.193 55 E C 2.041 178.645 176.600 0.007 0.000 0.988 55 E CA 1.323 57.726 56.400 0.005 0.000 0.804 55 E CB 0.139 29.841 29.700 0.004 0.000 0.745 55 E HN 0.161 nan 8.360 nan 0.000 0.458 56 V N 0.422 120.341 119.914 0.008 0.000 2.453 56 V HA -0.185 3.909 4.120 -0.044 0.000 0.247 56 V C 2.353 178.454 176.094 0.013 0.000 1.048 56 V CA 1.730 64.037 62.300 0.011 0.000 1.049 56 V CB -0.201 31.629 31.823 0.012 0.000 0.672 56 V HN 0.254 nan 8.190 nan 0.000 0.457 57 S N 0.235 115.941 115.700 0.010 0.000 2.345 57 S HA -0.058 4.386 4.470 -0.044 0.000 0.220 57 S C 1.923 176.530 174.600 0.012 0.000 1.031 57 S CA 1.376 59.583 58.200 0.012 0.000 0.996 57 S CB -0.328 62.877 63.200 0.008 0.000 0.882 57 S HN 0.447 nan 8.310 nan 0.000 0.445 58 L N 1.301 122.530 121.223 0.010 0.000 2.079 58 L HA -0.150 4.164 4.340 -0.044 0.000 0.210 58 L C 2.569 179.447 176.870 0.013 0.000 1.081 58 L CA 1.347 56.193 54.840 0.010 0.000 0.752 58 L CB -0.549 41.514 42.059 0.008 0.000 0.896 58 L HN 0.297 nan 8.230 nan 0.000 0.433 59 K N 0.422 120.829 120.400 0.012 0.000 2.025 59 K HA -0.155 4.139 4.320 -0.044 0.000 0.207 59 K C 2.191 178.799 176.600 0.014 0.000 1.049 59 K CA 1.331 57.625 56.287 0.013 0.000 0.933 59 K CB -0.073 32.434 32.500 0.013 0.000 0.714 59 K HN 0.259 nan 8.250 nan 0.000 0.438 60 A N 1.082 123.911 122.820 0.015 0.000 1.969 60 A HA -0.104 4.190 4.320 -0.044 0.000 0.218 60 A C 2.017 179.606 177.584 0.008 0.000 1.169 60 A CA 1.184 53.230 52.037 0.014 0.000 0.635 60 A CB -0.502 18.510 19.000 0.020 0.000 0.810 60 A HN 0.320 nan 8.150 nan 0.000 0.445 61 I N -0.739 119.837 120.570 0.011 0.000 2.179 61 I HA -0.226 3.918 4.170 -0.044 0.000 0.242 61 I C 2.540 178.666 176.117 0.016 0.000 1.088 61 I CA 1.765 63.072 61.300 0.012 0.000 1.357 61 I CB -0.246 37.767 38.000 0.021 0.000 1.051 61 I HN 0.324 nan 8.210 nan 0.000 0.409 62 E N 0.933 121.145 120.200 0.020 0.000 2.150 62 E HA -0.208 4.116 4.350 -0.044 0.000 0.193 62 E C 2.006 178.615 176.600 0.015 0.000 0.985 62 E CA 1.207 57.623 56.400 0.026 0.000 0.814 62 E CB 0.001 29.715 29.700 0.023 0.000 0.752 62 E HN 0.246 nan 8.360 nan 0.000 0.466 63 E N -0.277 119.927 120.200 0.006 0.000 2.216 63 E HA -0.040 4.284 4.350 -0.044 0.000 0.192 63 E C 1.830 178.416 176.600 -0.022 0.000 0.988 63 E CA 0.296 56.695 56.400 -0.002 0.000 0.834 63 E CB 0.067 29.770 29.700 0.004 0.000 0.772 63 E HN 0.330 nan 8.360 nan 0.000 0.479 64 I N 0.527 121.073 120.570 -0.040 0.000 2.333 64 I HA -0.126 4.018 4.170 -0.044 0.000 0.246 64 I C 2.087 178.110 176.117 -0.157 0.000 1.106 64 I CA 0.728 61.973 61.300 -0.091 0.000 1.411 64 I CB -1.057 36.881 38.000 -0.103 0.000 1.082 64 I HN -0.055 nan 8.210 nan 0.000 0.420 65 S N 0.851 116.480 115.700 -0.118 0.000 2.356 65 S HA -0.206 4.237 4.470 -0.044 0.000 0.223 65 S C 2.005 176.606 174.600 0.002 0.000 1.032 65 S CA 1.258 59.405 58.200 -0.089 0.000 1.005 65 S CB -0.254 63.048 63.200 0.169 0.000 0.867 65 S HN 0.355 nan 8.310 nan 0.000 0.449 66 K N 0.991 121.400 120.400 0.014 0.000 2.044 66 K HA -0.137 4.156 4.320 -0.044 0.000 0.210 66 K C 1.873 178.470 176.600 -0.005 0.000 1.049 66 K CA 1.591 57.890 56.287 0.021 0.000 0.927 66 K CB -0.293 32.215 32.500 0.013 0.000 0.713 66 K HN 0.196 nan 8.250 nan 0.000 0.443 67 V N 0.773 120.662 119.914 -0.041 0.000 2.667 67 V HA -0.160 3.934 4.120 -0.044 0.000 0.252 67 V C 2.228 178.259 176.094 -0.106 0.000 1.065 67 V CA 1.678 63.941 62.300 -0.062 0.000 1.083 67 V CB -0.374 31.411 31.823 -0.064 0.000 0.692 67 V HN 0.439 nan 8.190 nan 0.000 0.468 68 A N -0.572 122.161 122.820 -0.145 0.000 2.066 68 A HA -0.112 4.182 4.320 -0.044 0.000 0.218 68 A C 2.195 179.774 177.584 -0.010 0.000 1.157 68 A CA 1.134 53.059 52.037 -0.187 0.000 0.670 68 A CB -0.205 18.482 19.000 -0.522 0.000 0.804 68 A HN 0.506 nan 8.150 nan 0.000 0.453 69 E N 0.115 120.343 120.200 0.047 0.000 2.014 69 E HA -0.164 4.160 4.350 -0.044 0.000 0.190 69 E C 2.148 178.760 176.600 0.020 0.000 0.980 69 E CA 1.166 57.612 56.400 0.077 0.000 0.807 69 E CB -0.676 29.071 29.700 0.078 0.000 0.770 69 E HN 0.747 nan 8.360 nan 0.000 0.451 70 Q N 0.418 120.217 119.800 -0.002 0.000 2.118 70 Q HA -0.175 4.139 4.340 -0.044 0.000 0.211 70 Q C 2.133 178.118 176.000 -0.025 0.000 0.998 70 Q CA 2.260 58.057 55.803 -0.011 0.000 0.872 70 Q CB -0.312 28.418 28.738 -0.013 0.000 0.925 70 Q HN 0.279 nan 8.270 nan 0.000 0.414 71 V N -2.543 117.319 119.914 -0.086 0.000 3.577 71 V HA 0.153 4.247 4.120 -0.044 0.000 0.294 71 V C 0.077 176.109 176.094 -0.103 0.000 1.317 71 V CA 0.017 62.234 62.300 -0.139 0.000 1.169 71 V CB -0.575 30.979 31.823 -0.448 0.000 1.011 71 V HN 0.309 nan 8.190 nan 0.000 0.426 72 K N 0.171 120.552 120.400 -0.032 0.000 3.035 72 K HA -0.186 4.108 4.320 -0.044 0.000 0.262 72 K C 0.463 177.091 176.600 0.046 0.000 1.024 72 K CA 0.625 56.930 56.287 0.030 0.000 0.748 72 K CB -1.868 30.664 32.500 0.054 0.000 1.247 72 K HN 0.963 nan 8.250 nan 0.000 0.482 73 A N 0.849 123.659 122.820 -0.018 0.000 2.328 73 A HA 0.299 4.593 4.320 -0.044 0.000 0.284 73 A C 1.033 178.711 177.584 0.157 0.000 1.160 73 A CA -0.329 51.726 52.037 0.030 0.000 0.818 73 A CB 0.906 19.828 19.000 -0.128 0.000 1.087 73 A HN 0.346 nan 8.150 nan 0.000 0.504 74 E N 2.008 122.318 120.200 0.184 0.000 2.216 74 E HA 0.005 4.329 4.350 -0.044 0.000 0.192 74 E C -0.026 176.751 176.600 0.294 0.000 0.973 74 E CA 0.735 57.282 56.400 0.245 0.000 0.851 74 E CB 0.159 29.949 29.700 0.150 0.000 0.804 74 E HN 0.754 nan 8.360 nan 0.000 0.477 75 N N 0.096 118.912 118.700 0.195 0.000 2.405 75 N HA 0.301 5.015 4.740 -0.044 0.000 0.299 75 N C -1.206 174.363 175.510 0.097 0.000 1.075 75 N CA -0.473 52.679 53.050 0.170 0.000 0.884 75 N CB 2.331 40.917 38.487 0.165 0.000 1.194 75 N HN -0.175 nan 8.380 nan 0.000 0.491 76 V N 1.859 121.817 119.914 0.072 0.000 2.656 76 V HA 0.460 4.554 4.120 -0.044 0.000 0.307 76 V C -1.105 175.061 176.094 0.119 0.000 1.051 76 V CA -0.845 61.456 62.300 0.002 0.000 0.893 76 V CB 1.811 33.525 31.823 -0.182 0.000 0.999 76 V HN 0.607 nan 8.190 nan 0.000 0.426 77 F N 4.347 124.278 119.950 -0.032 0.000 2.493 77 F HA 0.688 5.189 4.527 -0.043 0.000 0.329 77 F C -0.340 175.414 175.800 -0.076 0.000 1.126 77 F CA -0.618 57.371 58.000 -0.018 0.000 0.937 77 F CB 1.760 40.751 39.000 -0.015 0.000 1.146 77 F HN 0.260 nan 8.300 nan 0.000 0.442 78 V N 7.222 126.898 119.914 -0.396 0.000 2.368 78 V HA 0.071 4.165 4.120 -0.044 0.000 0.266 78 V C -0.966 174.979 176.094 -0.249 0.000 1.045 78 V CA -0.420 61.738 62.300 -0.238 0.000 0.899 78 V CB 0.448 32.152 31.823 -0.198 0.000 1.006 78 V HN 0.617 nan 8.190 nan 0.000 0.470 79 Y N 8.091 128.307 120.300 -0.139 0.000 2.491 79 Y HA 0.445 4.968 4.550 -0.045 0.000 0.334 79 Y C -2.287 173.652 175.900 0.065 0.000 0.969 79 Y CA -3.153 54.906 58.100 -0.069 0.000 1.241 79 Y CB 1.597 39.849 38.460 -0.346 0.000 1.105 79 Y HN 0.529 nan 8.280 nan 0.000 0.503 80 P HA -0.044 nan 4.420 nan 0.000 0.260 80 P C -1.164 176.390 177.300 0.423 0.000 1.207 80 P CA 0.809 64.014 63.100 0.175 0.000 0.780 80 P CB -0.151 31.563 31.700 0.023 0.000 0.789 81 F N 3.426 123.530 119.950 0.258 0.000 2.518 81 F HA 0.551 5.048 4.527 -0.050 0.000 0.323 81 F C 0.609 176.469 175.800 0.100 0.000 1.129 81 F CA -1.109 57.061 58.000 0.284 0.000 0.920 81 F CB 1.604 40.837 39.000 0.389 0.000 1.160 81 F HN 0.286 nan 8.300 nan 0.000 0.440 82 A N 3.339 125.911 122.820 -0.413 0.000 2.275 82 A HA 0.117 4.411 4.320 -0.044 0.000 0.212 82 A C 0.191 177.257 177.584 -0.864 0.000 1.201 82 A CA 0.349 52.039 52.037 -0.578 0.000 0.843 82 A CB -0.862 17.770 19.000 -0.613 0.000 0.873 82 A HN 0.829 nan 8.150 nan 0.000 0.492 83 H N -0.839 117.849 119.070 -0.637 0.000 2.472 83 H HA 0.414 4.950 4.556 -0.034 0.000 0.287 83 H C 0.696 175.965 175.328 -0.097 0.000 1.112 83 H CA -0.061 55.763 56.048 -0.373 0.000 1.021 83 H CB 0.100 29.578 29.762 -0.473 0.000 1.635 83 H HN 0.316 nan 8.280 nan 0.000 0.559 84 L N -1.093 120.164 121.223 0.057 0.000 2.766 84 L HA 0.272 4.586 4.340 -0.044 0.000 0.242 84 L C 0.505 177.412 176.870 0.062 0.000 1.136 84 L CA 0.031 54.947 54.840 0.127 0.000 0.933 84 L CB 0.753 42.936 42.059 0.206 0.000 1.241 84 L HN 0.077 nan 8.230 nan 0.000 0.522 85 S N -1.944 113.763 115.700 0.012 0.000 2.588 85 S HA 0.444 4.888 4.470 -0.044 0.000 0.275 85 S C 0.490 175.076 174.600 -0.023 0.000 1.130 85 S CA -0.404 57.798 58.200 0.004 0.000 0.855 85 S CB 2.092 65.297 63.200 0.009 0.000 1.116 85 S HN -0.026 nan 8.310 nan 0.000 0.472 86 S N 1.449 117.142 115.700 -0.011 0.000 2.427 86 S HA 0.187 4.631 4.470 -0.044 0.000 0.224 86 S C 0.137 174.725 174.600 -0.019 0.000 1.047 86 S CA 0.360 58.550 58.200 -0.016 0.000 0.953 86 S CB -0.134 63.063 63.200 -0.005 0.000 0.824 86 S HN 0.715 nan 8.310 nan 0.000 0.502 87 E N 1.938 122.131 120.200 -0.010 0.000 2.028 87 E HA 0.325 4.649 4.350 -0.044 0.000 0.275 87 E C -0.717 175.878 176.600 -0.008 0.000 1.171 87 E CA -0.060 56.336 56.400 -0.008 0.000 1.186 87 E CB -0.205 29.494 29.700 -0.001 0.000 1.256 87 E HN 0.358 nan 8.360 nan 0.000 0.474 88 L N 0.822 122.034 121.223 -0.019 0.000 2.472 88 L HA 0.366 4.680 4.340 -0.044 0.000 0.260 88 L C 0.753 177.623 176.870 0.001 0.000 1.209 88 L CA -0.580 54.251 54.840 -0.015 0.000 0.817 88 L CB 0.508 42.542 42.059 -0.043 0.000 1.106 88 L HN 0.302 nan 8.230 nan 0.000 0.479 89 A N 1.441 124.272 122.820 0.018 0.000 2.279 89 A HA 0.340 4.633 4.320 -0.044 0.000 0.303 89 A C -0.240 177.361 177.584 0.029 0.000 1.108 89 A CA -0.634 51.415 52.037 0.021 0.000 0.830 89 A CB 0.627 19.642 19.000 0.026 0.000 1.106 89 A HN 0.717 nan 8.150 nan 0.000 0.493 90 K N 1.847 122.256 120.400 0.015 0.000 2.511 90 K HA 0.063 4.357 4.320 -0.044 0.000 0.280 90 K C -1.842 174.775 176.600 0.028 0.000 1.008 90 K CA -0.678 55.617 56.287 0.013 0.000 1.050 90 K CB 0.375 32.873 32.500 -0.003 0.000 0.889 90 K HN 0.302 nan 8.250 nan 0.000 0.484 91 P HA -0.305 nan 4.420 nan 0.000 0.218 91 P C 0.979 178.229 177.300 -0.083 0.000 1.154 91 P CA 2.070 65.240 63.100 0.117 0.000 0.872 91 P CB 0.094 31.867 31.700 0.121 0.000 0.790 92 S N -1.534 114.117 115.700 -0.080 0.000 2.356 92 S HA -0.122 4.322 4.470 -0.044 0.000 0.223 92 S C 1.991 176.507 174.600 -0.141 0.000 1.032 92 S CA 1.590 59.714 58.200 -0.127 0.000 1.005 92 S CB -1.688 61.467 63.200 -0.075 0.000 0.867 92 S HN -0.018 nan 8.310 nan 0.000 0.449 93 V N 2.542 122.404 119.914 -0.086 0.000 2.548 93 V HA -0.025 4.069 4.120 -0.044 0.000 0.249 93 V C 3.076 179.119 176.094 -0.085 0.000 1.055 93 V CA 1.322 63.580 62.300 -0.070 0.000 1.065 93 V CB -1.532 30.272 31.823 -0.033 0.000 0.681 93 V HN 0.650 nan 8.190 nan 0.000 0.462 94 A N -0.168 122.603 122.820 -0.083 0.000 1.851 94 A HA -0.266 4.028 4.320 -0.044 0.000 0.216 94 A C 2.270 179.720 177.584 -0.224 0.000 1.195 94 A CA 2.328 54.339 52.037 -0.045 0.000 0.622 94 A CB -0.543 18.566 19.000 0.183 0.000 0.831 94 A HN 0.449 nan 8.150 nan 0.000 0.444 95 M N -0.850 118.382 119.600 -0.614 0.000 2.144 95 M HA -0.211 4.243 4.480 -0.044 0.000 0.260 95 M C 1.946 178.069 176.300 -0.296 0.000 1.067 95 M CA 2.136 57.028 55.300 -0.680 0.000 1.095 95 M CB -0.450 31.675 32.600 -0.791 0.000 1.365 95 M HN 0.612 nan 8.290 nan 0.000 0.406 96 D N 0.578 120.851 120.400 -0.212 0.000 2.084 96 D HA -0.148 4.466 4.640 -0.044 0.000 0.196 96 D C 1.703 177.960 176.300 -0.071 0.000 0.985 96 D CA 1.298 55.228 54.000 -0.117 0.000 0.826 96 D CB 0.057 40.802 40.800 -0.092 0.000 0.978 96 D HN 0.174 nan 8.370 nan 0.000 0.456 97 I N 0.601 121.136 120.570 -0.058 0.000 2.226 97 I HA -0.211 3.933 4.170 -0.044 0.000 0.245 97 I C 2.516 178.630 176.117 -0.006 0.000 1.100 97 I CA 0.822 62.110 61.300 -0.020 0.000 1.374 97 I CB -1.128 36.871 38.000 -0.003 0.000 1.057 97 I HN 0.216 nan 8.210 nan 0.000 0.413 98 L N 0.557 121.770 121.223 -0.016 0.000 2.131 98 L HA -0.223 4.091 4.340 -0.044 0.000 0.210 98 L C 2.438 179.320 176.870 0.019 0.000 1.092 98 L CA 1.397 56.240 54.840 0.005 0.000 0.759 98 L CB -0.712 41.353 42.059 0.009 0.000 0.903 98 L HN 0.445 nan 8.230 nan 0.000 0.435 99 N N 0.428 119.127 118.700 -0.001 0.000 2.171 99 N HA -0.160 4.554 4.740 -0.044 0.000 0.184 99 N C 2.040 177.599 175.510 0.082 0.000 1.021 99 N CA 0.762 53.847 53.050 0.059 0.000 0.854 99 N CB 0.152 38.646 38.487 0.011 0.000 0.994 99 N HN 0.274 nan 8.380 nan 0.000 0.426 100 R N 0.423 120.942 120.500 0.031 0.000 2.094 100 R HA -0.105 4.209 4.340 -0.044 0.000 0.239 100 R C 2.375 178.694 176.300 0.031 0.000 1.137 100 R CA 1.533 57.645 56.100 0.021 0.000 0.943 100 R CB -0.447 29.856 30.300 0.006 0.000 0.850 100 R HN 0.102 nan 8.270 nan 0.000 0.433 101 V N 0.253 120.193 119.914 0.043 0.000 2.261 101 V HA -0.288 3.806 4.120 -0.044 0.000 0.246 101 V C 1.982 178.119 176.094 0.071 0.000 1.047 101 V CA 1.908 64.235 62.300 0.045 0.000 1.015 101 V CB -0.736 31.112 31.823 0.042 0.000 0.642 101 V HN 0.307 nan 8.190 nan 0.000 0.446 102 Y N 1.399 121.671 120.300 -0.047 0.000 2.014 102 Y HA -0.318 4.207 4.550 -0.042 0.000 0.272 102 Y C 2.758 178.640 175.900 -0.030 0.000 1.164 102 Y CA 2.112 60.176 58.100 -0.059 0.000 1.114 102 Y CB -0.738 37.673 38.460 -0.081 0.000 0.961 102 Y HN 0.228 nan 8.280 nan 0.000 0.489 103 Q N -0.041 119.677 119.800 -0.136 0.000 2.045 103 Q HA -0.172 4.142 4.340 -0.044 0.000 0.206 103 Q C 2.593 178.510 176.000 -0.139 0.000 0.991 103 Q CA 1.691 57.362 55.803 -0.220 0.000 0.851 103 Q CB -1.480 27.214 28.738 -0.074 0.000 0.911 103 Q HN 0.681 nan 8.270 nan 0.000 0.418 104 G N 0.480 109.246 108.800 -0.057 0.000 2.479 104 G HA2 -0.186 3.748 3.960 -0.044 0.000 0.220 104 G HA3 -0.186 3.748 3.960 -0.044 0.000 0.220 104 G C 1.366 176.265 174.900 -0.002 0.000 1.115 104 G CA 0.423 45.508 45.100 -0.024 0.000 0.757 104 G HN 0.195 nan 8.290 nan 0.000 0.560 105 L N 0.177 121.392 121.223 -0.013 0.000 2.131 105 L HA 0.206 4.520 4.340 -0.044 0.000 0.206 105 L C 2.683 179.597 176.870 0.073 0.000 1.087 105 L CA 1.234 56.109 54.840 0.059 0.000 0.767 105 L CB -0.511 41.554 42.059 0.009 0.000 0.917 105 L HN 0.138 nan 8.230 nan 0.000 0.441 106 K N -0.018 120.324 120.400 -0.095 0.000 2.097 106 K HA -0.176 4.118 4.320 -0.044 0.000 0.206 106 K C 1.655 178.216 176.600 -0.064 0.000 1.049 106 K CA 1.545 57.760 56.287 -0.120 0.000 0.933 106 K CB -0.054 32.276 32.500 -0.282 0.000 0.717 106 K HN 0.533 nan 8.250 nan 0.000 0.442 107 E N 0.379 120.543 120.200 -0.060 0.000 2.418 107 E HA -0.099 4.225 4.350 -0.044 0.000 0.197 107 E C 1.517 178.092 176.600 -0.042 0.000 1.026 107 E CA 0.350 56.720 56.400 -0.050 0.000 0.862 107 E CB 0.067 29.740 29.700 -0.044 0.000 0.799 107 E HN 0.051 nan 8.360 nan 0.000 0.518 108 R N 0.344 120.840 120.500 -0.006 0.000 2.276 108 R HA 0.039 4.353 4.340 -0.044 0.000 0.203 108 R C 1.262 177.410 176.300 -0.253 0.000 1.017 108 R CA 0.868 56.942 56.100 -0.043 0.000 1.010 108 R CB 0.169 30.564 30.300 0.158 0.000 0.900 108 R HN 0.487 nan 8.270 nan 0.000 0.469 109 G N 0.112 108.791 108.800 -0.202 0.000 2.148 109 G HA2 -0.231 3.703 3.960 -0.044 0.000 0.203 109 G HA3 -0.231 3.703 3.960 -0.044 0.000 0.203 109 G C -0.173 174.540 174.900 -0.312 0.000 0.993 109 G CA -0.472 44.468 45.100 -0.267 0.000 0.661 109 G HN 0.170 nan 8.290 nan 0.000 0.518 110 F N 1.132 121.064 119.950 -0.031 0.000 2.379 110 F HA 0.433 4.934 4.527 -0.042 0.000 0.332 110 F C 0.845 176.637 175.800 -0.015 0.000 1.096 110 F CA -1.096 56.895 58.000 -0.016 0.000 1.105 110 F CB 1.027 40.019 39.000 -0.013 0.000 1.189 110 F HN 0.070 nan 8.300 nan 0.000 0.515 111 N N 2.156 120.987 118.700 0.219 0.000 2.420 111 N HA 0.309 5.023 4.740 -0.044 0.000 0.262 111 N C -1.510 174.096 175.510 0.160 0.000 1.144 111 N CA -0.116 53.019 53.050 0.142 0.000 0.952 111 N CB 0.620 39.185 38.487 0.131 0.000 1.081 111 N HN 0.302 nan 8.380 nan 0.000 0.480 112 V N 2.147 122.135 119.914 0.123 0.000 2.513 112 V HA 0.648 4.742 4.120 -0.044 0.000 0.299 112 V C 0.865 177.097 176.094 0.229 0.000 1.035 112 V CA -0.780 61.609 62.300 0.148 0.000 0.889 112 V CB 1.527 33.390 31.823 0.066 0.000 0.988 112 V HN 0.730 nan 8.190 nan 0.000 0.440 113 G N 3.028 111.907 108.800 0.132 0.000 2.600 113 G HA2 0.875 4.809 3.960 -0.044 0.000 0.303 113 G HA3 0.875 4.809 3.960 -0.044 0.000 0.303 113 G C -1.139 173.318 174.900 -0.739 0.000 1.253 113 G CA -0.824 44.253 45.100 -0.038 0.000 0.974 113 G HN 0.854 nan 8.290 nan 0.000 0.483 114 K N -1.255 118.567 120.400 -0.964 0.000 2.572 114 K HA 0.684 4.978 4.320 -0.044 0.000 0.263 114 K C -1.063 175.082 176.600 -0.759 0.000 0.932 114 K CA -0.886 54.672 56.287 -1.216 0.000 0.838 114 K CB 1.830 33.743 32.500 -0.977 0.000 1.366 114 K HN 0.802 nan 8.250 nan 0.000 0.425 115 A N 2.844 125.200 122.820 -0.774 0.000 2.310 115 A HA 0.550 4.844 4.320 -0.044 0.000 0.299 115 A C -2.299 174.958 177.584 -0.545 0.000 1.147 115 A CA -1.748 49.776 52.037 -0.855 0.000 0.818 115 A CB 0.008 18.299 19.000 -1.183 0.000 1.096 115 A HN 0.596 nan 8.150 nan 0.000 0.495 116 P HA 0.039 nan 4.420 nan 0.000 0.267 116 P C -0.514 176.810 177.300 0.040 0.000 1.209 116 P CA 0.279 63.310 63.100 -0.114 0.000 0.763 116 P CB 0.200 31.831 31.700 -0.115 0.000 0.816 117 F N 3.023 122.953 119.950 -0.033 0.000 2.529 117 F HA 0.347 4.851 4.527 -0.038 0.000 0.365 117 F C 1.495 177.304 175.800 0.016 0.000 1.102 117 F CA 1.637 59.622 58.000 -0.025 0.000 1.271 117 F CB 0.205 39.166 39.000 -0.064 0.000 1.120 117 F HN 0.705 nan 8.300 nan 0.000 0.579 118 G N 3.329 111.725 108.800 -0.673 0.000 2.136 118 G HA2 -0.300 3.633 3.960 -0.044 0.000 0.242 118 G HA3 -0.300 3.633 3.960 -0.044 0.000 0.242 118 G C -0.753 173.816 174.900 -0.552 0.000 0.989 118 G CA 0.128 44.890 45.100 -0.563 0.000 0.682 118 G HN 0.723 nan 8.290 nan 0.000 0.522 119 Y N -1.583 118.551 120.300 -0.277 0.000 2.602 119 Y HA 0.709 5.230 4.550 -0.047 0.000 0.342 119 Y C -0.022 175.786 175.900 -0.153 0.000 1.029 119 Y CA -1.679 56.299 58.100 -0.203 0.000 1.080 119 Y CB 1.020 39.449 38.460 -0.052 0.000 1.284 119 Y HN 0.060 nan 8.280 nan 0.000 0.485 120 Y N 1.181 121.620 120.300 0.232 0.000 2.327 120 Y HA 0.483 5.023 4.550 -0.017 0.000 0.336 120 Y C -0.296 175.749 175.900 0.243 0.000 1.035 120 Y CA -1.016 57.205 58.100 0.201 0.000 1.165 120 Y CB 0.896 39.449 38.460 0.154 0.000 1.181 120 Y HN 0.290 nan 8.280 nan 0.000 0.494 121 K N 1.786 122.460 120.400 0.458 0.000 2.318 121 K HA 0.821 5.115 4.320 -0.044 0.000 0.249 121 K C -0.815 176.087 176.600 0.503 0.000 0.942 121 K CA -0.686 55.865 56.287 0.440 0.000 0.808 121 K CB 1.898 34.650 32.500 0.418 0.000 1.189 121 K HN 0.663 nan 8.250 nan 0.000 0.428 122 A N 2.268 125.332 122.820 0.406 0.000 2.293 122 A HA 0.831 5.125 4.320 -0.044 0.000 0.302 122 A C -0.935 176.932 177.584 0.472 0.000 1.119 122 A CA -0.328 51.897 52.037 0.312 0.000 0.823 122 A CB -0.047 19.055 19.000 0.170 0.000 1.097 122 A HN 0.676 nan 8.150 nan 0.000 0.491 123 F N -1.195 118.873 119.950 0.196 0.000 2.719 123 F HA 0.714 5.223 4.527 -0.030 0.000 0.309 123 F C -1.130 174.749 175.800 0.131 0.000 1.138 123 F CA -1.070 57.056 58.000 0.209 0.000 0.943 123 F CB 1.376 40.562 39.000 0.310 0.000 1.304 123 F HN 0.442 nan 8.300 nan 0.000 0.445 124 K N 3.245 123.830 120.400 0.309 0.000 2.345 124 K HA 0.752 5.046 4.320 -0.044 0.000 0.255 124 K C -1.640 175.140 176.600 0.300 0.000 0.934 124 K CA -0.790 55.623 56.287 0.209 0.000 0.801 124 K CB 2.938 35.593 32.500 0.258 0.000 1.137 124 K HN 0.832 nan 8.250 nan 0.000 0.424 125 I N 0.505 121.145 120.570 0.117 0.000 2.686 125 I HA 0.295 4.439 4.170 -0.044 0.000 0.295 125 I C -1.357 174.564 176.117 -0.327 0.000 1.114 125 I CA -0.396 60.853 61.300 -0.085 0.000 1.038 125 I CB 2.252 40.333 38.000 0.134 0.000 1.238 125 I HN 0.557 nan 8.210 nan 0.000 0.420 126 S N 6.913 122.219 115.700 -0.658 0.000 2.718 126 S HA 0.301 4.744 4.470 -0.044 0.000 0.294 126 S C -0.744 173.648 174.600 -0.346 0.000 1.157 126 S CA -0.497 57.384 58.200 -0.531 0.000 1.121 126 S CB 0.408 63.125 63.200 -0.806 0.000 1.015 126 S HN 0.728 nan 8.310 nan 0.000 0.479 127 C N 6.081 125.254 119.300 -0.211 0.000 2.629 127 C HA 0.356 4.790 4.460 -0.044 0.000 0.410 127 C C 1.735 176.602 174.990 -0.204 0.000 1.339 127 C CA -0.171 58.748 59.018 -0.165 0.000 1.810 127 C CB -0.632 27.045 27.740 -0.104 0.000 2.549 127 C HN 1.019 nan 8.230 nan 0.000 0.589 128 K N 3.374 123.625 120.400 -0.249 0.000 2.280 128 K HA 0.018 4.312 4.320 -0.044 0.000 0.202 128 K C 1.622 177.916 176.600 -0.510 0.000 1.047 128 K CA 1.102 57.172 56.287 -0.362 0.000 0.942 128 K CB -0.225 32.048 32.500 -0.379 0.000 0.739 128 K HN 1.183 nan 8.250 nan 0.000 0.457 129 G N 2.285 110.893 108.800 -0.320 0.000 2.160 129 G HA2 -0.228 3.706 3.960 -0.044 0.000 0.251 129 G HA3 -0.228 3.706 3.960 -0.044 0.000 0.251 129 G C -0.113 174.646 174.900 -0.234 0.000 1.008 129 G CA 0.279 45.230 45.100 -0.249 0.000 0.724 129 G HN 0.333 nan 8.290 nan 0.000 0.514 130 H N -0.487 118.590 119.070 0.011 0.000 2.499 130 H HA 0.312 4.842 4.556 -0.042 0.000 0.352 130 H C -0.920 174.427 175.328 0.031 0.000 1.237 130 H CA -1.551 54.511 56.048 0.024 0.000 1.343 130 H CB 0.298 30.084 29.762 0.041 0.000 1.578 130 H HN -0.049 nan 8.280 nan 0.000 0.577 131 P HA -0.160 nan 4.420 nan 0.000 0.218 131 P C 0.831 178.182 177.300 0.084 0.000 1.154 131 P CA 1.677 64.836 63.100 0.098 0.000 0.872 131 P CB 0.249 31.993 31.700 0.073 0.000 0.790 132 L N -3.353 117.933 121.223 0.105 0.000 2.959 132 L HA 0.347 4.661 4.340 -0.044 0.000 0.259 132 L C 1.705 178.634 176.870 0.099 0.000 1.185 132 L CA -0.045 54.842 54.840 0.079 0.000 0.998 132 L CB -0.181 41.912 42.059 0.056 0.000 1.337 132 L HN -0.163 nan 8.230 nan 0.000 0.555 133 A N 0.107 123.010 122.820 0.138 0.000 2.239 133 A HA 0.055 4.349 4.320 -0.044 0.000 0.209 133 A C 0.572 178.210 177.584 0.090 0.000 1.171 133 A CA 0.704 52.834 52.037 0.155 0.000 0.768 133 A CB -0.140 18.930 19.000 0.117 0.000 0.790 133 A HN 0.443 nan 8.150 nan 0.000 0.478 134 E N -0.251 119.987 120.200 0.062 0.000 2.302 134 E HA 0.597 4.921 4.350 -0.044 0.000 0.263 134 E C -1.564 175.060 176.600 0.040 0.000 0.897 134 E CA -0.261 56.165 56.400 0.045 0.000 0.809 134 E CB 1.515 31.231 29.700 0.027 0.000 1.270 134 E HN 0.297 nan 8.360 nan 0.000 0.410 135 L N 1.069 122.316 121.223 0.040 0.000 2.359 135 L HA 0.678 4.992 4.340 -0.044 0.000 0.256 135 L C -0.401 176.494 176.870 0.040 0.000 1.026 135 L CA -1.082 53.779 54.840 0.034 0.000 0.828 135 L CB 2.272 44.347 42.059 0.026 0.000 1.406 135 L HN 0.505 nan 8.230 nan 0.000 0.413 136 S N 0.404 116.127 115.700 0.038 0.000 2.541 136 S HA 0.791 5.235 4.470 -0.044 0.000 0.280 136 S C -1.064 173.559 174.600 0.039 0.000 1.112 136 S CA -1.036 57.192 58.200 0.046 0.000 0.925 136 S CB 2.686 65.914 63.200 0.047 0.000 1.067 136 S HN 0.568 nan 8.310 nan 0.000 0.479 137 R N 0.762 121.288 120.500 0.044 0.000 2.808 137 R HA 0.701 5.015 4.340 -0.044 0.000 0.272 137 R C -1.196 175.129 176.300 0.041 0.000 0.995 137 R CA -0.708 55.413 56.100 0.036 0.000 0.917 137 R CB 2.098 32.416 30.300 0.029 0.000 1.217 137 R HN 0.774 nan 8.270 nan 0.000 0.471 138 T N 2.587 117.162 114.554 0.034 0.000 2.809 138 T HA 0.510 4.834 4.350 -0.044 0.000 0.284 138 T C -0.341 174.376 174.700 0.028 0.000 0.992 138 T CA -0.519 61.602 62.100 0.034 0.000 0.957 138 T CB 0.871 69.756 68.868 0.030 0.000 0.942 138 T HN 0.226 nan 8.240 nan 0.000 0.439 139 I N 5.081 125.669 120.570 0.030 0.000 2.420 139 I HA 0.426 4.570 4.170 -0.044 0.000 0.282 139 I C 0.069 176.200 176.117 0.023 0.000 1.019 139 I CA -0.999 60.316 61.300 0.025 0.000 1.130 139 I CB 0.910 38.925 38.000 0.026 0.000 1.262 139 I HN 0.398 nan 8.210 nan 0.000 0.454 140 V N 5.362 125.287 119.914 0.019 0.000 2.864 140 V HA 0.781 4.875 4.120 -0.044 0.000 0.314 140 V C -2.563 173.539 176.094 0.013 0.000 1.073 140 V CA -1.982 60.328 62.300 0.016 0.000 0.956 140 V CB 2.024 33.856 31.823 0.015 0.000 1.023 140 V HN 0.473 nan 8.190 nan 0.000 0.435 141 P HA 0.340 nan 4.420 nan 0.000 0.274 141 P C -0.627 176.677 177.300 0.007 0.000 1.237 141 P CA -0.149 62.956 63.100 0.008 0.000 0.793 141 P CB 0.912 32.616 31.700 0.007 0.000 0.977 142 E N 0.567 120.771 120.200 0.006 0.000 2.277 142 E HA 0.212 4.536 4.350 -0.044 0.000 0.274 142 E C -0.168 176.434 176.600 0.004 0.000 1.022 142 E CA -0.473 55.930 56.400 0.006 0.000 0.853 142 E CB 0.837 30.540 29.700 0.005 0.000 1.086 142 E HN 0.399 nan 8.360 nan 0.000 0.397 143 E N 0.000 120.202 120.200 0.004 0.000 2.725 143 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 143 E CA 0.000 56.402 56.400 0.003 0.000 0.976 143 E CB 0.000 29.702 29.700 0.003 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440