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 2vpy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPRYAMAIDL SLCVGCAACA VACKMENEVP PGVFNLWIRE REVGEYPNLV DATA SEQUENCE VEFRPEQCLH CENPPCVPVC PTGASYQTKD GLVLVDPKKC IACGACIAAC DATA SEQUENCE PYDARYLHPA GYVSKCTFCA HRLEKGKVPA CVETCPTYCR TFGDLEDPES DATA SEQUENCE PVAKALKAAE RVDVLRPEQG TRPKLFYLNA PSKKGLTRES EVHH 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 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 P HA 0.362 nan 4.420 nan 0.000 0.277 2 P C -0.868 176.223 177.300 -0.348 0.000 1.276 2 P CA -0.119 62.765 63.100 -0.359 0.000 0.788 2 P CB 0.521 31.805 31.700 -0.693 0.000 1.114 3 R N 0.710 121.015 120.500 -0.325 0.000 2.352 3 R HA 0.307 4.647 4.340 0.000 0.000 0.304 3 R C -0.687 175.493 176.300 -0.200 0.000 1.104 3 R CA -0.484 55.510 56.100 -0.177 0.000 0.991 3 R CB 0.320 30.577 30.300 -0.072 0.000 1.140 3 R HN 0.545 nan 8.270 nan 0.000 0.540 4 Y N 1.362 121.648 120.300 -0.023 0.000 2.511 4 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 4 Y C 0.891 176.742 175.900 -0.082 0.000 1.177 4 Y CA 0.140 58.156 58.100 -0.140 0.000 1.422 4 Y CB 1.048 39.496 38.460 -0.020 0.000 1.271 4 Y HN 0.559 nan 8.280 nan 0.000 0.550 5 A N 3.543 126.241 122.820 -0.203 0.000 2.593 5 A HA 0.838 5.158 4.320 0.000 0.000 0.290 5 A C -1.608 175.773 177.584 -0.338 0.000 1.126 5 A CA -0.917 51.087 52.037 -0.055 0.000 0.695 5 A CB 1.894 21.007 19.000 0.189 0.000 1.290 5 A HN 0.695 nan 8.150 nan 0.000 0.414 6 M N 0.509 120.120 119.600 0.019 0.000 2.386 6 M HA 0.746 5.226 4.480 0.000 0.000 0.293 6 M C -1.021 175.344 176.300 0.108 0.000 1.120 6 M CA -0.009 55.316 55.300 0.043 0.000 0.909 6 M CB 2.098 34.775 32.600 0.129 0.000 1.661 6 M HN 1.548 nan 8.290 nan 0.000 0.452 7 A N 5.742 128.615 122.820 0.089 0.000 2.356 7 A HA 0.885 5.205 4.320 0.000 0.000 0.310 7 A C -1.386 176.242 177.584 0.073 0.000 1.075 7 A CA -0.639 51.458 52.037 0.100 0.000 0.746 7 A CB 0.882 19.938 19.000 0.093 0.000 1.221 7 A HN 0.857 nan 8.150 nan 0.000 0.443 8 I N 1.900 122.514 120.570 0.074 0.000 2.436 8 I HA 0.260 4.430 4.170 0.000 0.000 0.289 8 I C -0.982 175.237 176.117 0.171 0.000 1.010 8 I CA -0.709 60.663 61.300 0.119 0.000 1.098 8 I CB 2.059 40.151 38.000 0.154 0.000 1.266 8 I HN 0.577 nan 8.210 nan 0.000 0.434 9 D N 6.384 126.865 120.400 0.134 0.000 2.316 9 D HA 0.252 4.892 4.640 0.000 0.000 0.245 9 D C 0.586 176.965 176.300 0.133 0.000 1.171 9 D CA -0.013 54.062 54.000 0.124 0.000 0.856 9 D CB 1.498 42.355 40.800 0.094 0.000 1.090 9 D HN 0.466 nan 8.370 nan 0.000 0.476 10 L N 2.754 124.060 121.223 0.139 0.000 2.558 10 L HA -0.022 4.318 4.340 0.000 0.000 0.225 10 L C 2.164 179.103 176.870 0.115 0.000 1.128 10 L CA 0.176 55.091 54.840 0.125 0.000 0.868 10 L CB -0.061 42.049 42.059 0.085 0.000 1.006 10 L HN 0.352 nan 8.230 nan 0.000 0.454 11 S N -0.360 115.398 115.700 0.096 0.000 2.470 11 S HA 0.038 4.508 4.470 0.000 0.000 0.225 11 S C 1.648 176.295 174.600 0.079 0.000 1.006 11 S CA 0.365 58.615 58.200 0.084 0.000 0.934 11 S CB 0.035 63.275 63.200 0.066 0.000 0.778 11 S HN 0.429 nan 8.310 nan 0.000 0.517 12 L N 0.447 121.715 121.223 0.074 0.000 2.470 12 L HA 0.356 4.696 4.340 0.000 0.000 0.219 12 L C 1.343 178.226 176.870 0.022 0.000 1.071 12 L CA -0.403 54.468 54.840 0.052 0.000 0.850 12 L CB -0.244 41.853 42.059 0.064 0.000 1.040 12 L HN 0.335 nan 8.230 nan 0.000 0.475 13 C N 1.764 121.090 119.300 0.044 0.000 2.634 13 C HA 0.129 4.589 4.460 0.000 0.000 0.418 13 C C 1.821 176.716 174.990 -0.159 0.000 1.373 13 C CA -0.110 58.908 59.018 -0.000 0.000 1.756 13 C CB 0.218 28.006 27.740 0.081 0.000 2.589 13 C HN 0.361 nan 8.230 nan 0.000 0.602 14 V N 3.869 123.581 119.914 -0.336 0.000 3.380 14 V HA 0.455 4.575 4.120 0.000 0.000 0.307 14 V C 1.239 176.777 176.094 -0.926 0.000 1.434 14 V CA 0.699 62.529 62.300 -0.784 0.000 1.075 14 V CB -0.477 31.074 31.823 -0.454 0.000 0.954 14 V HN 1.660 nan 8.190 nan 0.000 0.444 15 G N 1.583 110.125 108.800 -0.429 0.000 2.249 15 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 15 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 15 G C 0.261 175.105 174.900 -0.092 0.000 1.036 15 G CA 0.305 45.329 45.100 -0.127 0.000 0.824 15 G HN 1.665 nan 8.290 nan 0.000 0.504 16 C N -0.790 118.439 119.300 -0.118 0.000 2.289 16 C HA 0.793 5.253 4.460 0.000 0.000 0.340 16 C C 1.556 176.524 174.990 -0.036 0.000 1.152 16 C CA -0.669 58.305 59.018 -0.074 0.000 1.650 16 C CB 0.129 27.815 27.740 -0.090 0.000 2.203 16 C HN 1.671 nan 8.230 nan 0.000 0.511 17 A N 3.161 125.977 122.820 -0.006 0.000 2.510 17 A HA 0.383 4.703 4.320 0.000 0.000 0.232 17 A C 1.857 179.446 177.584 0.009 0.000 1.715 17 A CA 0.772 52.815 52.037 0.011 0.000 1.612 17 A CB -0.856 18.164 19.000 0.034 0.000 0.795 17 A HN 1.517 nan 8.150 nan 0.000 0.637 18 A N -0.139 122.672 122.820 -0.014 0.000 1.877 18 A HA -0.229 4.091 4.320 0.000 0.000 0.216 18 A C 2.397 179.978 177.584 -0.005 0.000 1.186 18 A CA 1.836 53.862 52.037 -0.017 0.000 0.620 18 A CB -1.452 17.521 19.000 -0.045 0.000 0.822 18 A HN 1.356 nan 8.150 nan 0.000 0.443 19 C N -1.143 118.152 119.300 -0.007 0.000 2.429 19 C HA 0.169 4.630 4.460 0.000 0.000 0.277 19 C C 2.891 177.902 174.990 0.035 0.000 1.262 19 C CA 0.558 59.577 59.018 0.002 0.000 1.733 19 C CB -1.562 26.176 27.740 -0.003 0.000 2.010 19 C HN 0.683 nan 8.230 nan 0.000 0.483 20 A N 1.033 123.884 122.820 0.051 0.000 1.933 20 A HA 0.020 4.340 4.320 0.000 0.000 0.218 20 A C 2.400 180.054 177.584 0.116 0.000 1.175 20 A CA 2.276 54.374 52.037 0.101 0.000 0.628 20 A CB -0.784 18.283 19.000 0.112 0.000 0.814 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 V N -0.371 119.591 119.914 0.080 0.000 2.407 21 V HA -0.135 3.986 4.120 0.000 0.000 0.245 21 V C 3.008 179.134 176.094 0.053 0.000 1.041 21 V CA 1.563 63.906 62.300 0.071 0.000 1.040 21 V CB -1.211 30.641 31.823 0.048 0.000 0.671 21 V HN 0.588 nan 8.190 nan 0.000 0.455 22 A N -0.552 122.290 122.820 0.037 0.000 1.883 22 A HA -0.314 4.006 4.320 0.000 0.000 0.217 22 A C 2.456 180.067 177.584 0.045 0.000 1.186 22 A CA 2.263 54.317 52.037 0.028 0.000 0.624 22 A CB -1.231 17.774 19.000 0.008 0.000 0.822 22 A HN 0.622 nan 8.150 nan 0.000 0.444 23 C N -0.613 118.724 119.300 0.062 0.000 2.436 23 C HA -0.083 4.377 4.460 0.000 0.000 0.277 23 C C 2.628 177.670 174.990 0.087 0.000 1.241 23 C CA 1.623 60.693 59.018 0.087 0.000 1.721 23 C CB -1.019 26.787 27.740 0.110 0.000 2.043 23 C HN 0.535 nan 8.230 nan 0.000 0.472 24 K N 0.253 120.705 120.400 0.087 0.000 2.107 24 K HA -0.184 4.136 4.320 0.000 0.000 0.211 24 K C 2.056 178.674 176.600 0.030 0.000 1.049 24 K CA 1.855 58.174 56.287 0.053 0.000 0.927 24 K CB -0.459 32.074 32.500 0.054 0.000 0.714 24 K HN 0.548 nan 8.250 nan 0.000 0.452 25 M N -0.240 119.382 119.600 0.035 0.000 2.115 25 M HA -0.101 4.379 4.480 0.000 0.000 0.261 25 M C 2.179 178.495 176.300 0.028 0.000 1.079 25 M CA 1.299 56.614 55.300 0.024 0.000 1.143 25 M CB -0.993 31.619 32.600 0.022 0.000 1.332 25 M HN 0.069 nan 8.290 nan 0.000 0.421 26 E N 1.209 121.434 120.200 0.043 0.000 2.085 26 E HA -0.193 4.157 4.350 0.000 0.000 0.194 26 E C 1.133 177.753 176.600 0.034 0.000 0.994 26 E CA 1.871 58.305 56.400 0.056 0.000 0.801 26 E CB -0.194 29.563 29.700 0.096 0.000 0.743 26 E HN 0.595 nan 8.360 nan 0.000 0.453 27 N N -0.117 118.614 118.700 0.051 0.000 2.280 27 N HA 0.075 4.815 4.740 0.000 0.000 0.192 27 N C -0.693 174.845 175.510 0.046 0.000 1.109 27 N CA 0.473 53.547 53.050 0.041 0.000 0.855 27 N CB 0.425 38.976 38.487 0.106 0.000 0.974 27 N HN 0.150 nan 8.380 nan 0.000 0.482 28 E N -0.580 119.637 120.200 0.028 0.000 2.722 28 E HA -0.185 4.165 4.350 0.000 0.000 0.265 28 E C -0.733 175.872 176.600 0.009 0.000 1.081 28 E CA 0.029 56.441 56.400 0.019 0.000 0.781 28 E CB -1.745 27.974 29.700 0.030 0.000 1.372 28 E HN 0.106 nan 8.360 nan 0.000 0.423 29 V N 2.091 122.004 119.914 -0.002 0.000 2.506 29 V HA -0.011 4.109 4.120 0.000 0.000 0.296 29 V C -0.871 175.093 176.094 -0.215 0.000 1.004 29 V CA -0.127 62.127 62.300 -0.077 0.000 1.150 29 V CB -0.438 31.338 31.823 -0.078 0.000 0.911 29 V HN 0.129 nan 8.190 nan 0.000 0.476 30 P HA 0.109 nan 4.420 nan 0.000 0.270 30 P C -2.096 174.976 177.300 -0.381 0.000 1.227 30 P CA -1.265 61.639 63.100 -0.328 0.000 0.788 30 P CB 0.014 31.467 31.700 -0.411 0.000 0.926 31 P HA -0.180 nan 4.420 nan 0.000 0.212 31 P C 1.518 178.566 177.300 -0.420 0.000 1.174 31 P CA 2.264 65.183 63.100 -0.302 0.000 0.934 31 P CB -0.712 30.879 31.700 -0.182 0.000 0.791 32 G N -1.323 107.270 108.800 -0.345 0.000 2.882 32 G HA2 0.176 4.136 3.960 0.000 0.000 0.206 32 G HA3 0.176 4.136 3.960 0.000 0.000 0.206 32 G C 0.291 174.909 174.900 -0.471 0.000 1.155 32 G CA 0.322 45.225 45.100 -0.329 0.000 0.800 32 G HN 0.380 nan 8.290 nan 0.000 0.524 33 V N -3.910 115.511 119.914 -0.821 0.000 3.141 33 V HA 0.939 5.059 4.120 0.000 0.000 0.312 33 V C -1.287 174.047 176.094 -1.265 0.000 1.157 33 V CA -1.937 59.808 62.300 -0.924 0.000 1.041 33 V CB 1.916 33.029 31.823 -1.184 0.000 1.071 33 V HN -0.037 nan 8.190 nan 0.000 0.441 34 F N 0.038 119.746 119.950 -0.403 0.000 2.588 34 F HA 0.520 5.047 4.527 0.000 0.000 0.314 34 F C 0.789 176.741 175.800 0.254 0.000 1.134 34 F CA -0.610 57.363 58.000 -0.045 0.000 0.961 34 F CB 2.024 41.090 39.000 0.108 0.000 1.239 34 F HN 0.534 nan 8.300 nan 0.000 0.448 35 N N 0.987 119.971 118.700 0.474 0.000 2.416 35 N HA 0.072 4.812 4.740 0.000 0.000 0.177 35 N C -0.700 175.066 175.510 0.427 0.000 1.036 35 N CA 0.383 53.733 53.050 0.499 0.000 0.901 35 N CB 0.608 39.297 38.487 0.337 0.000 0.976 35 N HN 0.255 nan 8.380 nan 0.000 0.444 36 L N 0.404 121.887 121.223 0.432 0.000 2.455 36 L HA 0.458 4.798 4.340 0.000 0.000 0.264 36 L C -1.886 175.189 176.870 0.342 0.000 0.968 36 L CA -0.912 54.026 54.840 0.163 0.000 0.827 36 L CB 0.859 42.972 42.059 0.091 0.000 1.317 36 L HN 0.155 nan 8.230 nan 0.000 0.407 37 W N 4.273 125.596 121.300 0.038 0.000 3.042 37 W HA 0.849 5.509 4.660 0.000 0.000 0.342 37 W C -1.795 174.716 176.519 -0.014 0.000 1.240 37 W CA -1.033 56.270 57.345 -0.069 0.000 1.166 37 W CB 0.830 30.180 29.460 -0.182 0.000 1.469 37 W HN 0.306 nan 8.180 nan 0.000 0.579 38 I N 2.623 123.289 120.570 0.160 0.000 2.433 38 I HA 0.473 4.643 4.170 0.000 0.000 0.292 38 I C -0.187 176.029 176.117 0.166 0.000 1.001 38 I CA -1.183 60.172 61.300 0.092 0.000 1.119 38 I CB 1.371 39.423 38.000 0.088 0.000 1.289 38 I HN 0.725 nan 8.210 nan 0.000 0.438 39 R N 4.620 125.200 120.500 0.133 0.000 2.532 39 R HA 0.566 4.906 4.340 0.000 0.000 0.295 39 R C -0.799 175.528 176.300 0.045 0.000 0.968 39 R CA -0.441 55.728 56.100 0.115 0.000 0.916 39 R CB 1.944 32.322 30.300 0.130 0.000 1.124 39 R HN 0.815 nan 8.270 nan 0.000 0.463 40 E N 4.045 124.248 120.200 0.005 0.000 2.246 40 E HA 0.337 4.687 4.350 0.000 0.000 0.266 40 E C -1.448 175.071 176.600 -0.134 0.000 0.880 40 E CA -0.766 55.582 56.400 -0.088 0.000 0.762 40 E CB 1.534 31.231 29.700 -0.006 0.000 1.180 40 E HN 0.506 nan 8.360 nan 0.000 0.416 41 R N 2.793 123.165 120.500 -0.213 0.000 2.621 41 R HA 0.208 4.548 4.340 0.000 0.000 0.284 41 R C -1.053 175.120 176.300 -0.212 0.000 0.998 41 R CA -0.728 55.267 56.100 -0.175 0.000 0.895 41 R CB 1.845 32.061 30.300 -0.140 0.000 1.195 41 R HN 0.725 nan 8.270 nan 0.000 0.450 42 E N 2.153 122.254 120.200 -0.165 0.000 2.222 42 E HA 0.467 4.817 4.350 0.000 0.000 0.272 42 E C -1.127 175.399 176.600 -0.124 0.000 0.982 42 E CA -0.840 55.468 56.400 -0.154 0.000 0.842 42 E CB 1.964 31.589 29.700 -0.125 0.000 1.144 42 E HN 0.115 nan 8.360 nan 0.000 0.397 43 V N 1.673 121.521 119.914 -0.109 0.000 2.447 43 V HA 0.649 4.769 4.120 0.000 0.000 0.292 43 V C 0.285 176.341 176.094 -0.065 0.000 1.021 43 V CA 0.099 62.349 62.300 -0.084 0.000 0.850 43 V CB 0.491 32.267 31.823 -0.078 0.000 1.005 43 V HN 1.098 nan 8.190 nan 0.000 0.426 44 G N 3.877 112.644 108.800 -0.055 0.000 2.662 44 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 44 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 44 G C -0.646 174.223 174.900 -0.053 0.000 1.271 44 G CA -0.685 44.391 45.100 -0.040 0.000 0.816 44 G HN 0.618 nan 8.290 nan 0.000 0.608 45 E N -0.708 119.473 120.200 -0.031 0.000 2.622 45 E HA 0.348 4.698 4.350 0.000 0.000 0.255 45 E C 1.316 177.902 176.600 -0.023 0.000 1.313 45 E CA -0.289 56.086 56.400 -0.043 0.000 1.011 45 E CB 0.372 30.096 29.700 0.040 0.000 1.173 45 E HN 0.494 nan 8.360 nan 0.000 0.601 46 Y N 0.581 120.881 120.300 0.001 0.000 2.100 46 Y HA -0.259 4.291 4.550 0.000 0.000 0.267 46 Y C -0.022 175.880 175.900 0.003 0.000 1.250 46 Y CA 2.148 60.250 58.100 0.002 0.000 1.105 46 Y CB -1.491 36.971 38.460 0.003 0.000 0.924 46 Y HN 0.527 nan 8.280 nan 0.000 0.508 47 P HA 0.178 nan 4.420 nan 0.000 0.274 47 P C -0.997 176.341 177.300 0.063 0.000 1.352 47 P CA 0.582 63.745 63.100 0.105 0.000 0.947 47 P CB 0.554 32.304 31.700 0.082 0.000 1.437 48 N N 0.517 119.250 118.700 0.053 0.000 2.805 48 N HA 0.134 4.874 4.740 0.000 0.000 0.216 48 N C -1.579 173.936 175.510 0.009 0.000 1.447 48 N CA -0.231 52.835 53.050 0.027 0.000 0.785 48 N CB 0.525 39.026 38.487 0.023 0.000 1.458 48 N HN -0.027 nan 8.380 nan 0.000 0.547 49 L N 1.321 122.546 121.223 0.003 0.000 2.277 49 L HA 0.549 4.889 4.340 0.000 0.000 0.284 49 L C -0.721 176.133 176.870 -0.027 0.000 1.028 49 L CA -0.788 54.038 54.840 -0.023 0.000 0.835 49 L CB 1.385 43.427 42.059 -0.030 0.000 1.215 49 L HN 0.023 nan 8.230 nan 0.000 0.425 50 V N 5.397 125.283 119.914 -0.047 0.000 2.581 50 V HA 0.620 4.740 4.120 0.000 0.000 0.303 50 V C -0.451 175.576 176.094 -0.112 0.000 1.041 50 V CA -0.728 61.538 62.300 -0.058 0.000 0.907 50 V CB 2.245 34.038 31.823 -0.050 0.000 0.994 50 V HN 0.392 nan 8.190 nan 0.000 0.442 51 V N 3.709 123.532 119.914 -0.153 0.000 2.487 51 V HA 0.459 4.579 4.120 0.000 0.000 0.298 51 V C -0.225 175.588 176.094 -0.468 0.000 1.028 51 V CA -0.605 61.492 62.300 -0.339 0.000 0.860 51 V CB 1.771 33.340 31.823 -0.423 0.000 0.991 51 V HN 0.950 nan 8.190 nan 0.000 0.427 52 E N 4.224 124.131 120.200 -0.488 0.000 2.133 52 E HA 0.521 4.871 4.350 0.000 0.000 0.274 52 E C -1.726 174.571 176.600 -0.506 0.000 0.930 52 E CA -0.532 55.642 56.400 -0.376 0.000 0.770 52 E CB 1.103 30.674 29.700 -0.215 0.000 1.104 52 E HN 0.527 nan 8.360 nan 0.000 0.403 53 F N 3.778 123.698 119.950 -0.050 0.000 2.427 53 F HA 0.464 4.991 4.527 0.000 0.000 0.346 53 F C 0.601 176.363 175.800 -0.065 0.000 1.120 53 F CA -0.823 57.153 58.000 -0.040 0.000 1.033 53 F CB 1.402 40.390 39.000 -0.021 0.000 1.126 53 F HN 0.222 nan 8.300 nan 0.000 0.462 54 R N 4.483 125.028 120.500 0.075 0.000 2.539 54 R HA 0.382 4.722 4.340 0.000 0.000 0.295 54 R C -3.170 173.131 176.300 0.002 0.000 1.138 54 R CA -1.904 54.178 56.100 -0.029 0.000 0.936 54 R CB 2.095 32.283 30.300 -0.187 0.000 1.182 54 R HN 0.244 nan 8.270 nan 0.000 0.459 55 P HA 0.196 nan 4.420 nan 0.000 0.279 55 P C -1.200 176.020 177.300 -0.134 0.000 1.239 55 P CA -0.152 62.919 63.100 -0.048 0.000 0.789 55 P CB 0.998 32.696 31.700 -0.003 0.000 0.933 56 E N 1.741 121.609 120.200 -0.553 0.000 2.234 56 E HA 0.414 4.764 4.350 0.000 0.000 0.266 56 E C -0.495 175.340 176.600 -1.276 0.000 0.877 56 E CA -0.623 55.310 56.400 -0.777 0.000 0.758 56 E CB 1.837 31.104 29.700 -0.721 0.000 1.170 56 E HN 0.457 nan 8.360 nan 0.000 0.415 57 Q N 0.755 120.158 119.800 -0.662 0.000 2.804 57 Q HA 0.319 4.659 4.340 0.000 0.000 0.302 57 Q C -0.763 175.127 176.000 -0.183 0.000 0.885 57 Q CA -1.024 54.525 55.803 -0.423 0.000 0.759 57 Q CB 0.847 29.458 28.738 -0.212 0.000 1.465 57 Q HN 0.618 nan 8.270 nan 0.000 0.432 58 C N 1.660 120.910 119.300 -0.084 0.000 2.275 58 C HA -0.009 4.451 4.460 0.000 0.000 0.391 58 C C 1.339 176.181 174.990 -0.247 0.000 1.503 58 C CA 0.326 59.227 59.018 -0.195 0.000 1.502 58 C CB -1.168 26.354 27.740 -0.363 0.000 2.529 58 C HN 0.696 nan 8.230 nan 0.000 0.588 59 L N 6.046 127.070 121.223 -0.332 0.000 2.607 59 L HA 0.225 4.565 4.340 0.000 0.000 0.228 59 L C 1.146 177.864 176.870 -0.253 0.000 1.123 59 L CA -0.101 54.543 54.840 -0.327 0.000 0.890 59 L CB -0.724 41.031 42.059 -0.507 0.000 1.103 59 L HN 0.788 nan 8.230 nan 0.000 0.468 60 H N -0.125 118.706 119.070 -0.398 0.000 2.591 60 H HA -0.162 4.394 4.556 0.000 0.000 0.325 60 H C 0.307 175.516 175.328 -0.197 0.000 1.096 60 H CA 0.178 56.010 56.048 -0.360 0.000 1.108 60 H CB -1.371 28.013 29.762 -0.631 0.000 1.590 60 H HN 0.415 nan 8.280 nan 0.000 0.399 61 C N 0.725 119.942 119.300 -0.140 0.000 2.597 61 C HA -0.056 4.404 4.460 0.000 0.000 0.412 61 C C 2.310 177.291 174.990 -0.016 0.000 1.348 61 C CA 0.210 59.182 59.018 -0.075 0.000 1.769 61 C CB 0.343 28.063 27.740 -0.034 0.000 2.641 61 C HN 0.743 nan 8.230 nan 0.000 0.612 62 E N 1.152 121.357 120.200 0.009 0.000 2.216 62 E HA -0.100 4.250 4.350 0.000 0.000 0.192 62 E C 0.708 177.328 176.600 0.033 0.000 0.988 62 E CA 0.775 57.197 56.400 0.036 0.000 0.834 62 E CB 0.098 29.830 29.700 0.052 0.000 0.772 62 E HN 0.668 nan 8.360 nan 0.000 0.479 63 N N 0.805 119.522 118.700 0.029 0.000 2.918 63 N HA 0.142 4.882 4.740 0.000 0.000 0.270 63 N C -2.771 172.756 175.510 0.028 0.000 1.536 63 N CA -2.317 50.751 53.050 0.031 0.000 0.877 63 N CB 1.022 39.530 38.487 0.035 0.000 1.190 63 N HN -0.080 nan 8.380 nan 0.000 0.492 64 P HA 0.194 nan 4.420 nan 0.000 0.269 64 P C -2.091 175.218 177.300 0.015 0.000 1.252 64 P CA -0.990 62.116 63.100 0.009 0.000 0.780 64 P CB 1.209 32.897 31.700 -0.020 0.000 0.829 65 P HA -0.064 nan 4.420 nan 0.000 0.234 65 P C 1.254 178.559 177.300 0.008 0.000 1.167 65 P CA 0.561 63.670 63.100 0.016 0.000 0.763 65 P CB -0.329 31.379 31.700 0.014 0.000 0.835 66 C N -3.205 116.098 119.300 0.004 0.000 2.562 66 C HA 0.180 4.640 4.460 0.000 0.000 0.266 66 C C 2.259 177.245 174.990 -0.007 0.000 1.382 66 C CA -0.299 58.715 59.018 -0.006 0.000 1.742 66 C CB -1.762 25.968 27.740 -0.017 0.000 1.812 66 C HN 0.033 nan 8.230 nan 0.000 0.559 67 V N 2.371 122.285 119.914 0.000 0.000 2.391 67 V HA 0.077 4.197 4.120 0.000 0.000 0.237 67 V C 0.234 176.342 176.094 0.023 0.000 1.046 67 V CA 1.623 63.931 62.300 0.014 0.000 1.053 67 V CB -1.409 30.426 31.823 0.020 0.000 0.704 67 V HN 0.208 nan 8.190 nan 0.000 0.475 68 P HA -0.146 nan 4.420 nan 0.000 0.219 68 P C 1.538 178.849 177.300 0.018 0.000 1.144 68 P CA 1.391 64.504 63.100 0.021 0.000 0.806 68 P CB 0.004 31.715 31.700 0.018 0.000 0.771 69 V N -0.889 119.034 119.914 0.015 0.000 3.649 69 V HA 0.033 4.153 4.120 0.000 0.000 0.275 69 V C 1.027 177.129 176.094 0.013 0.000 1.281 69 V CA 0.084 62.391 62.300 0.012 0.000 1.143 69 V CB -0.613 31.215 31.823 0.007 0.000 0.892 69 V HN 0.170 nan 8.190 nan 0.000 0.441 70 C N 3.054 122.365 119.300 0.018 0.000 2.394 70 C HA 0.418 4.878 4.460 0.000 0.000 0.362 70 C C 0.285 175.288 174.990 0.022 0.000 1.268 70 C CA -1.267 57.764 59.018 0.022 0.000 1.828 70 C CB 0.918 28.675 27.740 0.030 0.000 2.442 70 C HN 0.465 nan 8.230 nan 0.000 0.549 71 P HA -0.000 nan 4.420 nan 0.000 0.217 71 P C 0.846 178.155 177.300 0.016 0.000 1.151 71 P CA 1.163 64.272 63.100 0.016 0.000 0.828 71 P CB 0.059 31.767 31.700 0.013 0.000 0.788 72 T N -0.766 113.799 114.554 0.019 0.000 2.833 72 T HA 0.489 4.839 4.350 0.000 0.000 0.292 72 T C 1.136 175.849 174.700 0.023 0.000 1.031 72 T CA 0.129 62.239 62.100 0.017 0.000 0.937 72 T CB 0.577 69.456 68.868 0.020 0.000 1.256 72 T HN 0.015 nan 8.240 nan 0.000 0.551 73 G N -0.307 108.506 108.800 0.022 0.000 3.805 73 G HA2 0.443 4.403 3.960 0.000 0.000 0.290 73 G HA3 0.443 4.403 3.960 0.000 0.000 0.290 73 G C 1.233 176.176 174.900 0.073 0.000 1.077 73 G CA 0.463 45.585 45.100 0.037 0.000 0.852 73 G HN 0.727 nan 8.290 nan 0.000 0.531 74 A N 0.408 123.272 122.820 0.073 0.000 1.908 74 A HA 0.040 4.361 4.320 0.000 0.000 0.218 74 A C 1.824 179.527 177.584 0.199 0.000 1.181 74 A CA 1.354 53.457 52.037 0.111 0.000 0.627 74 A CB -0.320 18.718 19.000 0.063 0.000 0.818 74 A HN 0.465 nan 8.150 nan 0.000 0.445 75 S N -0.142 115.636 115.700 0.129 0.000 2.448 75 S HA 0.499 4.969 4.470 0.000 0.000 0.279 75 S C -0.639 174.056 174.600 0.157 0.000 1.195 75 S CA -0.467 57.781 58.200 0.079 0.000 1.051 75 S CB -0.374 62.842 63.200 0.027 0.000 0.948 75 S HN 0.540 nan 8.310 nan 0.000 0.493 76 Y N 1.860 122.162 120.300 0.003 0.000 2.571 76 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 76 Y C -0.838 175.076 175.900 0.024 0.000 1.076 76 Y CA -1.261 56.846 58.100 0.012 0.000 1.029 76 Y CB 1.035 39.503 38.460 0.014 0.000 1.308 76 Y HN 0.483 nan 8.280 nan 0.000 0.461 77 Q N 2.301 122.188 119.800 0.145 0.000 2.307 77 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 77 Q C -0.900 175.224 176.000 0.207 0.000 0.961 77 Q CA -0.633 55.224 55.803 0.090 0.000 0.882 77 Q CB 1.747 30.527 28.738 0.069 0.000 1.264 77 Q HN 0.945 nan 8.270 nan 0.000 0.446 78 T N 2.693 117.362 114.554 0.192 0.000 2.828 78 T HA 0.054 4.404 4.350 0.000 0.000 0.290 78 T C 0.875 175.670 174.700 0.159 0.000 1.019 78 T CA -0.295 61.940 62.100 0.225 0.000 1.031 78 T CB 0.835 69.836 68.868 0.221 0.000 1.001 78 T HN 0.536 nan 8.240 nan 0.000 0.531 79 K N 0.857 121.340 120.400 0.138 0.000 2.362 79 K HA 0.001 4.321 4.320 0.000 0.000 0.200 79 K C 1.157 177.804 176.600 0.080 0.000 1.046 79 K CA 1.082 57.425 56.287 0.093 0.000 0.952 79 K CB 0.123 32.666 32.500 0.071 0.000 0.753 79 K HN 0.426 nan 8.250 nan 0.000 0.466 80 D N -1.591 118.882 120.400 0.122 0.000 2.369 80 D HA 0.140 4.780 4.640 0.000 0.000 0.211 80 D C 0.519 176.909 176.300 0.151 0.000 1.077 80 D CA 0.724 54.778 54.000 0.090 0.000 0.842 80 D CB 0.944 41.846 40.800 0.170 0.000 0.947 80 D HN 0.303 nan 8.370 nan 0.000 0.509 81 G N 1.194 110.099 108.800 0.175 0.000 2.148 81 G HA2 -0.207 3.753 3.960 0.000 0.000 0.203 81 G HA3 -0.207 3.753 3.960 0.000 0.000 0.203 81 G C 0.103 175.143 174.900 0.234 0.000 0.993 81 G CA -0.445 44.766 45.100 0.185 0.000 0.661 81 G HN 0.242 nan 8.290 nan 0.000 0.518 82 L N 0.859 122.225 121.223 0.238 0.000 2.307 82 L HA 0.655 4.995 4.340 0.000 0.000 0.282 82 L C 0.390 177.341 176.870 0.135 0.000 1.051 82 L CA -1.160 53.816 54.840 0.227 0.000 0.804 82 L CB 1.842 43.999 42.059 0.163 0.000 1.197 82 L HN -0.085 nan 8.230 nan 0.000 0.431 83 V N 5.237 125.244 119.914 0.155 0.000 2.350 83 V HA 0.482 4.602 4.120 0.000 0.000 0.276 83 V C 0.203 176.159 176.094 -0.229 0.000 1.028 83 V CA -0.192 62.021 62.300 -0.145 0.000 0.860 83 V CB 1.458 33.120 31.823 -0.268 0.000 0.990 83 V HN 0.547 nan 8.190 nan 0.000 0.453 84 L N 4.715 125.663 121.223 -0.459 0.000 2.301 84 L HA 0.762 5.102 4.340 0.000 0.000 0.249 84 L C -1.061 175.520 176.870 -0.481 0.000 1.069 84 L CA -1.091 53.472 54.840 -0.460 0.000 0.865 84 L CB 2.499 44.257 42.059 -0.502 0.000 1.467 84 L HN 0.247 nan 8.230 nan 0.000 0.419 85 V N 0.026 119.814 119.914 -0.210 0.000 2.531 85 V HA 0.254 4.374 4.120 0.000 0.000 0.301 85 V C -1.129 175.027 176.094 0.103 0.000 1.034 85 V CA -0.482 61.797 62.300 -0.034 0.000 0.865 85 V CB 1.900 33.717 31.823 -0.011 0.000 0.995 85 V HN 0.640 nan 8.190 nan 0.000 0.424 86 D N 6.937 127.474 120.400 0.229 0.000 2.441 86 D HA 0.301 4.941 4.640 0.000 0.000 0.221 86 D C -1.643 174.639 176.300 -0.031 0.000 1.156 86 D CA -2.094 51.982 54.000 0.125 0.000 0.896 86 D CB 1.979 42.837 40.800 0.096 0.000 1.028 86 D HN 0.216 nan 8.370 nan 0.000 0.509 87 P HA -0.118 nan 4.420 nan 0.000 0.222 87 P C 0.880 178.051 177.300 -0.216 0.000 1.142 87 P CA 0.923 63.809 63.100 -0.358 0.000 0.788 87 P CB 0.311 31.433 31.700 -0.962 0.000 0.767 88 K N -0.395 119.921 120.400 -0.140 0.000 2.365 88 K HA -0.035 4.285 4.320 0.000 0.000 0.199 88 K C 1.615 178.186 176.600 -0.047 0.000 1.045 88 K CA 1.013 57.248 56.287 -0.087 0.000 0.962 88 K CB -0.009 32.447 32.500 -0.072 0.000 0.759 88 K HN 0.146 nan 8.250 nan 0.000 0.469 89 K N -0.927 119.454 120.400 -0.032 0.000 2.380 89 K HA 0.122 4.442 4.320 0.000 0.000 0.198 89 K C 0.010 176.616 176.600 0.009 0.000 1.070 89 K CA -0.213 56.069 56.287 -0.008 0.000 1.040 89 K CB 0.683 33.182 32.500 -0.002 0.000 0.903 89 K HN 0.031 nan 8.250 nan 0.000 0.549 90 C N 2.731 122.038 119.300 0.012 0.000 2.648 90 C HA 0.155 4.615 4.460 0.000 0.000 0.415 90 C C 1.700 176.721 174.990 0.053 0.000 1.366 90 C CA -0.559 58.486 59.018 0.043 0.000 1.756 90 C CB -0.922 26.865 27.740 0.077 0.000 2.549 90 C HN 0.560 nan 8.230 nan 0.000 0.597 91 I N 4.232 124.829 120.570 0.046 0.000 4.018 91 I HA 0.379 4.549 4.170 0.000 0.000 0.337 91 I C 1.195 177.339 176.117 0.044 0.000 1.327 91 I CA 0.499 61.823 61.300 0.040 0.000 1.100 91 I CB -0.438 37.578 38.000 0.027 0.000 1.025 91 I HN 0.837 nan 8.210 nan 0.000 0.396 92 A N 1.648 124.500 122.820 0.053 0.000 2.687 92 A HA -0.262 4.058 4.320 0.000 0.000 0.299 92 A C 1.491 179.092 177.584 0.028 0.000 1.497 92 A CA 0.978 53.042 52.037 0.045 0.000 0.751 92 A CB -2.575 16.454 19.000 0.048 0.000 1.048 92 A HN 1.001 nan 8.150 nan 0.000 0.464 93 C N -2.605 116.710 119.300 0.025 0.000 2.495 93 C HA 0.510 4.970 4.460 0.000 0.000 0.275 93 C C 2.364 177.362 174.990 0.014 0.000 1.392 93 C CA 0.652 59.681 59.018 0.018 0.000 1.766 93 C CB -0.840 26.910 27.740 0.016 0.000 1.933 93 C HN 2.660 nan 8.230 nan 0.000 0.519 94 G N 0.464 109.272 108.800 0.014 0.000 2.148 94 G HA2 -0.122 3.838 3.960 0.000 0.000 0.254 94 G HA3 -0.122 3.838 3.960 0.000 0.000 0.254 94 G C 1.149 176.053 174.900 0.006 0.000 0.981 94 G CA 0.732 45.837 45.100 0.009 0.000 0.670 94 G HN 1.308 nan 8.290 nan 0.000 0.528 95 A N -0.126 122.698 122.820 0.007 0.000 1.902 95 A HA 0.028 4.348 4.320 0.000 0.000 0.217 95 A C 2.863 180.448 177.584 0.003 0.000 1.181 95 A CA 2.622 54.662 52.037 0.005 0.000 0.623 95 A CB -1.161 17.844 19.000 0.008 0.000 0.818 95 A HN 1.755 nan 8.150 nan 0.000 0.443 96 C N -0.931 118.370 119.300 0.002 0.000 2.435 96 C HA 0.079 4.539 4.460 0.000 0.000 0.279 96 C C 2.376 177.365 174.990 -0.002 0.000 1.321 96 C CA 0.604 59.620 59.018 -0.003 0.000 1.752 96 C CB -1.623 26.111 27.740 -0.010 0.000 1.959 96 C HN 0.513 nan 8.230 nan 0.000 0.500 97 I N 2.374 122.945 120.570 0.001 0.000 2.202 97 I HA -0.087 4.083 4.170 0.000 0.000 0.242 97 I C 3.124 179.243 176.117 0.003 0.000 1.091 97 I CA 1.537 62.842 61.300 0.008 0.000 1.368 97 I CB -0.670 37.337 38.000 0.012 0.000 1.058 97 I HN 0.324 nan 8.210 nan 0.000 0.410 98 A N 0.804 123.624 122.820 -0.001 0.000 1.917 98 A HA -0.214 4.106 4.320 0.000 0.000 0.219 98 A C 2.460 180.036 177.584 -0.014 0.000 1.182 98 A CA 2.176 54.209 52.037 -0.007 0.000 0.633 98 A CB -0.819 18.177 19.000 -0.005 0.000 0.819 98 A HN 0.460 nan 8.150 nan 0.000 0.448 99 A N -1.792 121.021 122.820 -0.010 0.000 2.021 99 A HA 0.095 4.415 4.320 0.000 0.000 0.216 99 A C 1.394 178.967 177.584 -0.019 0.000 1.163 99 A CA 0.755 52.784 52.037 -0.014 0.000 0.676 99 A CB -0.954 18.043 19.000 -0.005 0.000 0.818 99 A HN 0.671 nan 8.150 nan 0.000 0.453 100 C N 1.773 121.070 119.300 -0.005 0.000 2.627 100 C HA 0.427 4.887 4.460 0.000 0.000 0.404 100 C C -1.337 173.614 174.990 -0.065 0.000 1.340 100 C CA -1.296 57.732 59.018 0.015 0.000 1.758 100 C CB 0.030 27.809 27.740 0.065 0.000 2.501 100 C HN 0.394 nan 8.230 nan 0.000 0.588 101 P HA 0.092 nan 4.420 nan 0.000 0.245 101 P C -0.354 176.571 177.300 -0.626 0.000 1.212 101 P CA 0.966 63.762 63.100 -0.507 0.000 0.774 101 P CB -0.162 31.075 31.700 -0.770 0.000 0.999 102 Y N -1.111 119.236 120.300 0.078 0.000 2.612 102 Y HA 0.172 4.722 4.550 0.000 0.000 0.250 102 Y C 0.442 176.490 175.900 0.246 0.000 1.175 102 Y CA -0.660 57.526 58.100 0.144 0.000 1.205 102 Y CB -0.316 38.214 38.460 0.117 0.000 1.201 102 Y HN -0.155 nan 8.280 nan 0.000 0.532 103 D N 0.329 120.871 120.400 0.238 0.000 2.737 103 D HA -0.241 4.399 4.640 0.000 0.000 0.233 103 D C 1.199 177.698 176.300 0.332 0.000 1.155 103 D CA 0.925 55.031 54.000 0.178 0.000 0.667 103 D CB -0.853 39.971 40.800 0.040 0.000 1.060 103 D HN 0.547 nan 8.370 nan 0.000 0.427 104 A N -0.336 122.718 122.820 0.389 0.000 2.132 104 A HA 0.062 4.382 4.320 0.000 0.000 0.213 104 A C 1.098 178.860 177.584 0.297 0.000 1.154 104 A CA 0.519 52.820 52.037 0.440 0.000 0.753 104 A CB 0.416 19.571 19.000 0.259 0.000 0.826 104 A HN 0.306 nan 8.150 nan 0.000 0.469 105 R N -1.248 119.361 120.500 0.181 0.000 2.832 105 R HA 0.658 4.998 4.340 0.000 0.000 0.271 105 R C -1.100 175.263 176.300 0.107 0.000 0.996 105 R CA -0.685 55.447 56.100 0.053 0.000 0.977 105 R CB 1.073 31.346 30.300 -0.045 0.000 1.168 105 R HN 0.394 nan 8.270 nan 0.000 0.482 106 Y N -1.251 119.075 120.300 0.044 0.000 2.655 106 Y HA 0.572 5.122 4.550 0.000 0.000 0.336 106 Y C -1.310 174.589 175.900 -0.001 0.000 1.154 106 Y CA -1.732 56.373 58.100 0.009 0.000 1.055 106 Y CB 0.884 39.337 38.460 -0.012 0.000 1.295 106 Y HN 0.391 nan 8.280 nan 0.000 0.465 107 L N 3.353 124.675 121.223 0.167 0.000 2.260 107 L HA 0.327 4.667 4.340 0.000 0.000 0.289 107 L C -0.145 176.829 176.870 0.173 0.000 1.057 107 L CA -0.131 54.754 54.840 0.076 0.000 0.811 107 L CB -0.205 41.880 42.059 0.043 0.000 1.184 107 L HN 0.840 nan 8.230 nan 0.000 0.429 108 H N 6.776 125.802 119.070 -0.074 0.000 2.629 108 H HA 0.267 4.823 4.556 0.000 0.000 0.357 108 H C -2.013 173.202 175.328 -0.189 0.000 1.121 108 H CA -1.823 54.160 56.048 -0.109 0.000 1.406 108 H CB 1.581 31.074 29.762 -0.449 0.000 1.456 108 H HN 0.499 nan 8.280 nan 0.000 0.579 109 P HA 0.009 nan 4.420 nan 0.000 0.234 109 P C 0.565 177.921 177.300 0.093 0.000 1.167 109 P CA 1.067 64.191 63.100 0.039 0.000 0.763 109 P CB 0.118 31.791 31.700 -0.045 0.000 0.835 110 A N -0.572 122.344 122.820 0.160 0.000 2.238 110 A HA 0.417 4.737 4.320 0.000 0.000 0.208 110 A C 1.678 179.285 177.584 0.039 0.000 1.177 110 A CA 0.816 52.879 52.037 0.042 0.000 0.804 110 A CB -1.166 17.820 19.000 -0.024 0.000 0.823 110 A HN 0.256 nan 8.150 nan 0.000 0.482 111 G N -2.254 106.532 108.800 -0.024 0.000 2.159 111 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 111 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 111 G C -0.037 174.922 174.900 0.098 0.000 0.986 111 G CA 0.369 45.496 45.100 0.045 0.000 0.651 111 G HN 1.442 nan 8.290 nan 0.000 0.523 112 Y N -1.784 118.521 120.300 0.009 0.000 2.638 112 Y HA 0.817 5.367 4.550 0.000 0.000 0.339 112 Y C -0.109 175.785 175.900 -0.011 0.000 1.084 112 Y CA -1.880 56.211 58.100 -0.015 0.000 1.068 112 Y CB 1.114 39.545 38.460 -0.049 0.000 1.294 112 Y HN 0.233 nan 8.280 nan 0.000 0.480 113 V N 1.754 121.755 119.914 0.145 0.000 2.567 113 V HA 0.549 4.669 4.120 0.000 0.000 0.289 113 V C -0.081 175.994 176.094 -0.032 0.000 1.049 113 V CA -0.089 62.199 62.300 -0.020 0.000 0.969 113 V CB 1.237 33.046 31.823 -0.024 0.000 0.995 113 V HN 0.905 nan 8.190 nan 0.000 0.471 114 S N 3.005 118.486 115.700 -0.366 0.000 2.704 114 S HA 0.950 5.420 4.470 0.000 0.000 0.296 114 S C -1.058 173.129 174.600 -0.689 0.000 1.138 114 S CA -0.721 57.228 58.200 -0.419 0.000 0.875 114 S CB 1.734 64.774 63.200 -0.268 0.000 1.151 114 S HN 0.946 nan 8.310 nan 0.000 0.500 115 K N -0.916 119.310 120.400 -0.289 0.000 3.191 115 K HA 0.216 4.536 4.320 0.000 0.000 0.325 115 K C -1.089 175.560 176.600 0.082 0.000 1.105 115 K CA -0.930 55.319 56.287 -0.064 0.000 0.843 115 K CB -0.454 31.986 32.500 -0.099 0.000 1.452 115 K HN 0.667 nan 8.250 nan 0.000 0.393 116 C N 1.564 120.951 119.300 0.144 0.000 2.378 116 C HA 0.072 4.532 4.460 0.000 0.000 0.395 116 C C 1.099 176.190 174.990 0.168 0.000 1.476 116 C CA 1.276 60.394 59.018 0.166 0.000 1.541 116 C CB -0.834 27.002 27.740 0.159 0.000 2.524 116 C HN 0.733 nan 8.230 nan 0.000 0.595 117 T N 6.031 120.713 114.554 0.213 0.000 3.054 117 T HA 0.174 4.524 4.350 0.000 0.000 0.255 117 T C 0.628 175.444 174.700 0.193 0.000 1.035 117 T CA -0.142 62.080 62.100 0.203 0.000 0.941 117 T CB -0.316 68.658 68.868 0.178 0.000 1.026 117 T HN 0.755 nan 8.240 nan 0.000 0.533 118 F N 0.393 120.342 119.950 -0.001 0.000 3.093 118 F HA -0.283 4.244 4.527 0.000 0.000 0.283 118 F C 1.027 176.650 175.800 -0.296 0.000 0.848 118 F CA 0.036 57.888 58.000 -0.246 0.000 1.059 118 F CB -2.475 36.250 39.000 -0.457 0.000 1.191 118 F HN 0.279 nan 8.300 nan 0.000 0.514 119 C N -0.677 118.625 119.300 0.002 0.000 4.056 119 C HA -0.094 4.366 4.460 0.000 0.000 0.302 119 C C 2.178 176.992 174.990 -0.295 0.000 1.356 119 C CA 0.706 59.603 59.018 -0.203 0.000 2.074 119 C CB -2.375 25.135 27.740 -0.384 0.000 1.328 119 C HN 0.905 nan 8.230 nan 0.000 0.684 120 A N 0.916 123.698 122.820 -0.064 0.000 1.948 120 A HA -0.226 4.094 4.320 0.000 0.000 0.220 120 A C 2.012 179.568 177.584 -0.048 0.000 1.177 120 A CA 2.146 54.158 52.037 -0.042 0.000 0.636 120 A CB -0.622 18.413 19.000 0.058 0.000 0.815 120 A HN 1.039 nan 8.150 nan 0.000 0.449 121 H N -0.837 118.224 119.070 -0.014 0.000 2.352 121 H HA -0.073 4.483 4.556 0.000 0.000 0.299 121 H C 1.995 177.305 175.328 -0.029 0.000 1.097 121 H CA 1.593 57.635 56.048 -0.010 0.000 1.311 121 H CB -0.475 29.288 29.762 0.001 0.000 1.377 121 H HN 0.509 nan 8.280 nan 0.000 0.504 122 R N 0.300 120.424 120.500 -0.627 0.000 2.119 122 R HA 0.127 4.467 4.340 0.000 0.000 0.222 122 R C 2.907 179.065 176.300 -0.236 0.000 1.088 122 R CA 0.633 56.506 56.100 -0.378 0.000 0.984 122 R CB 0.096 30.117 30.300 -0.465 0.000 0.884 122 R HN 0.269 nan 8.270 nan 0.000 0.447 123 L N 0.630 121.699 121.223 -0.256 0.000 2.083 123 L HA -0.182 4.158 4.340 0.000 0.000 0.209 123 L C 2.586 179.413 176.870 -0.071 0.000 1.083 123 L CA 1.437 56.163 54.840 -0.190 0.000 0.752 123 L CB -0.433 41.467 42.059 -0.265 0.000 0.899 123 L HN 0.326 nan 8.230 nan 0.000 0.433 124 E N 1.026 121.199 120.200 -0.046 0.000 2.106 124 E HA -0.190 4.160 4.350 0.000 0.000 0.192 124 E C 1.086 177.690 176.600 0.008 0.000 0.984 124 E CA 0.931 57.336 56.400 0.008 0.000 0.806 124 E CB 0.240 29.955 29.700 0.024 0.000 0.750 124 E HN 0.375 nan 8.360 nan 0.000 0.458 125 K N -0.378 120.015 120.400 -0.012 0.000 2.577 125 K HA 0.188 4.508 4.320 0.000 0.000 0.210 125 K C 0.764 177.356 176.600 -0.012 0.000 1.048 125 K CA 0.519 56.804 56.287 -0.004 0.000 1.188 125 K CB 0.590 33.091 32.500 0.003 0.000 0.910 125 K HN 0.256 nan 8.250 nan 0.000 0.483 126 G N 1.933 110.725 108.800 -0.013 0.000 2.160 126 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 126 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 126 G C -0.250 174.633 174.900 -0.028 0.000 1.008 126 G CA 0.332 45.429 45.100 -0.006 0.000 0.724 126 G HN 0.418 nan 8.290 nan 0.000 0.514 127 K N -0.461 119.896 120.400 -0.071 0.000 2.168 127 K HA 0.721 5.041 4.320 0.000 0.000 0.239 127 K C 0.648 177.150 176.600 -0.164 0.000 0.999 127 K CA -0.422 55.806 56.287 -0.098 0.000 0.900 127 K CB 2.338 34.772 32.500 -0.110 0.000 1.111 127 K HN 0.523 nan 8.250 nan 0.000 0.452 128 V N -1.383 118.427 119.914 -0.173 0.000 2.716 128 V HA 0.389 4.509 4.120 0.000 0.000 0.304 128 V C -2.545 173.336 176.094 -0.355 0.000 1.053 128 V CA -2.531 59.602 62.300 -0.279 0.000 0.984 128 V CB 0.763 32.486 31.823 -0.167 0.000 1.021 128 V HN 0.547 nan 8.190 nan 0.000 0.467 129 P HA 0.191 nan 4.420 nan 0.000 0.268 129 P C 0.792 177.948 177.300 -0.239 0.000 1.208 129 P CA 0.628 63.467 63.100 -0.435 0.000 0.777 129 P CB 0.679 32.029 31.700 -0.584 0.000 0.875 130 A N 2.432 125.162 122.820 -0.150 0.000 1.892 130 A HA -0.280 4.040 4.320 0.000 0.000 0.218 130 A C 2.179 179.726 177.584 -0.063 0.000 1.188 130 A CA 2.338 54.334 52.037 -0.069 0.000 0.631 130 A CB -1.981 17.016 19.000 -0.004 0.000 0.822 130 A HN 0.773 nan 8.150 nan 0.000 0.447 131 C N -1.479 117.785 119.300 -0.059 0.000 2.413 131 C HA -0.034 4.426 4.460 0.000 0.000 0.276 131 C C 2.406 177.358 174.990 -0.064 0.000 1.248 131 C CA 0.738 59.730 59.018 -0.043 0.000 1.742 131 C CB -1.767 25.960 27.740 -0.022 0.000 2.017 131 C HN 0.341 nan 8.230 nan 0.000 0.481 132 V N 1.460 121.315 119.914 -0.098 0.000 2.358 132 V HA -0.209 3.911 4.120 0.000 0.000 0.246 132 V C 2.785 178.839 176.094 -0.068 0.000 1.047 132 V CA 2.376 64.626 62.300 -0.083 0.000 1.035 132 V CB -0.879 30.868 31.823 -0.127 0.000 0.658 132 V HN 0.675 nan 8.190 nan 0.000 0.452 133 E N -0.011 120.142 120.200 -0.079 0.000 2.015 133 E HA -0.190 4.160 4.350 0.000 0.000 0.191 133 E C 1.234 177.791 176.600 -0.072 0.000 0.991 133 E CA 1.317 57.681 56.400 -0.060 0.000 0.802 133 E CB -0.111 29.553 29.700 -0.059 0.000 0.759 133 E HN 0.450 nan 8.360 nan 0.000 0.447 134 T N 0.420 114.931 114.554 -0.071 0.000 2.848 134 T HA 0.205 4.555 4.350 0.000 0.000 0.283 134 T C -1.304 173.330 174.700 -0.109 0.000 0.919 134 T CA -0.087 61.965 62.100 -0.082 0.000 1.071 134 T CB -0.412 68.424 68.868 -0.053 0.000 0.912 134 T HN 0.275 nan 8.240 nan 0.000 0.570 135 C N 8.761 127.953 119.300 -0.179 0.000 3.146 135 C HA 0.390 4.850 4.460 0.000 0.000 0.382 135 C C -1.783 172.973 174.990 -0.389 0.000 1.060 135 C CA -1.348 57.543 59.018 -0.213 0.000 1.304 135 C CB 0.691 28.334 27.740 -0.162 0.000 1.699 135 C HN 0.618 nan 8.230 nan 0.000 0.532 136 P HA -0.146 nan 4.420 nan 0.000 0.216 136 P C 1.578 178.644 177.300 -0.391 0.000 1.153 136 P CA 2.790 65.696 63.100 -0.323 0.000 0.858 136 P CB 0.003 31.607 31.700 -0.161 0.000 0.789 137 T N -5.643 108.769 114.554 -0.236 0.000 3.088 137 T HA -0.103 4.247 4.350 0.000 0.000 0.259 137 T C 0.371 175.123 174.700 0.087 0.000 1.122 137 T CA -0.059 62.005 62.100 -0.059 0.000 1.095 137 T CB -1.269 67.581 68.868 -0.030 0.000 0.930 137 T HN 0.106 nan 8.240 nan 0.000 0.508 138 Y N -0.451 119.846 120.300 -0.005 0.000 3.389 138 Y HA -0.288 4.262 4.550 0.000 0.000 0.213 138 Y C 1.915 177.821 175.900 0.010 0.000 1.272 138 Y CA -0.029 58.072 58.100 0.001 0.000 1.444 138 Y CB -2.919 35.541 38.460 0.001 0.000 1.445 138 Y HN 0.680 nan 8.280 nan 0.000 0.583 139 C N -1.104 118.253 119.300 0.095 0.000 2.634 139 C HA 0.231 4.691 4.460 0.000 0.000 0.268 139 C C 1.417 176.457 174.990 0.083 0.000 1.322 139 C CA 0.250 59.322 59.018 0.090 0.000 1.737 139 C CB -0.360 27.423 27.740 0.071 0.000 1.976 139 C HN 0.439 nan 8.230 nan 0.000 0.547 140 R N 2.252 122.791 120.500 0.065 0.000 2.428 140 R HA 0.619 4.959 4.340 0.000 0.000 0.294 140 R C -0.819 175.525 176.300 0.074 0.000 1.000 140 R CA 0.242 56.380 56.100 0.063 0.000 0.960 140 R CB 0.524 30.848 30.300 0.041 0.000 1.076 140 R HN 0.487 nan 8.270 nan 0.000 0.475 141 T N -0.396 114.207 114.554 0.081 0.000 2.906 141 T HA 0.656 5.006 4.350 0.000 0.000 0.295 141 T C -0.937 173.836 174.700 0.122 0.000 1.061 141 T CA -0.745 61.408 62.100 0.089 0.000 1.000 141 T CB 1.600 70.502 68.868 0.058 0.000 1.103 141 T HN 0.577 nan 8.240 nan 0.000 0.486 142 F N -0.122 119.783 119.950 -0.074 0.000 2.643 142 F HA 0.842 5.369 4.527 0.000 0.000 0.314 142 F C 0.157 175.919 175.800 -0.064 0.000 1.096 142 F CA 0.505 58.428 58.000 -0.128 0.000 0.953 142 F CB 1.907 40.776 39.000 -0.219 0.000 1.345 142 F HN 1.226 nan 8.300 nan 0.000 0.468 143 G N 2.095 110.436 108.800 -0.765 0.000 2.345 143 G HA2 0.236 4.196 3.960 0.000 0.000 0.285 143 G HA3 0.236 4.196 3.960 0.000 0.000 0.285 143 G C -2.307 172.406 174.900 -0.312 0.000 1.297 143 G CA -0.833 44.081 45.100 -0.310 0.000 0.875 143 G HN 0.687 nan 8.290 nan 0.000 0.506 144 D N -0.020 120.267 120.400 -0.188 0.000 2.280 144 D HA 0.425 5.065 4.640 0.000 0.000 0.243 144 D C 1.352 177.540 176.300 -0.186 0.000 1.129 144 D CA -0.676 53.164 54.000 -0.267 0.000 0.848 144 D CB 1.520 42.166 40.800 -0.256 0.000 1.107 144 D HN 0.173 nan 8.370 nan 0.000 0.471 145 L N 3.852 124.970 121.223 -0.175 0.000 2.201 145 L HA -0.058 4.282 4.340 0.000 0.000 0.212 145 L C 1.744 178.544 176.870 -0.116 0.000 1.105 145 L CA 1.622 56.385 54.840 -0.130 0.000 0.775 145 L CB -0.465 41.542 42.059 -0.086 0.000 0.913 145 L HN 0.584 nan 8.230 nan 0.000 0.440 146 E N -1.491 118.638 120.200 -0.118 0.000 2.435 146 E HA -0.074 4.276 4.350 0.000 0.000 0.195 146 E C 0.196 176.746 176.600 -0.084 0.000 1.029 146 E CA 0.115 56.458 56.400 -0.094 0.000 0.865 146 E CB 0.007 29.651 29.700 -0.092 0.000 0.833 146 E HN 0.317 nan 8.360 nan 0.000 0.510 147 D N 1.043 121.388 120.400 -0.091 0.000 2.359 147 D HA 0.082 4.722 4.640 0.000 0.000 0.230 147 D C -1.955 174.307 176.300 -0.064 0.000 1.118 147 D CA -2.791 51.167 54.000 -0.070 0.000 0.844 147 D CB 1.508 42.268 40.800 -0.066 0.000 1.059 147 D HN -0.245 nan 8.370 nan 0.000 0.493 148 P HA -0.084 nan 4.420 nan 0.000 0.223 148 P C 0.692 177.966 177.300 -0.044 0.000 1.144 148 P CA 0.729 63.798 63.100 -0.050 0.000 0.783 148 P CB 0.462 32.136 31.700 -0.042 0.000 0.771 149 E N -0.685 119.492 120.200 -0.038 0.000 2.364 149 E HA 0.031 4.381 4.350 0.000 0.000 0.196 149 E C 0.849 177.433 176.600 -0.027 0.000 0.990 149 E CA 0.268 56.650 56.400 -0.029 0.000 0.886 149 E CB -0.397 29.290 29.700 -0.022 0.000 0.866 149 E HN 0.267 nan 8.360 nan 0.000 0.493 150 S N 1.559 117.238 115.700 -0.035 0.000 2.566 150 S HA 0.050 4.520 4.470 0.000 0.000 0.280 150 S C -1.740 172.843 174.600 -0.027 0.000 1.343 150 S CA -0.916 57.266 58.200 -0.029 0.000 1.036 150 S CB 1.225 64.394 63.200 -0.051 0.000 0.866 150 S HN -0.196 nan 8.310 nan 0.000 0.526 151 P HA -0.094 nan 4.420 nan 0.000 0.216 151 P C 1.595 178.885 177.300 -0.017 0.000 1.150 151 P CA 0.967 64.067 63.100 0.000 0.000 0.837 151 P CB -0.414 31.304 31.700 0.031 0.000 0.786 152 V N 0.057 119.946 119.914 -0.042 0.000 2.358 152 V HA -0.204 3.916 4.120 0.000 0.000 0.246 152 V C 2.597 178.642 176.094 -0.082 0.000 1.047 152 V CA 1.959 64.223 62.300 -0.060 0.000 1.035 152 V CB -2.155 29.605 31.823 -0.104 0.000 0.658 152 V HN 0.080 nan 8.190 nan 0.000 0.452 153 A N 0.526 123.291 122.820 -0.092 0.000 1.908 153 A HA -0.211 4.109 4.320 0.000 0.000 0.218 153 A C 2.341 179.877 177.584 -0.080 0.000 1.181 153 A CA 2.001 53.978 52.037 -0.101 0.000 0.627 153 A CB -0.443 18.503 19.000 -0.089 0.000 0.818 153 A HN 0.522 nan 8.150 nan 0.000 0.445 154 K N -0.241 120.125 120.400 -0.056 0.000 2.001 154 K HA -0.059 4.261 4.320 0.000 0.000 0.208 154 K C 2.377 178.955 176.600 -0.037 0.000 1.048 154 K CA 1.239 57.501 56.287 -0.041 0.000 0.932 154 K CB -0.774 31.709 32.500 -0.028 0.000 0.715 154 K HN 0.427 nan 8.250 nan 0.000 0.437 155 A N 2.045 124.847 122.820 -0.030 0.000 1.892 155 A HA -0.176 4.144 4.320 0.000 0.000 0.218 155 A C 2.389 179.954 177.584 -0.030 0.000 1.188 155 A CA 1.531 53.559 52.037 -0.015 0.000 0.631 155 A CB -0.865 18.137 19.000 0.003 0.000 0.822 155 A HN 0.184 nan 8.150 nan 0.000 0.447 156 L N -0.963 120.218 121.223 -0.069 0.000 2.046 156 L HA -0.204 4.136 4.340 0.000 0.000 0.208 156 L C 2.642 179.462 176.870 -0.083 0.000 1.077 156 L CA 1.810 56.585 54.840 -0.109 0.000 0.747 156 L CB -0.389 41.538 42.059 -0.220 0.000 0.896 156 L HN 0.354 nan 8.230 nan 0.000 0.432 157 K N -0.234 120.121 120.400 -0.075 0.000 2.103 157 K HA -0.148 4.173 4.320 0.000 0.000 0.207 157 K C 1.885 178.463 176.600 -0.037 0.000 1.048 157 K CA 1.423 57.676 56.287 -0.057 0.000 0.930 157 K CB -0.153 32.316 32.500 -0.051 0.000 0.716 157 K HN 0.310 nan 8.250 nan 0.000 0.444 158 A N 0.692 123.495 122.820 -0.028 0.000 2.275 158 A HA 0.280 4.600 4.320 0.000 0.000 0.212 158 A C 0.715 178.296 177.584 -0.006 0.000 1.201 158 A CA 0.099 52.127 52.037 -0.015 0.000 0.843 158 A CB 0.014 19.007 19.000 -0.011 0.000 0.873 158 A HN 0.253 nan 8.150 nan 0.000 0.492 159 A N -0.090 122.726 122.820 -0.006 0.000 2.462 159 A HA 0.400 4.720 4.320 0.000 0.000 0.243 159 A C 0.904 178.494 177.584 0.010 0.000 1.076 159 A CA 0.208 52.250 52.037 0.009 0.000 0.773 159 A CB 0.264 19.271 19.000 0.013 0.000 1.010 159 A HN 0.318 nan 8.150 nan 0.000 0.493 160 E N 0.401 120.613 120.200 0.020 0.000 2.112 160 E HA -0.027 4.323 4.350 0.000 0.000 0.190 160 E C 0.787 177.401 176.600 0.024 0.000 0.979 160 E CA 1.377 57.788 56.400 0.019 0.000 0.814 160 E CB 0.089 29.803 29.700 0.023 0.000 0.762 160 E HN 0.745 nan 8.360 nan 0.000 0.460 161 R N -1.962 118.560 120.500 0.036 0.000 2.739 161 R HA 0.636 4.976 4.340 0.000 0.000 0.271 161 R C -1.519 174.820 176.300 0.065 0.000 1.010 161 R CA -0.911 55.215 56.100 0.044 0.000 0.897 161 R CB 1.518 31.846 30.300 0.047 0.000 1.236 161 R HN -0.153 nan 8.270 nan 0.000 0.466 162 V N 1.415 121.374 119.914 0.076 0.000 2.638 162 V HA 0.425 4.545 4.120 0.000 0.000 0.306 162 V C -1.143 175.045 176.094 0.158 0.000 1.052 162 V CA -0.605 61.766 62.300 0.119 0.000 0.885 162 V CB 1.898 33.765 31.823 0.074 0.000 0.999 162 V HN 0.884 nan 8.190 nan 0.000 0.424 163 D N 2.335 122.867 120.400 0.221 0.000 2.552 163 D HA 0.801 5.441 4.640 0.000 0.000 0.239 163 D C -1.276 175.187 176.300 0.271 0.000 1.139 163 D CA -0.440 53.693 54.000 0.221 0.000 0.914 163 D CB 2.826 43.733 40.800 0.179 0.000 1.461 163 D HN 0.384 nan 8.370 nan 0.000 0.462 164 V N 1.053 121.092 119.914 0.209 0.000 3.012 164 V HA 0.379 4.499 4.120 0.000 0.000 0.307 164 V C -1.072 175.120 176.094 0.163 0.000 1.166 164 V CA -0.758 61.616 62.300 0.124 0.000 0.974 164 V CB 2.159 34.005 31.823 0.039 0.000 1.040 164 V HN 0.431 nan 8.190 nan 0.000 0.428 165 L N 4.754 126.073 121.223 0.159 0.000 2.417 165 L HA 0.505 4.845 4.340 0.000 0.000 0.268 165 L C 0.832 177.897 176.870 0.325 0.000 1.158 165 L CA -0.427 54.562 54.840 0.249 0.000 0.819 165 L CB 0.319 42.565 42.059 0.311 0.000 1.112 165 L HN 0.640 nan 8.230 nan 0.000 0.458 166 R N 1.535 122.195 120.500 0.267 0.000 2.747 166 R HA -0.174 4.166 4.340 0.000 0.000 0.236 166 R C -1.808 174.596 176.300 0.174 0.000 0.819 166 R CA 0.096 56.304 56.100 0.180 0.000 0.575 166 R CB -1.129 29.230 30.300 0.097 0.000 1.219 166 R HN 0.560 nan 8.270 nan 0.000 0.518 167 P HA -0.186 nan 4.420 nan 0.000 0.222 167 P C 1.114 178.464 177.300 0.083 0.000 1.147 167 P CA 1.257 64.422 63.100 0.108 0.000 0.790 167 P CB 0.107 31.863 31.700 0.093 0.000 0.780 168 E N -0.533 119.707 120.200 0.067 0.000 2.478 168 E HA -0.073 4.277 4.350 0.000 0.000 0.198 168 E C 0.734 177.355 176.600 0.036 0.000 1.046 168 E CA 0.557 56.984 56.400 0.045 0.000 0.870 168 E CB -0.388 29.332 29.700 0.033 0.000 0.818 168 E HN 0.280 nan 8.360 nan 0.000 0.527 169 Q N 0.155 119.980 119.800 0.042 0.000 2.308 169 Q HA 0.440 4.780 4.340 0.000 0.000 0.207 169 Q C 0.565 176.595 176.000 0.049 0.000 1.035 169 Q CA 0.411 56.229 55.803 0.025 0.000 1.008 169 Q CB 0.872 29.613 28.738 0.005 0.000 1.168 169 Q HN 0.282 nan 8.270 nan 0.000 0.565 170 G N -0.376 108.452 108.800 0.047 0.000 4.547 170 G HA2 0.121 4.081 3.960 0.000 0.000 0.301 170 G HA3 0.121 4.081 3.960 0.000 0.000 0.301 170 G C 0.738 175.674 174.900 0.060 0.000 1.240 170 G CA 0.160 45.291 45.100 0.052 0.000 0.970 170 G HN 0.620 nan 8.290 nan 0.000 0.574 171 T N -2.057 112.547 114.554 0.084 0.000 3.085 171 T HA 0.055 4.405 4.350 0.000 0.000 0.263 171 T C 1.215 175.945 174.700 0.051 0.000 1.127 171 T CA -0.041 62.108 62.100 0.083 0.000 1.103 171 T CB -0.140 68.820 68.868 0.153 0.000 0.921 171 T HN 0.363 nan 8.240 nan 0.000 0.510 172 R N 0.989 121.518 120.500 0.048 0.000 2.992 172 R HA -0.092 4.248 4.340 0.000 0.000 0.263 172 R C -2.661 173.618 176.300 -0.035 0.000 0.902 172 R CA -0.073 56.045 56.100 0.031 0.000 0.667 172 R CB -1.610 28.722 30.300 0.053 0.000 1.504 172 R HN 0.416 nan 8.270 nan 0.000 0.489 173 P HA -0.030 nan 4.420 nan 0.000 0.268 173 P C 0.018 177.050 177.300 -0.445 0.000 1.208 173 P CA 0.236 63.155 63.100 -0.302 0.000 0.777 173 P CB 0.530 31.980 31.700 -0.416 0.000 0.875 174 K N 1.413 121.575 120.400 -0.396 0.000 2.726 174 K HA 0.260 4.580 4.320 0.000 0.000 0.209 174 K C -0.683 175.662 176.600 -0.426 0.000 1.082 174 K CA -0.352 55.720 56.287 -0.358 0.000 1.081 174 K CB 0.280 32.821 32.500 0.068 0.000 0.830 174 K HN 0.217 nan 8.250 nan 0.000 0.470 175 L N 0.659 121.424 121.223 -0.763 0.000 2.406 175 L HA 0.504 4.844 4.340 0.000 0.000 0.270 175 L C -1.589 174.761 176.870 -0.866 0.000 0.982 175 L CA -0.771 53.749 54.840 -0.534 0.000 0.843 175 L CB 0.426 42.280 42.059 -0.342 0.000 1.225 175 L HN -0.041 nan 8.230 nan 0.000 0.412 176 F N 4.772 124.564 119.950 -0.264 0.000 2.420 176 F HA 0.508 5.035 4.527 0.000 0.000 0.342 176 F C -0.459 175.186 175.800 -0.259 0.000 1.113 176 F CA -0.305 57.564 58.000 -0.218 0.000 1.059 176 F CB 1.315 40.262 39.000 -0.088 0.000 1.128 176 F HN 0.337 nan 8.300 nan 0.000 0.475 177 Y N 3.752 124.148 120.300 0.160 0.000 2.328 177 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 177 Y C -0.120 175.845 175.900 0.107 0.000 1.008 177 Y CA -0.891 57.270 58.100 0.101 0.000 1.129 177 Y CB 1.021 39.515 38.460 0.057 0.000 1.185 177 Y HN 0.297 nan 8.280 nan 0.000 0.476 178 L N 3.010 124.385 121.223 0.254 0.000 2.334 178 L HA 0.378 4.718 4.340 0.000 0.000 0.275 178 L C 0.087 177.034 176.870 0.129 0.000 1.036 178 L CA -1.070 53.865 54.840 0.158 0.000 0.807 178 L CB 1.007 43.134 42.059 0.113 0.000 1.231 178 L HN 0.777 nan 8.230 nan 0.000 0.438 179 N N 0.659 119.414 118.700 0.092 0.000 2.699 179 N HA -0.195 4.545 4.740 0.000 0.000 0.256 179 N C 0.015 175.563 175.510 0.063 0.000 0.993 179 N CA 0.353 53.445 53.050 0.069 0.000 0.759 179 N CB -0.828 37.695 38.487 0.061 0.000 0.906 179 N HN 0.808 nan 8.380 nan 0.000 0.541 180 A N 0.721 123.577 122.820 0.059 0.000 2.584 180 A HA 0.073 4.393 4.320 0.000 0.000 0.239 180 A C -0.034 177.559 177.584 0.016 0.000 1.043 180 A CA -0.596 51.456 52.037 0.025 0.000 0.756 180 A CB 0.312 19.317 19.000 0.007 0.000 0.963 180 A HN 0.264 nan 8.150 nan 0.000 0.511 181 P HA -0.089 nan 4.420 nan 0.000 0.215 181 P C 0.794 178.089 177.300 -0.009 0.000 1.153 181 P CA 1.240 64.342 63.100 0.003 0.000 0.853 181 P CB 0.021 31.717 31.700 -0.006 0.000 0.788 182 S N -0.647 115.039 115.700 -0.024 0.000 2.523 182 S HA 0.152 4.622 4.470 0.000 0.000 0.275 182 S C 1.232 175.826 174.600 -0.009 0.000 1.281 182 S CA -0.569 57.617 58.200 -0.023 0.000 1.050 182 S CB 0.483 63.660 63.200 -0.038 0.000 0.937 182 S HN -0.075 nan 8.310 nan 0.000 0.492 183 K N 3.149 123.547 120.400 -0.003 0.000 2.152 183 K HA -0.101 4.219 4.320 0.000 0.000 0.206 183 K C 1.374 177.977 176.600 0.004 0.000 1.048 183 K CA 1.405 57.694 56.287 0.004 0.000 0.933 183 K CB -0.041 32.462 32.500 0.004 0.000 0.721 183 K HN 0.565 nan 8.250 nan 0.000 0.447 184 K N -0.017 120.383 120.400 -0.001 0.000 2.487 184 K HA 0.063 4.383 4.320 0.000 0.000 0.192 184 K C 0.604 177.205 176.600 0.002 0.000 1.027 184 K CA 0.233 56.520 56.287 0.001 0.000 1.054 184 K CB 0.668 33.166 32.500 -0.004 0.000 0.824 184 K HN 0.310 nan 8.250 nan 0.000 0.510 185 G N 1.170 109.970 108.800 -0.000 0.000 2.548 185 G HA2 -0.234 3.726 3.960 0.000 0.000 0.208 185 G HA3 -0.234 3.726 3.960 0.000 0.000 0.208 185 G C -0.730 174.158 174.900 -0.019 0.000 1.308 185 G CA -1.038 44.063 45.100 0.002 0.000 0.924 185 G HN 0.073 nan 8.290 nan 0.000 0.540 186 L N 0.694 121.905 121.223 -0.020 0.000 2.525 186 L HA 0.270 4.610 4.340 0.000 0.000 0.278 186 L C 1.563 178.404 176.870 -0.049 0.000 1.218 186 L CA 0.175 54.978 54.840 -0.061 0.000 0.878 186 L CB 0.192 42.216 42.059 -0.059 0.000 1.127 186 L HN 0.660 nan 8.230 nan 0.000 0.492 187 T N 4.062 118.571 114.554 -0.075 0.000 2.916 187 T HA 0.243 4.593 4.350 0.000 0.000 0.303 187 T C 0.173 174.847 174.700 -0.043 0.000 1.025 187 T CA -0.009 62.051 62.100 -0.066 0.000 1.142 187 T CB 0.146 68.958 68.868 -0.093 0.000 0.947 187 T HN 0.474 nan 8.240 nan 0.000 0.544 188 R N 2.026 122.505 120.500 -0.034 0.000 2.807 188 R HA 0.291 4.631 4.340 0.000 0.000 0.276 188 R C 1.165 177.444 176.300 -0.034 0.000 0.979 188 R CA -0.826 55.262 56.100 -0.020 0.000 0.928 188 R CB 1.310 31.606 30.300 -0.007 0.000 1.191 188 R HN 0.714 nan 8.270 nan 0.000 0.471 189 E N 0.900 121.083 120.200 -0.027 0.000 2.150 189 E HA -0.162 4.189 4.350 0.000 0.000 0.193 189 E C 1.090 177.665 176.600 -0.042 0.000 0.985 189 E CA 1.762 58.136 56.400 -0.042 0.000 0.814 189 E CB 0.212 29.895 29.700 -0.028 0.000 0.752 189 E HN 0.656 nan 8.360 nan 0.000 0.466 190 S N 0.688 116.374 115.700 -0.025 0.000 2.419 190 S HA -0.125 4.345 4.470 0.000 0.000 0.233 190 S C 1.362 175.950 174.600 -0.021 0.000 1.016 190 S CA 0.915 59.105 58.200 -0.017 0.000 0.974 190 S CB -0.130 63.065 63.200 -0.008 0.000 0.786 190 S HN 0.273 nan 8.310 nan 0.000 0.492 191 E N 1.271 121.452 120.200 -0.031 0.000 2.494 191 E HA 0.249 4.599 4.350 0.000 0.000 0.193 191 E C 0.294 176.861 176.600 -0.055 0.000 1.074 191 E CA -0.034 56.346 56.400 -0.033 0.000 0.867 191 E CB -0.138 29.543 29.700 -0.031 0.000 0.924 191 E HN 0.416 nan 8.360 nan 0.000 0.502 192 V N 0.392 120.256 119.914 -0.084 0.000 3.109 192 V HA 0.112 4.232 4.120 0.000 0.000 0.317 192 V C 0.182 176.216 176.094 -0.100 0.000 1.074 192 V CA -0.873 61.326 62.300 -0.168 0.000 1.033 192 V CB 0.422 32.077 31.823 -0.280 0.000 1.111 192 V HN 0.354 nan 8.190 nan 0.000 0.458 193 H N 1.088 120.149 119.070 -0.015 0.000 1.766 193 H HA 0.009 4.565 4.556 0.000 0.000 0.300 193 H C 0.363 175.685 175.328 -0.009 0.000 0.752 193 H CA 1.189 57.229 56.048 -0.013 0.000 1.011 193 H CB -0.909 28.846 29.762 -0.013 0.000 1.462 193 H HN 1.111 nan 8.280 nan 0.000 0.242 194 H N 0.000 119.137 119.070 0.111 0.000 2.539 194 H HA 0.000 4.556 4.556 0.000 0.000 0.296 194 H CA 0.000 nan 56.048 nan 0.000 1.023 194 H CB 0.000 nan 29.762 nan 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496