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 2ji3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPERLQVYKC EVCGNIVEVL NGGIGELVCC NQDMKLMSEN TVDAAKEKHV DATA SEQUENCE PVIEKIDGGY KVKVGAVAHP MEEKHYIQWI ELLADDKCYT QFLKPGQAPE DATA SEQUENCE AVFLIEAAKV VARAYCNIHG HWKAEN 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 P HA 0.190 nan 4.420 nan 0.000 0.268 2 P C -1.213 176.133 177.300 0.077 0.000 1.205 2 P CA 0.170 63.312 63.100 0.070 0.000 0.771 2 P CB 0.554 32.204 31.700 -0.083 0.000 0.858 3 E N 1.006 121.278 120.200 0.120 0.000 2.288 3 E HA 0.321 4.670 4.350 -0.001 0.000 0.268 3 E C -0.406 176.239 176.600 0.074 0.000 0.885 3 E CA -1.220 55.223 56.400 0.072 0.000 0.767 3 E CB 2.114 31.849 29.700 0.057 0.000 1.220 3 E HN 0.323 nan 8.360 nan 0.000 0.427 4 R N 2.291 122.817 120.500 0.043 0.000 2.566 4 R HA -0.081 4.259 4.340 -0.001 0.000 0.273 4 R C 0.378 176.702 176.300 0.039 0.000 0.981 4 R CA 0.952 57.074 56.100 0.035 0.000 1.091 4 R CB -0.049 30.261 30.300 0.017 0.000 0.924 4 R HN 0.778 nan 8.270 nan 0.000 0.411 5 L N -0.150 121.098 121.223 0.042 0.000 4.110 5 L HA -0.307 4.032 4.340 -0.001 0.000 0.404 5 L C 0.052 176.967 176.870 0.074 0.000 0.763 5 L CA 0.860 55.726 54.840 0.044 0.000 2.413 5 L CB -1.324 40.750 42.059 0.024 0.000 1.244 5 L HN 0.764 nan 8.230 nan 0.000 0.614 6 Q N 0.863 120.717 119.800 0.090 0.000 2.421 6 Q HA 0.422 4.761 4.340 -0.001 0.000 0.255 6 Q C -0.161 175.887 176.000 0.079 0.000 1.013 6 Q CA 0.023 55.870 55.803 0.073 0.000 0.895 6 Q CB 1.939 30.741 28.738 0.107 0.000 1.271 6 Q HN 0.083 nan 8.270 nan 0.000 0.460 7 V N 2.876 122.770 119.914 -0.033 0.000 2.448 7 V HA 0.348 4.467 4.120 -0.001 0.000 0.295 7 V C -1.194 174.786 176.094 -0.189 0.000 1.025 7 V CA -0.642 61.627 62.300 -0.050 0.000 0.859 7 V CB 0.709 32.449 31.823 -0.138 0.000 0.988 7 V HN 0.588 nan 8.190 nan 0.000 0.431 8 Y N 3.145 123.435 120.300 -0.018 0.000 2.446 8 Y HA 0.647 5.196 4.550 -0.001 0.000 0.345 8 Y C 0.105 175.999 175.900 -0.010 0.000 0.984 8 Y CA -0.772 57.327 58.100 -0.002 0.000 1.058 8 Y CB 2.054 40.513 38.460 -0.001 0.000 1.220 8 Y HN 0.487 nan 8.280 nan 0.000 0.455 9 K N 1.839 122.331 120.400 0.153 0.000 2.371 9 K HA 0.595 4.914 4.320 -0.001 0.000 0.251 9 K C -1.573 175.089 176.600 0.104 0.000 0.934 9 K CA -0.692 55.658 56.287 0.104 0.000 0.798 9 K CB 1.713 34.270 32.500 0.094 0.000 1.204 9 K HN 0.831 nan 8.250 nan 0.000 0.427 10 C N 4.531 123.879 119.300 0.079 0.000 2.303 10 C HA 0.289 4.749 4.460 -0.001 0.000 0.341 10 C C 0.969 175.995 174.990 0.061 0.000 1.244 10 C CA -0.235 58.821 59.018 0.063 0.000 1.765 10 C CB -0.593 27.174 27.740 0.045 0.000 2.379 10 C HN 1.011 nan 8.230 nan 0.000 0.530 11 E N 2.823 123.058 120.200 0.057 0.000 2.478 11 E HA -0.081 4.268 4.350 -0.001 0.000 0.198 11 E C 1.572 178.198 176.600 0.042 0.000 1.046 11 E CA 0.609 57.040 56.400 0.052 0.000 0.870 11 E CB 0.337 30.064 29.700 0.046 0.000 0.818 11 E HN 0.781 nan 8.360 nan 0.000 0.527 12 V N 0.640 120.576 119.914 0.038 0.000 2.326 12 V HA -0.188 3.931 4.120 -0.001 0.000 0.237 12 V C 2.421 178.535 176.094 0.032 0.000 1.044 12 V CA 1.677 63.995 62.300 0.031 0.000 1.035 12 V CB -0.152 31.686 31.823 0.025 0.000 0.675 12 V HN 0.587 nan 8.190 nan 0.000 0.470 13 C N 0.059 119.379 119.300 0.032 0.000 2.673 13 C HA 0.581 5.040 4.460 -0.001 0.000 0.264 13 C C 1.924 176.939 174.990 0.041 0.000 1.304 13 C CA -0.057 58.980 59.018 0.032 0.000 1.727 13 C CB -0.427 27.328 27.740 0.025 0.000 1.932 13 C HN 1.030 nan 8.230 nan 0.000 0.563 14 G N 1.290 110.120 108.800 0.050 0.000 2.157 14 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 14 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 14 G C -0.310 174.626 174.900 0.060 0.000 0.979 14 G CA 0.144 45.282 45.100 0.063 0.000 0.650 14 G HN 0.577 nan 8.290 nan 0.000 0.529 15 N N 0.317 119.044 118.700 0.045 0.000 2.458 15 N HA 0.428 5.168 4.740 -0.001 0.000 0.258 15 N C 0.285 175.817 175.510 0.037 0.000 1.219 15 N CA 0.596 53.666 53.050 0.033 0.000 0.902 15 N CB 0.510 39.010 38.487 0.021 0.000 1.076 15 N HN 0.435 nan 8.380 nan 0.000 0.455 16 I N 1.657 122.238 120.570 0.019 0.000 2.499 16 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 16 I C -0.255 175.841 176.117 -0.034 0.000 1.048 16 I CA -1.007 60.293 61.300 -0.000 0.000 1.062 16 I CB 1.852 39.843 38.000 -0.016 0.000 1.238 16 I HN 0.147 nan 8.210 nan 0.000 0.426 17 V N 1.877 121.786 119.914 -0.008 0.000 3.040 17 V HA 0.663 4.782 4.120 -0.001 0.000 0.312 17 V C -0.899 175.195 176.094 -0.000 0.000 1.115 17 V CA -0.619 61.668 62.300 -0.022 0.000 0.998 17 V CB 2.138 33.962 31.823 0.002 0.000 1.042 17 V HN 0.839 nan 8.190 nan 0.000 0.433 18 E N 1.255 121.438 120.200 -0.029 0.000 2.212 18 E HA 0.656 5.005 4.350 -0.001 0.000 0.268 18 E C -1.367 175.251 176.600 0.030 0.000 0.902 18 E CA -0.890 55.509 56.400 -0.002 0.000 0.779 18 E CB 2.365 32.021 29.700 -0.073 0.000 1.172 18 E HN 0.752 nan 8.360 nan 0.000 0.409 19 V N 6.035 125.995 119.914 0.077 0.000 2.488 19 V HA 0.055 4.175 4.120 -0.001 0.000 0.277 19 V C 1.056 177.167 176.094 0.028 0.000 1.046 19 V CA 0.229 62.563 62.300 0.058 0.000 0.986 19 V CB 0.917 32.800 31.823 0.099 0.000 0.989 19 V HN 0.792 nan 8.190 nan 0.000 0.475 20 L N 3.064 124.294 121.223 0.011 0.000 2.388 20 L HA 0.304 4.643 4.340 -0.001 0.000 0.209 20 L C 0.755 177.628 176.870 0.005 0.000 1.061 20 L CA 0.533 55.376 54.840 0.005 0.000 0.834 20 L CB 0.146 42.204 42.059 -0.001 0.000 1.029 20 L HN 0.688 nan 8.230 nan 0.000 0.473 21 N N -0.367 118.334 118.700 0.002 0.000 2.430 21 N HA 0.424 5.163 4.740 -0.001 0.000 0.290 21 N C -0.200 175.309 175.510 -0.002 0.000 1.063 21 N CA -0.231 52.819 53.050 -0.000 0.000 0.883 21 N CB 1.774 40.257 38.487 -0.005 0.000 1.465 21 N HN 0.066 nan 8.380 nan 0.000 0.493 22 G N 0.643 109.445 108.800 0.003 0.000 2.588 22 G HA2 0.645 4.604 3.960 -0.001 0.000 0.278 22 G HA3 0.645 4.604 3.960 -0.001 0.000 0.278 22 G C -0.036 174.858 174.900 -0.009 0.000 1.307 22 G CA 0.100 45.201 45.100 0.002 0.000 1.016 22 G HN 0.770 nan 8.290 nan 0.000 0.503 23 G N -2.150 106.642 108.800 -0.013 0.000 2.342 23 G HA2 0.329 4.288 3.960 -0.001 0.000 0.297 23 G HA3 0.329 4.288 3.960 -0.001 0.000 0.297 23 G C 0.432 175.321 174.900 -0.019 0.000 1.313 23 G CA -0.397 44.692 45.100 -0.018 0.000 0.830 23 G HN 0.481 nan 8.290 nan 0.000 0.506 24 I N 1.002 121.560 120.570 -0.020 0.000 2.400 24 I HA 0.154 4.324 4.170 -0.001 0.000 0.248 24 I C 2.079 178.180 176.117 -0.027 0.000 1.109 24 I CA 0.921 62.210 61.300 -0.018 0.000 1.425 24 I CB -0.367 37.625 38.000 -0.014 0.000 1.094 24 I HN 0.515 nan 8.210 nan 0.000 0.425 25 G N 1.805 110.583 108.800 -0.036 0.000 2.491 25 G HA2 0.061 4.021 3.960 -0.001 0.000 0.238 25 G HA3 0.061 4.021 3.960 -0.001 0.000 0.238 25 G C -0.227 174.631 174.900 -0.069 0.000 1.277 25 G CA -0.276 44.797 45.100 -0.045 0.000 0.851 25 G HN 0.083 nan 8.290 nan 0.000 0.573 26 E N 0.592 120.752 120.200 -0.066 0.000 2.301 26 E HA 0.216 4.565 4.350 -0.001 0.000 0.275 26 E C 0.362 176.887 176.600 -0.127 0.000 1.030 26 E CA -0.380 55.963 56.400 -0.095 0.000 0.852 26 E CB 1.741 31.410 29.700 -0.052 0.000 1.060 26 E HN 0.304 nan 8.360 nan 0.000 0.401 27 L N 2.207 123.297 121.223 -0.221 0.000 2.367 27 L HA 0.223 4.562 4.340 -0.001 0.000 0.275 27 L C -0.008 176.790 176.870 -0.119 0.000 1.129 27 L CA -0.355 54.355 54.840 -0.216 0.000 0.839 27 L CB 0.440 42.260 42.059 -0.399 0.000 1.133 27 L HN 0.082 nan 8.230 nan 0.000 0.453 28 V N 2.311 122.181 119.914 -0.073 0.000 2.962 28 V HA 0.574 4.693 4.120 -0.001 0.000 0.313 28 V C -0.657 175.424 176.094 -0.022 0.000 1.099 28 V CA -0.621 61.658 62.300 -0.034 0.000 0.971 28 V CB 2.380 34.187 31.823 -0.026 0.000 1.028 28 V HN 0.923 nan 8.190 nan 0.000 0.430 29 C N 2.505 121.803 119.300 -0.004 0.000 3.090 29 C HA 0.514 4.973 4.460 -0.001 0.000 0.347 29 C C 0.586 175.581 174.990 0.009 0.000 1.147 29 C CA -0.385 58.634 59.018 0.002 0.000 1.305 29 C CB 0.284 28.029 27.740 0.008 0.000 1.692 29 C HN 1.239 nan 8.230 nan 0.000 0.506 30 C N 4.626 123.930 119.300 0.007 0.000 4.235 30 C HA -0.176 4.283 4.460 -0.001 0.000 0.301 30 C C 0.865 175.860 174.990 0.009 0.000 1.409 30 C CA 1.737 60.760 59.018 0.009 0.000 2.024 30 C CB -3.048 24.701 27.740 0.015 0.000 1.286 30 C HN 1.215 nan 8.230 nan 0.000 0.746 31 N N -1.389 117.314 118.700 0.005 0.000 2.800 31 N HA -0.254 4.485 4.740 -0.001 0.000 0.250 31 N C -0.093 175.422 175.510 0.007 0.000 1.078 31 N CA 1.439 54.492 53.050 0.005 0.000 0.804 31 N CB -0.424 38.066 38.487 0.005 0.000 1.135 31 N HN 1.020 nan 8.380 nan 0.000 0.565 32 Q N -0.676 119.130 119.800 0.010 0.000 2.456 32 Q HA 0.544 4.883 4.340 -0.001 0.000 0.284 32 Q C -1.831 174.180 176.000 0.019 0.000 1.061 32 Q CA -0.991 54.822 55.803 0.015 0.000 0.799 32 Q CB 1.403 30.153 28.738 0.020 0.000 1.445 32 Q HN -0.085 nan 8.270 nan 0.000 0.411 33 D N 1.894 122.308 120.400 0.023 0.000 2.458 33 D HA 0.104 4.744 4.640 -0.001 0.000 0.243 33 D C -0.242 176.094 176.300 0.060 0.000 1.146 33 D CA 0.717 54.736 54.000 0.032 0.000 0.877 33 D CB 0.532 41.356 40.800 0.041 0.000 1.176 33 D HN 0.373 nan 8.370 nan 0.000 0.461 34 M N 1.912 121.554 119.600 0.070 0.000 2.238 34 M HA 0.051 4.530 4.480 -0.001 0.000 0.347 34 M C 0.642 177.090 176.300 0.246 0.000 1.173 34 M CA 0.096 55.478 55.300 0.137 0.000 1.147 34 M CB 0.655 33.333 32.600 0.129 0.000 1.547 34 M HN 0.152 nan 8.290 nan 0.000 0.455 35 K N 3.136 123.650 120.400 0.190 0.000 2.258 35 K HA 0.247 4.567 4.320 -0.001 0.000 0.284 35 K C -1.026 175.597 176.600 0.039 0.000 1.051 35 K CA -0.674 55.690 56.287 0.128 0.000 0.923 35 K CB 0.717 33.259 32.500 0.070 0.000 1.046 35 K HN 0.522 nan 8.250 nan 0.000 0.474 36 L N 5.729 126.890 121.223 -0.105 0.000 2.418 36 L HA 0.135 4.475 4.340 -0.001 0.000 0.274 36 L C -0.479 176.254 176.870 -0.228 0.000 1.135 36 L CA 0.439 54.980 54.840 -0.498 0.000 0.870 36 L CB 0.517 42.333 42.059 -0.404 0.000 1.154 36 L HN 0.657 nan 8.230 nan 0.000 0.462 37 M N 4.564 124.050 119.600 -0.190 0.000 2.664 37 M HA 0.220 4.699 4.480 -0.001 0.000 0.332 37 M C 0.243 176.580 176.300 0.061 0.000 1.354 37 M CA 0.180 55.478 55.300 -0.003 0.000 1.399 37 M CB -0.691 31.967 32.600 0.096 0.000 1.224 37 M HN 0.579 nan 8.290 nan 0.000 0.479 38 S N 2.021 117.693 115.700 -0.047 0.000 2.549 38 S HA 0.154 4.623 4.470 -0.001 0.000 0.283 38 S C 0.331 174.829 174.600 -0.171 0.000 1.320 38 S CA -0.391 57.753 58.200 -0.093 0.000 1.058 38 S CB 0.477 63.606 63.200 -0.117 0.000 0.882 38 S HN 0.471 nan 8.310 nan 0.000 0.498 39 E N 2.705 122.752 120.200 -0.255 0.000 2.360 39 E HA 0.177 4.526 4.350 -0.001 0.000 0.269 39 E C 0.114 176.435 176.600 -0.465 0.000 1.022 39 E CA -0.241 55.910 56.400 -0.415 0.000 0.887 39 E CB 0.120 29.562 29.700 -0.430 0.000 0.990 39 E HN 0.472 nan 8.360 nan 0.000 0.426 40 N N 1.380 119.596 118.700 -0.807 0.000 2.738 40 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 40 N C 0.110 175.230 175.510 -0.650 0.000 1.047 40 N CA 1.430 53.918 53.050 -0.935 0.000 0.707 40 N CB -1.881 36.410 38.487 -0.326 0.000 0.937 40 N HN 0.703 nan 8.380 nan 0.000 0.545 41 T N -5.776 108.387 114.554 -0.652 0.000 2.959 41 T HA 0.255 4.604 4.350 -0.001 0.000 0.254 41 T C 0.618 175.163 174.700 -0.258 0.000 1.003 41 T CA 0.017 61.914 62.100 -0.338 0.000 0.950 41 T CB 0.546 69.274 68.868 -0.233 0.000 1.090 41 T HN -0.012 nan 8.240 nan 0.000 0.503 42 V N 3.127 122.834 119.914 -0.346 0.000 2.686 42 V HA 0.299 4.418 4.120 -0.001 0.000 0.295 42 V C 0.256 176.411 176.094 0.102 0.000 1.055 42 V CA -0.544 61.713 62.300 -0.073 0.000 1.050 42 V CB 1.073 32.913 31.823 0.028 0.000 0.984 42 V HN 0.442 nan 8.190 nan 0.000 0.482 43 D N 3.766 124.222 120.400 0.093 0.000 2.455 43 D HA 0.488 5.128 4.640 -0.001 0.000 0.234 43 D C -0.019 176.337 176.300 0.093 0.000 1.224 43 D CA 0.414 54.474 54.000 0.099 0.000 0.999 43 D CB 0.060 40.891 40.800 0.052 0.000 1.072 43 D HN 0.797 nan 8.370 nan 0.000 0.514 44 A N 2.120 125.007 122.820 0.111 0.000 2.593 44 A HA 0.773 5.093 4.320 -0.001 0.000 0.290 44 A C -0.698 176.818 177.584 -0.113 0.000 1.126 44 A CA -0.508 51.457 52.037 -0.119 0.000 0.695 44 A CB 0.955 19.672 19.000 -0.472 0.000 1.290 44 A HN 0.510 nan 8.150 nan 0.000 0.414 45 A N 0.739 123.479 122.820 -0.134 0.000 2.496 45 A HA 0.373 4.692 4.320 -0.001 0.000 0.278 45 A C 0.754 178.265 177.584 -0.122 0.000 1.137 45 A CA 0.225 52.210 52.037 -0.086 0.000 0.805 45 A CB -0.394 18.550 19.000 -0.092 0.000 1.077 45 A HN 0.724 nan 8.150 nan 0.000 0.513 46 K N 1.637 121.963 120.400 -0.123 0.000 2.152 46 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 46 K C 1.965 178.476 176.600 -0.148 0.000 1.048 46 K CA 1.870 58.063 56.287 -0.157 0.000 0.933 46 K CB 0.016 32.523 32.500 0.012 0.000 0.721 46 K HN 0.886 nan 8.250 nan 0.000 0.447 47 E N 0.888 121.023 120.200 -0.108 0.000 2.338 47 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 47 E C 0.880 177.390 176.600 -0.151 0.000 1.007 47 E CA 1.170 57.510 56.400 -0.101 0.000 0.849 47 E CB -0.022 29.634 29.700 -0.074 0.000 0.774 47 E HN 0.284 nan 8.360 nan 0.000 0.506 48 K N -0.742 119.520 120.400 -0.230 0.000 2.354 48 K HA 0.131 4.451 4.320 -0.001 0.000 0.194 48 K C 0.941 177.214 176.600 -0.545 0.000 1.038 48 K CA 0.318 56.397 56.287 -0.347 0.000 1.052 48 K CB 0.325 32.564 32.500 -0.435 0.000 0.861 48 K HN 0.211 nan 8.250 nan 0.000 0.535 49 H N -0.938 117.872 119.070 -0.433 0.000 2.657 49 H HA 0.141 4.697 4.556 -0.001 0.000 0.262 49 H C 0.043 175.103 175.328 -0.446 0.000 0.965 49 H CA -0.248 55.383 56.048 -0.695 0.000 1.184 49 H CB 0.715 29.434 29.762 -1.740 0.000 1.443 49 H HN -0.217 nan 8.280 nan 0.000 0.462 50 V N 4.503 124.310 119.914 -0.179 0.000 2.529 50 V HA 0.074 4.193 4.120 -0.001 0.000 0.292 50 V C -2.082 174.028 176.094 0.026 0.000 1.028 50 V CA -1.365 60.971 62.300 0.061 0.000 1.074 50 V CB 0.686 32.569 31.823 0.100 0.000 0.958 50 V HN 0.120 nan 8.190 nan 0.000 0.481 51 P HA 0.167 nan 4.420 nan 0.000 0.271 51 P C -0.702 176.622 177.300 0.040 0.000 1.216 51 P CA -0.035 63.094 63.100 0.047 0.000 0.776 51 P CB 0.618 32.361 31.700 0.071 0.000 0.881 52 V N 5.230 125.166 119.914 0.036 0.000 2.370 52 V HA 0.330 4.449 4.120 -0.001 0.000 0.283 52 V C 0.350 176.481 176.094 0.061 0.000 1.023 52 V CA -0.442 61.881 62.300 0.039 0.000 0.857 52 V CB 1.054 32.894 31.823 0.027 0.000 0.985 52 V HN 0.388 nan 8.190 nan 0.000 0.443 53 I N 4.425 125.034 120.570 0.064 0.000 2.353 53 I HA 0.459 4.629 4.170 -0.001 0.000 0.293 53 I C 0.140 176.340 176.117 0.139 0.000 0.992 53 I CA -0.149 61.211 61.300 0.099 0.000 1.268 53 I CB 1.334 39.361 38.000 0.044 0.000 1.387 53 I HN 0.647 nan 8.210 nan 0.000 0.478 54 E N 6.191 126.503 120.200 0.187 0.000 2.216 54 E HA 0.260 4.609 4.350 -0.001 0.000 0.260 54 E C -0.907 175.808 176.600 0.191 0.000 0.880 54 E CA -1.005 55.488 56.400 0.156 0.000 0.765 54 E CB 1.432 31.191 29.700 0.097 0.000 1.174 54 E HN 0.313 nan 8.360 nan 0.000 0.417 55 K N 5.051 125.531 120.400 0.134 0.000 2.368 55 K HA 0.256 4.575 4.320 -0.001 0.000 0.282 55 K C -0.365 176.180 176.600 -0.093 0.000 1.035 55 K CA -0.034 56.208 56.287 -0.074 0.000 0.973 55 K CB 0.274 32.714 32.500 -0.100 0.000 0.957 55 K HN 0.554 nan 8.250 nan 0.000 0.474 56 I N -1.475 118.997 120.570 -0.163 0.000 3.322 56 I HA 0.456 4.626 4.170 -0.001 0.000 0.313 56 I C -0.469 175.580 176.117 -0.112 0.000 1.129 56 I CA -1.175 60.072 61.300 -0.088 0.000 0.963 56 I CB 1.582 39.562 38.000 -0.034 0.000 1.273 56 I HN 0.402 nan 8.210 nan 0.000 0.473 57 D N 1.773 122.135 120.400 -0.063 0.000 2.349 57 D HA 0.223 4.862 4.640 -0.001 0.000 0.266 57 D C 0.994 177.265 176.300 -0.049 0.000 1.293 57 D CA 1.663 55.631 54.000 -0.054 0.000 0.926 57 D CB 0.554 41.337 40.800 -0.029 0.000 1.090 57 D HN 0.997 nan 8.370 nan 0.000 0.502 58 G N 2.491 111.252 108.800 -0.064 0.000 2.136 58 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.242 58 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.242 58 G C 0.607 175.492 174.900 -0.026 0.000 0.989 58 G CA 0.166 45.245 45.100 -0.034 0.000 0.682 58 G HN 1.029 nan 8.290 nan 0.000 0.522 59 G N -1.643 107.086 108.800 -0.118 0.000 2.441 59 G HA2 0.608 4.567 3.960 -0.001 0.000 0.225 59 G HA3 0.608 4.567 3.960 -0.001 0.000 0.225 59 G C -1.449 173.266 174.900 -0.308 0.000 1.200 59 G CA -0.096 44.960 45.100 -0.073 0.000 0.947 59 G HN 0.823 nan 8.290 nan 0.000 0.484 60 Y N -0.109 120.281 120.300 0.150 0.000 2.562 60 Y HA 0.706 5.255 4.550 -0.001 0.000 0.345 60 Y C -0.015 175.988 175.900 0.171 0.000 1.045 60 Y CA -0.816 57.372 58.100 0.147 0.000 1.028 60 Y CB 2.736 41.288 38.460 0.154 0.000 1.297 60 Y HN 0.546 nan 8.280 nan 0.000 0.463 61 K N 1.983 122.551 120.400 0.280 0.000 2.292 61 K HA 0.789 5.108 4.320 -0.001 0.000 0.257 61 K C -1.982 174.738 176.600 0.198 0.000 0.940 61 K CA -0.584 55.806 56.287 0.172 0.000 0.811 61 K CB 1.376 33.928 32.500 0.088 0.000 1.120 61 K HN 0.528 nan 8.250 nan 0.000 0.428 62 V N 5.030 125.059 119.914 0.193 0.000 2.495 62 V HA 0.423 4.542 4.120 -0.001 0.000 0.298 62 V C -0.748 175.412 176.094 0.111 0.000 1.031 62 V CA -0.760 61.649 62.300 0.182 0.000 0.871 62 V CB 1.500 33.493 31.823 0.283 0.000 0.988 62 V HN 0.867 nan 8.190 nan 0.000 0.432 63 K N 3.008 123.452 120.400 0.075 0.000 2.435 63 K HA 0.869 5.188 4.320 -0.001 0.000 0.251 63 K C -1.845 174.765 176.600 0.017 0.000 0.954 63 K CA -0.865 55.446 56.287 0.040 0.000 0.820 63 K CB 2.648 35.162 32.500 0.024 0.000 1.292 63 K HN 0.276 nan 8.250 nan 0.000 0.436 64 V N 2.194 122.102 119.914 -0.010 0.000 2.325 64 V HA 0.454 4.574 4.120 -0.001 0.000 0.280 64 V C 0.156 176.206 176.094 -0.072 0.000 1.016 64 V CA -0.222 62.045 62.300 -0.055 0.000 0.818 64 V CB 0.661 32.425 31.823 -0.098 0.000 1.019 64 V HN 1.039 nan 8.190 nan 0.000 0.434 65 G N 2.729 111.475 108.800 -0.089 0.000 3.286 65 G HA2 0.577 4.537 3.960 -0.001 0.000 0.166 65 G HA3 0.577 4.537 3.960 -0.001 0.000 0.166 65 G C 1.104 175.972 174.900 -0.052 0.000 1.155 65 G CA 0.290 45.341 45.100 -0.082 0.000 0.871 65 G HN 0.668 nan 8.290 nan 0.000 0.637 66 A N -1.241 121.550 122.820 -0.048 0.000 1.978 66 A HA 0.275 4.594 4.320 -0.001 0.000 0.220 66 A C 0.868 178.427 177.584 -0.041 0.000 1.170 66 A CA 1.214 53.232 52.037 -0.032 0.000 0.636 66 A CB -0.488 18.496 19.000 -0.027 0.000 0.810 66 A HN 0.517 nan 8.150 nan 0.000 0.448 67 V N 0.189 120.066 119.914 -0.063 0.000 2.398 67 V HA 0.551 4.671 4.120 -0.001 0.000 0.286 67 V C 0.607 176.654 176.094 -0.079 0.000 1.026 67 V CA -0.822 61.437 62.300 -0.069 0.000 0.868 67 V CB 0.843 32.615 31.823 -0.085 0.000 0.982 67 V HN 0.505 nan 8.190 nan 0.000 0.443 68 A N 4.310 127.094 122.820 -0.060 0.000 2.573 68 A HA 0.047 4.366 4.320 -0.001 0.000 0.250 68 A C 0.401 177.939 177.584 -0.077 0.000 1.049 68 A CA 0.322 52.328 52.037 -0.050 0.000 0.767 68 A CB -0.454 18.523 19.000 -0.038 0.000 0.965 68 A HN 0.942 nan 8.150 nan 0.000 0.514 69 H N 3.418 122.378 119.070 -0.182 0.000 2.629 69 H HA 0.294 4.849 4.556 -0.001 0.000 0.357 69 H C -2.393 172.810 175.328 -0.209 0.000 1.121 69 H CA -1.527 54.364 56.048 -0.261 0.000 1.406 69 H CB 0.739 30.287 29.762 -0.357 0.000 1.456 69 H HN 0.359 nan 8.280 nan 0.000 0.579 70 P HA 0.025 nan 4.420 nan 0.000 0.269 70 P C -0.117 177.196 177.300 0.021 0.000 1.215 70 P CA 0.090 63.046 63.100 -0.239 0.000 0.780 70 P CB 0.507 31.976 31.700 -0.385 0.000 0.898 71 M N 1.387 121.010 119.600 0.039 0.000 2.952 71 M HA 0.232 4.712 4.480 -0.001 0.000 0.259 71 M C -0.275 176.061 176.300 0.060 0.000 1.306 71 M CA -0.244 55.121 55.300 0.108 0.000 0.626 71 M CB 0.282 32.927 32.600 0.075 0.000 1.423 71 M HN 0.270 nan 8.290 nan 0.000 0.459 72 E N 0.604 120.860 120.200 0.094 0.000 2.254 72 E HA 0.280 4.629 4.350 -0.001 0.000 0.261 72 E C 0.824 177.464 176.600 0.066 0.000 1.051 72 E CA -0.402 56.039 56.400 0.068 0.000 0.902 72 E CB 1.331 31.091 29.700 0.101 0.000 1.168 72 E HN 0.230 nan 8.360 nan 0.000 0.423 73 E N 0.796 121.007 120.200 0.018 0.000 2.110 73 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 73 E C 1.039 177.732 176.600 0.156 0.000 0.988 73 E CA 1.174 57.570 56.400 -0.007 0.000 0.804 73 E CB 0.113 29.810 29.700 -0.004 0.000 0.745 73 E HN 0.327 nan 8.360 nan 0.000 0.458 74 K N -0.380 120.131 120.400 0.185 0.000 2.374 74 K HA 0.067 4.387 4.320 -0.001 0.000 0.196 74 K C 0.453 177.237 176.600 0.307 0.000 1.023 74 K CA 0.094 56.507 56.287 0.210 0.000 1.103 74 K CB 0.482 33.057 32.500 0.125 0.000 0.848 74 K HN 0.125 nan 8.250 nan 0.000 0.528 75 H N 0.090 119.308 119.070 0.246 0.000 3.221 75 H HA 0.108 4.664 4.556 -0.001 0.000 0.324 75 H C -1.886 173.667 175.328 0.375 0.000 1.212 75 H CA -0.859 55.326 56.048 0.228 0.000 1.624 75 H CB 0.680 30.528 29.762 0.143 0.000 1.899 75 H HN 0.015 nan 8.280 nan 0.000 0.538 76 Y N 2.654 123.015 120.300 0.103 0.000 2.670 76 Y HA 0.459 5.009 4.550 -0.001 0.000 0.334 76 Y C -1.819 174.025 175.900 -0.094 0.000 1.185 76 Y CA -1.698 56.403 58.100 0.002 0.000 1.053 76 Y CB 0.716 39.195 38.460 0.031 0.000 1.298 76 Y HN 0.170 nan 8.280 nan 0.000 0.459 77 I N 3.286 123.758 120.570 -0.164 0.000 2.337 77 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 77 I C 0.869 176.897 176.117 -0.149 0.000 1.046 77 I CA 0.111 61.224 61.300 -0.312 0.000 1.324 77 I CB 1.017 38.864 38.000 -0.255 0.000 1.409 77 I HN 0.880 nan 8.210 nan 0.000 0.494 78 Q N 5.122 124.716 119.800 -0.344 0.000 2.172 78 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 78 Q C -0.544 175.677 176.000 0.368 0.000 0.964 78 Q CA 1.292 57.086 55.803 -0.016 0.000 0.855 78 Q CB 0.259 28.946 28.738 -0.084 0.000 0.918 78 Q HN 0.789 nan 8.270 nan 0.000 0.444 79 W N -1.565 119.835 121.300 0.166 0.000 3.057 79 W HA 0.599 5.258 4.660 -0.000 0.000 0.328 79 W C -2.061 174.497 176.519 0.065 0.000 1.232 79 W CA -0.958 56.426 57.345 0.064 0.000 1.187 79 W CB 0.353 29.706 29.460 -0.178 0.000 1.417 79 W HN -0.300 nan 8.180 nan 0.000 0.569 80 I N 2.048 122.826 120.570 0.346 0.000 2.498 80 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 80 I C -0.607 175.750 176.117 0.400 0.000 1.032 80 I CA -0.961 60.535 61.300 0.327 0.000 1.073 80 I CB 2.114 40.294 38.000 0.300 0.000 1.251 80 I HN 0.616 nan 8.210 nan 0.000 0.426 81 E N 6.094 126.471 120.200 0.295 0.000 2.222 81 E HA 0.541 4.891 4.350 -0.001 0.000 0.267 81 E C -1.942 174.573 176.600 -0.141 0.000 0.884 81 E CA -0.832 55.626 56.400 0.097 0.000 0.764 81 E CB 2.613 32.398 29.700 0.142 0.000 1.169 81 E HN 0.410 nan 8.360 nan 0.000 0.413 82 L N 5.406 126.342 121.223 -0.479 0.000 2.333 82 L HA 0.468 4.808 4.340 -0.001 0.000 0.280 82 L C -1.627 174.990 176.870 -0.421 0.000 1.004 82 L CA -0.445 54.041 54.840 -0.591 0.000 0.820 82 L CB 1.286 42.649 42.059 -1.161 0.000 1.247 82 L HN 0.568 nan 8.230 nan 0.000 0.416 83 L N 5.406 126.446 121.223 -0.304 0.000 2.313 83 L HA 0.911 5.251 4.340 -0.001 0.000 0.283 83 L C -0.418 176.300 176.870 -0.254 0.000 1.013 83 L CA -0.633 54.060 54.840 -0.244 0.000 0.816 83 L CB 1.719 43.688 42.059 -0.149 0.000 1.236 83 L HN 0.763 nan 8.230 nan 0.000 0.419 84 A N 2.506 125.172 122.820 -0.256 0.000 2.497 84 A HA 0.583 4.902 4.320 -0.001 0.000 0.280 84 A C -0.451 177.038 177.584 -0.159 0.000 1.065 84 A CA -0.476 51.437 52.037 -0.207 0.000 0.781 84 A CB 0.881 19.742 19.000 -0.232 0.000 1.289 84 A HN 0.848 nan 8.150 nan 0.000 0.415 85 D N 1.098 121.434 120.400 -0.106 0.000 3.955 85 D HA -0.175 4.464 4.640 -0.001 0.000 0.142 85 D C -0.270 175.987 176.300 -0.071 0.000 0.877 85 D CA 1.595 55.551 54.000 -0.073 0.000 1.100 85 D CB -0.476 40.288 40.800 -0.062 0.000 0.533 85 D HN 0.633 nan 8.370 nan 0.000 0.546 86 D N 1.843 122.208 120.400 -0.059 0.000 2.427 86 D HA 0.158 4.798 4.640 -0.001 0.000 0.224 86 D C -0.123 176.147 176.300 -0.049 0.000 1.157 86 D CA 0.272 54.247 54.000 -0.042 0.000 0.828 86 D CB 0.262 41.051 40.800 -0.018 0.000 0.974 86 D HN 0.133 nan 8.370 nan 0.000 0.498 87 K N -0.069 120.264 120.400 -0.111 0.000 2.182 87 K HA 0.503 4.823 4.320 -0.001 0.000 0.262 87 K C -0.729 175.752 176.600 -0.199 0.000 0.957 87 K CA -0.474 55.712 56.287 -0.168 0.000 0.842 87 K CB 2.311 34.575 32.500 -0.394 0.000 1.099 87 K HN -0.108 nan 8.250 nan 0.000 0.438 88 C N 3.780 123.037 119.300 -0.071 0.000 2.801 88 C HA 0.325 4.785 4.460 -0.001 0.000 0.296 88 C C -1.165 173.915 174.990 0.149 0.000 1.054 88 C CA -1.158 57.835 59.018 -0.041 0.000 1.442 88 C CB -0.737 26.994 27.740 -0.014 0.000 1.860 88 C HN 0.628 nan 8.230 nan 0.000 0.459 89 Y N 1.560 121.770 120.300 -0.151 0.000 2.326 89 Y HA 0.537 5.087 4.550 -0.001 0.000 0.337 89 Y C 0.883 176.729 175.900 -0.090 0.000 1.023 89 Y CA -0.550 57.491 58.100 -0.099 0.000 1.143 89 Y CB 1.180 39.580 38.460 -0.101 0.000 1.183 89 Y HN 0.448 nan 8.280 nan 0.000 0.485 90 T N 3.798 118.435 114.554 0.138 0.000 2.824 90 T HA 0.359 4.709 4.350 -0.001 0.000 0.282 90 T C -0.678 174.044 174.700 0.038 0.000 0.993 90 T CA -0.832 61.263 62.100 -0.008 0.000 0.967 90 T CB 1.605 70.250 68.868 -0.371 0.000 0.960 90 T HN 0.405 nan 8.240 nan 0.000 0.441 91 Q N 2.743 122.610 119.800 0.112 0.000 2.381 91 Q HA 0.519 4.858 4.340 -0.001 0.000 0.263 91 Q C -1.636 174.410 176.000 0.076 0.000 1.030 91 Q CA -0.502 55.366 55.803 0.109 0.000 0.772 91 Q CB 0.211 29.016 28.738 0.112 0.000 1.232 91 Q HN 0.504 nan 8.270 nan 0.000 0.476 92 F N 3.430 123.516 119.950 0.226 0.000 2.399 92 F HA 0.414 4.940 4.527 -0.001 0.000 0.342 92 F C 0.141 176.075 175.800 0.222 0.000 1.106 92 F CA -0.147 58.018 58.000 0.275 0.000 1.196 92 F CB 0.601 39.724 39.000 0.204 0.000 1.163 92 F HN 0.443 nan 8.300 nan 0.000 0.547 93 L N 2.160 123.654 121.223 0.452 0.000 2.260 93 L HA 0.658 4.998 4.340 -0.001 0.000 0.265 93 L C -0.540 176.519 176.870 0.314 0.000 1.015 93 L CA -1.187 53.838 54.840 0.308 0.000 0.826 93 L CB 1.929 44.140 42.059 0.253 0.000 1.373 93 L HN 0.446 nan 8.230 nan 0.000 0.450 94 K N -0.019 120.487 120.400 0.177 0.000 2.508 94 K HA 0.444 4.763 4.320 -0.001 0.000 0.260 94 K C -2.719 173.799 176.600 -0.137 0.000 0.949 94 K CA -1.849 54.443 56.287 0.009 0.000 0.834 94 K CB 2.287 34.784 32.500 -0.004 0.000 1.365 94 K HN 0.155 nan 8.250 nan 0.000 0.437 95 P HA -0.033 nan 4.420 nan 0.000 0.265 95 P C 0.566 177.787 177.300 -0.131 0.000 1.193 95 P CA 1.102 64.004 63.100 -0.331 0.000 0.765 95 P CB 0.429 31.874 31.700 -0.426 0.000 0.823 96 G N 1.266 110.030 108.800 -0.060 0.000 2.232 96 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.226 96 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.226 96 G C 0.194 175.088 174.900 -0.011 0.000 0.996 96 G CA -0.316 44.764 45.100 -0.032 0.000 0.626 96 G HN 0.554 nan 8.290 nan 0.000 0.509 97 Q N 0.347 120.148 119.800 0.002 0.000 2.199 97 Q HA 0.703 5.042 4.340 -0.001 0.000 0.232 97 Q C 0.546 176.560 176.000 0.024 0.000 0.969 97 Q CA -0.117 55.697 55.803 0.018 0.000 0.925 97 Q CB 1.292 30.053 28.738 0.038 0.000 1.198 97 Q HN 0.715 nan 8.270 nan 0.000 0.494 98 A N 2.008 124.840 122.820 0.020 0.000 2.354 98 A HA 0.320 4.639 4.320 -0.001 0.000 0.269 98 A C -2.078 175.523 177.584 0.027 0.000 1.109 98 A CA -1.294 50.753 52.037 0.017 0.000 0.800 98 A CB -0.087 18.917 19.000 0.007 0.000 1.045 98 A HN 0.467 nan 8.150 nan 0.000 0.489 99 P HA 0.159 nan 4.420 nan 0.000 0.225 99 P C -0.843 176.467 177.300 0.016 0.000 1.813 99 P CA 0.313 63.425 63.100 0.020 0.000 1.013 99 P CB -0.584 31.122 31.700 0.010 0.000 1.961 100 E N 0.597 120.810 120.200 0.022 0.000 2.437 100 E HA 0.823 5.172 4.350 -0.001 0.000 0.280 100 E C -1.825 174.769 176.600 -0.010 0.000 1.044 100 E CA -1.415 54.995 56.400 0.017 0.000 0.826 100 E CB 1.645 31.349 29.700 0.007 0.000 1.358 100 E HN 0.055 nan 8.360 nan 0.000 0.459 101 A N 0.578 123.367 122.820 -0.051 0.000 2.604 101 A HA 0.603 4.923 4.320 -0.001 0.000 0.295 101 A C -1.551 175.810 177.584 -0.372 0.000 1.067 101 A CA -0.696 51.197 52.037 -0.240 0.000 0.683 101 A CB 1.929 20.754 19.000 -0.291 0.000 1.281 101 A HN 0.340 nan 8.150 nan 0.000 0.407 102 V N 1.150 120.757 119.914 -0.512 0.000 2.495 102 V HA 0.685 4.804 4.120 -0.001 0.000 0.298 102 V C -1.348 174.434 176.094 -0.520 0.000 1.031 102 V CA -0.292 61.804 62.300 -0.339 0.000 0.871 102 V CB 1.205 32.947 31.823 -0.136 0.000 0.988 102 V HN 0.674 nan 8.190 nan 0.000 0.432 103 F N 4.219 124.260 119.950 0.152 0.000 2.507 103 F HA 0.575 5.101 4.527 -0.001 0.000 0.328 103 F C -0.098 175.821 175.800 0.197 0.000 1.136 103 F CA -0.677 57.446 58.000 0.206 0.000 0.930 103 F CB 1.583 40.746 39.000 0.271 0.000 1.166 103 F HN 0.180 nan 8.300 nan 0.000 0.436 104 L N 5.625 127.044 121.223 0.326 0.000 2.283 104 L HA 0.607 4.947 4.340 -0.001 0.000 0.287 104 L C -0.339 176.709 176.870 0.297 0.000 1.073 104 L CA -0.170 54.805 54.840 0.225 0.000 0.822 104 L CB 0.914 43.056 42.059 0.137 0.000 1.186 104 L HN 0.664 nan 8.230 nan 0.000 0.436 105 I N 1.868 122.584 120.570 0.242 0.000 2.908 105 I HA 0.257 4.426 4.170 -0.001 0.000 0.300 105 I C -1.229 174.975 176.117 0.144 0.000 1.385 105 I CA -0.513 60.918 61.300 0.219 0.000 1.004 105 I CB 2.835 40.960 38.000 0.209 0.000 1.309 105 I HN 0.453 nan 8.210 nan 0.000 0.449 106 E N 5.736 125.999 120.200 0.106 0.000 2.070 106 E HA 0.628 4.977 4.350 -0.001 0.000 0.261 106 E C -1.136 175.512 176.600 0.080 0.000 0.926 106 E CA -0.402 56.045 56.400 0.077 0.000 0.760 106 E CB 1.609 31.341 29.700 0.053 0.000 1.133 106 E HN 0.596 nan 8.360 nan 0.000 0.420 107 A N 1.379 124.282 122.820 0.137 0.000 2.513 107 A HA 0.552 4.871 4.320 -0.001 0.000 0.285 107 A C 0.595 178.293 177.584 0.190 0.000 1.047 107 A CA -0.118 51.988 52.037 0.114 0.000 0.864 107 A CB 1.025 20.051 19.000 0.044 0.000 1.373 107 A HN 0.430 nan 8.150 nan 0.000 0.403 108 A N 1.723 124.611 122.820 0.115 0.000 1.972 108 A HA 0.130 4.450 4.320 -0.001 0.000 0.219 108 A C 1.205 178.850 177.584 0.101 0.000 1.169 108 A CA 2.080 54.191 52.037 0.124 0.000 0.635 108 A CB -0.158 18.880 19.000 0.063 0.000 0.810 108 A HN 0.763 nan 8.150 nan 0.000 0.446 109 K N -0.185 120.229 120.400 0.024 0.000 2.358 109 K HA 0.510 4.829 4.320 -0.001 0.000 0.260 109 K C -0.864 175.659 176.600 -0.128 0.000 0.956 109 K CA -0.263 55.998 56.287 -0.043 0.000 0.834 109 K CB 1.647 34.125 32.500 -0.037 0.000 1.102 109 K HN 0.370 nan 8.250 nan 0.000 0.431 110 V N 0.664 120.442 119.914 -0.227 0.000 3.078 110 V HA 0.768 4.887 4.120 -0.001 0.000 0.311 110 V C -1.217 174.729 176.094 -0.248 0.000 1.138 110 V CA -0.933 61.180 62.300 -0.311 0.000 1.007 110 V CB 2.097 33.566 31.823 -0.589 0.000 1.045 110 V HN 0.340 nan 8.190 nan 0.000 0.432 111 V N 2.102 121.884 119.914 -0.219 0.000 2.487 111 V HA 0.883 5.003 4.120 -0.001 0.000 0.298 111 V C 0.391 176.391 176.094 -0.157 0.000 1.028 111 V CA 0.076 62.284 62.300 -0.155 0.000 0.860 111 V CB 1.529 33.281 31.823 -0.118 0.000 0.991 111 V HN 1.454 nan 8.190 nan 0.000 0.427 112 A N 6.043 128.800 122.820 -0.105 0.000 2.318 112 A HA 0.888 5.208 4.320 -0.001 0.000 0.324 112 A C -0.223 177.367 177.584 0.010 0.000 1.170 112 A CA -0.699 51.303 52.037 -0.058 0.000 0.810 112 A CB 0.962 19.951 19.000 -0.018 0.000 1.198 112 A HN 0.819 nan 8.150 nan 0.000 0.484 113 R N 0.602 121.140 120.500 0.064 0.000 2.803 113 R HA 0.817 5.157 4.340 -0.001 0.000 0.276 113 R C -0.750 175.684 176.300 0.223 0.000 0.978 113 R CA -0.609 55.576 56.100 0.142 0.000 0.939 113 R CB 2.495 32.912 30.300 0.194 0.000 1.179 113 R HN 0.882 nan 8.270 nan 0.000 0.472 114 A N 1.451 124.421 122.820 0.251 0.000 2.572 114 A HA 0.559 4.878 4.320 -0.001 0.000 0.295 114 A C -2.109 175.556 177.584 0.134 0.000 1.072 114 A CA -0.569 51.546 52.037 0.129 0.000 0.691 114 A CB 1.660 20.696 19.000 0.061 0.000 1.291 114 A HN 0.724 nan 8.150 nan 0.000 0.404 115 Y N 0.884 120.924 120.300 -0.433 0.000 2.346 115 Y HA 0.511 5.061 4.550 -0.001 0.000 0.332 115 Y C -0.328 175.263 175.900 -0.514 0.000 0.985 115 Y CA -0.677 57.101 58.100 -0.537 0.000 1.112 115 Y CB 1.571 39.269 38.460 -1.270 0.000 1.170 115 Y HN 0.999 nan 8.280 nan 0.000 0.447 116 C N 7.868 126.753 119.300 -0.692 0.000 2.330 116 C HA 0.241 4.700 4.460 -0.001 0.000 0.344 116 C C 1.453 176.063 174.990 -0.632 0.000 1.273 116 C CA -0.303 58.422 59.018 -0.487 0.000 1.879 116 C CB -0.330 27.380 27.740 -0.050 0.000 2.376 116 C HN 1.053 nan 8.230 nan 0.000 0.534 117 N N 4.914 123.387 118.700 -0.380 0.000 2.272 117 N HA -0.171 4.569 4.740 -0.001 0.000 0.185 117 N C 1.079 176.498 175.510 -0.152 0.000 1.014 117 N CA 1.786 54.724 53.050 -0.185 0.000 0.870 117 N CB -0.069 38.310 38.487 -0.179 0.000 0.975 117 N HN 0.702 nan 8.380 nan 0.000 0.433 118 I N 0.567 121.024 120.570 -0.187 0.000 2.899 118 I HA -0.010 4.159 4.170 -0.001 0.000 0.257 118 I C 1.125 176.997 176.117 -0.408 0.000 1.115 118 I CA 0.684 61.783 61.300 -0.336 0.000 1.451 118 I CB -1.340 36.301 38.000 -0.599 0.000 1.251 118 I HN 0.107 nan 8.210 nan 0.000 0.456 119 H N 1.076 120.134 119.070 -0.019 0.000 2.533 119 H HA 0.411 4.967 4.556 -0.001 0.000 0.271 119 H C 1.243 176.578 175.328 0.011 0.000 1.000 119 H CA 0.497 56.523 56.048 -0.037 0.000 1.149 119 H CB -0.160 29.477 29.762 -0.207 0.000 1.375 119 H HN 0.457 nan 8.280 nan 0.000 0.582 120 G N 0.265 108.938 108.800 -0.212 0.000 2.584 120 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.229 120 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.229 120 G C -0.712 174.041 174.900 -0.245 0.000 1.320 120 G CA -0.456 44.440 45.100 -0.339 0.000 0.891 120 G HN 0.580 nan 8.290 nan 0.000 0.573 121 H N -0.599 118.368 119.070 -0.171 0.000 2.580 121 H HA 0.516 5.072 4.556 -0.001 0.000 0.322 121 H C -0.612 174.504 175.328 -0.354 0.000 1.082 121 H CA -0.530 55.506 56.048 -0.019 0.000 1.383 121 H CB 0.566 30.372 29.762 0.072 0.000 1.450 121 H HN 0.477 nan 8.280 nan 0.000 0.505 122 W N 3.769 125.102 121.300 0.055 0.000 3.033 122 W HA 0.340 4.999 4.660 -0.001 0.000 0.336 122 W C -1.052 175.410 176.519 -0.095 0.000 1.173 122 W CA -0.770 56.547 57.345 -0.048 0.000 1.185 122 W CB 1.471 30.938 29.460 0.011 0.000 1.425 122 W HN 0.547 nan 8.180 nan 0.000 0.536 123 K N 0.745 121.208 120.400 0.105 0.000 2.533 123 K HA 1.000 5.320 4.320 -0.001 0.000 0.272 123 K C -1.359 175.271 176.600 0.050 0.000 0.985 123 K CA -1.105 55.199 56.287 0.029 0.000 0.876 123 K CB 2.255 34.699 32.500 -0.093 0.000 1.452 123 K HN 0.600 nan 8.250 nan 0.000 0.439 124 A N 0.696 123.526 122.820 0.018 0.000 2.609 124 A HA 0.663 4.983 4.320 -0.001 0.000 0.291 124 A C -1.854 175.713 177.584 -0.027 0.000 1.096 124 A CA -0.757 51.287 52.037 0.011 0.000 0.684 124 A CB 1.632 20.651 19.000 0.031 0.000 1.282 124 A HN 0.929 nan 8.150 nan 0.000 0.412 125 E N 0.445 120.627 120.200 -0.031 0.000 2.413 125 E HA 0.578 4.927 4.350 -0.001 0.000 0.277 125 E C -1.024 175.549 176.600 -0.044 0.000 0.958 125 E CA -1.029 55.336 56.400 -0.059 0.000 0.779 125 E CB 1.504 31.168 29.700 -0.059 0.000 1.278 125 E HN 0.687 nan 8.360 nan 0.000 0.456 126 N N 0.000 118.662 118.700 -0.064 0.000 1.763 126 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 126 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 126 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667