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 2aj7_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHXKVIETK YSGKLEVAED RLIAFDQGIP AFEDEKEFVL LPFAAGTPYY DATA SEQUENCE TLQSTKTVDL AFIIVNPFSF FPEYRVKLPE ATIAQLNITN ENDVAIFSLL DATA SEQUENCE TVKEPFSETT VNLQAPIVIN ANKQXGKQLV LGDTAYNRKQ PLFQKELVL 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.245 175.328 -0.139 0.000 0.993 -2 H CA 0.000 55.944 56.048 -0.173 0.000 1.023 -2 H CB 0.000 29.649 29.762 -0.189 0.000 1.292 -1 H N -0.007 118.992 119.070 -0.119 0.000 2.855 -1 H HA 0.681 5.236 4.556 -0.000 0.000 0.363 -1 H C -1.020 174.135 175.328 -0.288 0.000 1.185 -1 H CA -0.601 55.353 56.048 -0.158 0.000 1.174 -1 H CB 1.519 31.248 29.762 -0.056 0.000 1.857 -1 H HN 0.730 nan 8.280 nan 0.000 0.565 3 V N 3.698 123.607 119.914 -0.008 0.000 2.461 3 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 3 V C 0.021 176.108 176.094 -0.012 0.000 1.047 3 V CA -0.750 61.545 62.300 -0.009 0.000 0.955 3 V CB 0.854 32.675 31.823 -0.005 0.000 0.988 3 V HN 0.714 nan 8.190 nan 0.000 0.471 4 I N 4.350 124.912 120.570 -0.012 0.000 2.433 4 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 4 I C 0.303 176.406 176.117 -0.024 0.000 1.001 4 I CA -0.701 60.587 61.300 -0.020 0.000 1.119 4 I CB 1.912 39.903 38.000 -0.015 0.000 1.289 4 I HN 0.654 nan 8.210 nan 0.000 0.438 5 E N 4.265 124.444 120.200 -0.036 0.000 2.223 5 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 5 E C 0.044 176.609 176.600 -0.057 0.000 1.046 5 E CA -0.250 56.124 56.400 -0.043 0.000 0.857 5 E CB 0.938 30.608 29.700 -0.050 0.000 1.055 5 E HN 0.641 nan 8.360 nan 0.000 0.409 6 T N -0.393 114.129 114.554 -0.052 0.000 2.918 6 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 6 T C 0.841 175.468 174.700 -0.123 0.000 1.026 6 T CA -0.985 61.075 62.100 -0.067 0.000 1.031 6 T CB 2.090 70.949 68.868 -0.014 0.000 1.046 6 T HN 0.434 nan 8.240 nan 0.000 0.479 7 K N 0.374 120.635 120.400 -0.232 0.000 2.057 7 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 7 K C 0.645 176.978 176.600 -0.445 0.000 1.049 7 K CA 1.580 57.599 56.287 -0.447 0.000 0.931 7 K CB -0.122 31.919 32.500 -0.765 0.000 0.714 7 K HN 0.752 nan 8.250 nan 0.000 0.440 8 Y N -1.386 118.902 120.300 -0.019 0.000 2.430 8 Y HA 0.234 4.784 4.550 -0.001 0.000 0.248 8 Y C 1.174 177.071 175.900 -0.004 0.000 1.108 8 Y CA -0.212 57.879 58.100 -0.014 0.000 1.264 8 Y CB 1.193 39.645 38.460 -0.013 0.000 1.172 8 Y HN -0.052 nan 8.280 nan 0.000 0.520 9 S N -0.807 114.961 115.700 0.114 0.000 2.730 9 S HA 0.484 4.954 4.470 -0.000 0.000 0.244 9 S C 1.074 175.696 174.600 0.037 0.000 1.022 9 S CA 0.045 58.292 58.200 0.079 0.000 1.014 9 S CB 0.463 63.713 63.200 0.084 0.000 0.963 9 S HN 0.624 nan 8.310 nan 0.000 0.540 10 G N 2.680 111.488 108.800 0.014 0.000 2.601 10 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 10 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 10 G C -0.703 174.194 174.900 -0.005 0.000 1.294 10 G CA -0.580 44.519 45.100 -0.002 0.000 0.912 10 G HN 0.397 nan 8.290 nan 0.000 0.574 11 K N 0.153 120.550 120.400 -0.005 0.000 2.339 11 K HA 0.543 4.863 4.320 -0.000 0.000 0.286 11 K C 0.235 176.836 176.600 0.002 0.000 1.050 11 K CA -0.028 56.255 56.287 -0.006 0.000 0.956 11 K CB 0.552 33.048 32.500 -0.006 0.000 0.990 11 K HN 0.400 nan 8.250 nan 0.000 0.475 12 L N 2.356 123.581 121.223 0.003 0.000 2.341 12 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 12 L C -0.199 176.672 176.870 0.001 0.000 1.009 12 L CA -0.960 53.884 54.840 0.008 0.000 0.819 12 L CB 2.011 44.080 42.059 0.017 0.000 1.323 12 L HN 0.542 nan 8.230 nan 0.000 0.425 13 E N 1.287 121.487 120.200 -0.001 0.000 2.156 13 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 13 E C -1.274 175.318 176.600 -0.013 0.000 0.965 13 E CA -0.496 55.896 56.400 -0.014 0.000 0.789 13 E CB 2.543 32.231 29.700 -0.020 0.000 1.098 13 E HN 0.145 nan 8.360 nan 0.000 0.397 14 V N 2.281 122.185 119.914 -0.016 0.000 2.656 14 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 14 V C -0.026 176.059 176.094 -0.015 0.000 1.051 14 V CA -0.887 61.411 62.300 -0.003 0.000 0.893 14 V CB 1.830 33.661 31.823 0.014 0.000 0.999 14 V HN 0.855 nan 8.190 nan 0.000 0.426 15 A N 3.029 125.845 122.820 -0.007 0.000 2.531 15 A HA 0.183 4.503 4.320 -0.000 0.000 0.236 15 A C 1.090 178.692 177.584 0.030 0.000 1.062 15 A CA 0.163 52.202 52.037 0.003 0.000 0.760 15 A CB -0.018 18.995 19.000 0.022 0.000 0.995 15 A HN 0.980 nan 8.150 nan 0.000 0.501 16 E N 0.716 120.946 120.200 0.050 0.000 2.204 16 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 16 E C 0.802 177.427 176.600 0.042 0.000 0.990 16 E CA 1.308 57.737 56.400 0.048 0.000 0.821 16 E CB 0.005 29.736 29.700 0.052 0.000 0.750 16 E HN 0.911 nan 8.360 nan 0.000 0.477 17 D N -0.057 120.372 120.400 0.049 0.000 2.363 17 D HA -0.124 4.515 4.640 -0.000 0.000 0.226 17 D C 1.262 177.594 176.300 0.053 0.000 1.020 17 D CA 0.404 54.431 54.000 0.045 0.000 0.892 17 D CB -0.195 40.633 40.800 0.046 0.000 0.900 17 D HN 0.062 nan 8.370 nan 0.000 0.531 18 R N -0.282 120.252 120.500 0.057 0.000 2.297 18 R HA 0.252 4.592 4.340 -0.000 0.000 0.197 18 R C 0.340 176.690 176.300 0.084 0.000 0.943 18 R CA -0.143 55.998 56.100 0.069 0.000 1.038 18 R CB 0.162 30.502 30.300 0.066 0.000 0.957 18 R HN 0.190 nan 8.270 nan 0.000 0.484 19 L N 2.385 123.653 121.223 0.075 0.000 2.369 19 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 19 L C -0.205 176.737 176.870 0.120 0.000 1.108 19 L CA -0.232 54.662 54.840 0.090 0.000 0.852 19 L CB 0.612 42.708 42.059 0.061 0.000 1.169 19 L HN -0.076 nan 8.230 nan 0.000 0.452 20 I N 3.470 124.156 120.570 0.194 0.000 2.315 20 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 20 I C 0.694 177.008 176.117 0.329 0.000 1.006 20 I CA -0.435 61.011 61.300 0.242 0.000 1.265 20 I CB 1.265 39.473 38.000 0.347 0.000 1.387 20 I HN 0.552 nan 8.210 nan 0.000 0.475 21 A N 7.032 129.967 122.820 0.191 0.000 2.362 21 A HA 0.511 4.831 4.320 -0.000 0.000 0.276 21 A C -0.710 176.989 177.584 0.192 0.000 1.153 21 A CA -0.086 52.072 52.037 0.202 0.000 0.813 21 A CB -0.279 18.778 19.000 0.095 0.000 1.081 21 A HN 0.456 nan 8.150 nan 0.000 0.507 22 F N 2.196 122.232 119.950 0.144 0.000 2.319 22 F HA 0.219 4.745 4.527 -0.001 0.000 0.356 22 F C 0.635 176.503 175.800 0.113 0.000 1.100 22 F CA -0.658 57.428 58.000 0.142 0.000 1.220 22 F CB 1.167 40.308 39.000 0.235 0.000 1.506 22 F HN 0.658 nan 8.300 nan 0.000 0.512 23 D N 0.252 120.743 120.400 0.150 0.000 2.178 23 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 23 D C 1.599 177.973 176.300 0.124 0.000 0.980 23 D CA 1.310 55.378 54.000 0.114 0.000 0.842 23 D CB 0.243 41.077 40.800 0.057 0.000 0.948 23 D HN 0.429 nan 8.370 nan 0.000 0.472 24 Q N 0.063 119.944 119.800 0.136 0.000 2.246 24 Q HA 0.266 4.606 4.340 -0.000 0.000 0.202 24 Q C 1.245 177.358 176.000 0.188 0.000 0.883 24 Q CA 0.192 56.074 55.803 0.132 0.000 0.952 24 Q CB 0.652 29.447 28.738 0.095 0.000 1.078 24 Q HN 0.192 nan 8.270 nan 0.000 0.493 25 G N 1.788 110.752 108.800 0.273 0.000 2.582 25 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.288 25 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.288 25 G C -0.125 174.977 174.900 0.338 0.000 1.247 25 G CA -0.058 45.242 45.100 0.333 0.000 0.972 25 G HN 0.336 nan 8.290 nan 0.000 0.557 26 I N 1.506 122.242 120.570 0.276 0.000 2.647 26 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 26 I C -2.354 173.897 176.117 0.224 0.000 1.078 26 I CA -2.228 59.185 61.300 0.189 0.000 1.048 26 I CB 2.690 40.697 38.000 0.011 0.000 1.239 26 I HN 0.222 nan 8.210 nan 0.000 0.421 27 P HA -0.004 nan 4.420 nan 0.000 0.262 27 P C 0.311 177.692 177.300 0.136 0.000 1.182 27 P CA 0.716 63.885 63.100 0.114 0.000 0.761 27 P CB 0.639 32.380 31.700 0.070 0.000 0.795 28 A N 2.440 125.259 122.820 -0.003 0.000 3.396 28 A HA -0.236 4.083 4.320 -0.000 0.000 0.267 28 A C 0.410 177.644 177.584 -0.584 0.000 1.139 28 A CA 1.375 53.257 52.037 -0.259 0.000 1.115 28 A CB -2.790 16.017 19.000 -0.323 0.000 1.133 28 A HN 0.448 nan 8.150 nan 0.000 0.920 29 F N -0.386 119.629 119.950 0.109 0.000 2.576 29 F HA 0.450 4.977 4.527 -0.000 0.000 0.365 29 F C 0.929 176.808 175.800 0.131 0.000 1.506 29 F CA 0.067 58.150 58.000 0.140 0.000 1.113 29 F CB 0.567 39.708 39.000 0.236 0.000 1.293 29 F HN 0.111 nan 8.300 nan 0.000 0.540 30 E N 0.402 120.711 120.200 0.183 0.000 2.268 30 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 30 E C 1.750 178.443 176.600 0.155 0.000 0.995 30 E CA 1.284 57.780 56.400 0.161 0.000 0.836 30 E CB -0.060 29.697 29.700 0.095 0.000 0.763 30 E HN 0.440 nan 8.360 nan 0.000 0.491 31 D N 0.386 120.869 120.400 0.138 0.000 2.363 31 D HA -0.104 4.536 4.640 -0.000 0.000 0.220 31 D C -0.077 176.288 176.300 0.108 0.000 0.994 31 D CA 0.312 54.375 54.000 0.105 0.000 0.890 31 D CB 0.000 40.844 40.800 0.073 0.000 0.906 31 D HN 0.001 nan 8.370 nan 0.000 0.530 32 E N 1.142 121.441 120.200 0.165 0.000 1.963 32 E HA 0.104 4.454 4.350 -0.000 0.000 0.274 32 E C 0.538 177.229 176.600 0.150 0.000 1.061 32 E CA -0.197 56.255 56.400 0.085 0.000 0.847 32 E CB 1.268 31.064 29.700 0.159 0.000 1.083 32 E HN 0.115 nan 8.360 nan 0.000 0.402 33 K N 1.309 121.754 120.400 0.075 0.000 2.358 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 33 K C 0.279 176.994 176.600 0.191 0.000 1.025 33 K CA 0.129 56.521 56.287 0.174 0.000 1.104 33 K CB 1.041 33.609 32.500 0.113 0.000 0.855 33 K HN 0.402 nan 8.250 nan 0.000 0.531 34 E N -0.179 120.020 120.200 -0.002 0.000 2.304 34 E HA 0.390 4.739 4.350 -0.000 0.000 0.277 34 E C -1.538 174.899 176.600 -0.273 0.000 0.898 34 E CA -0.398 56.020 56.400 0.030 0.000 0.764 34 E CB 1.141 30.837 29.700 -0.006 0.000 1.216 34 E HN -0.201 nan 8.360 nan 0.000 0.419 35 F N 1.728 121.704 119.950 0.043 0.000 2.629 35 F HA 0.625 5.151 4.527 -0.000 0.000 0.316 35 F C -0.701 175.128 175.800 0.048 0.000 1.081 35 F CA -0.869 57.109 58.000 -0.037 0.000 0.954 35 F CB 2.013 40.867 39.000 -0.242 0.000 1.337 35 F HN 0.230 nan 8.300 nan 0.000 0.474 36 V N 2.856 122.904 119.914 0.222 0.000 2.709 36 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 36 V C -1.575 174.595 176.094 0.126 0.000 1.062 36 V CA -0.870 61.520 62.300 0.151 0.000 0.901 36 V CB 2.044 33.922 31.823 0.091 0.000 1.003 36 V HN 0.634 nan 8.190 nan 0.000 0.425 37 L N 7.203 128.479 121.223 0.088 0.000 2.281 37 L HA 0.536 4.875 4.340 -0.000 0.000 0.285 37 L C -0.772 176.161 176.870 0.105 0.000 1.074 37 L CA 0.407 55.265 54.840 0.031 0.000 0.817 37 L CB 0.731 42.755 42.059 -0.058 0.000 1.168 37 L HN 0.620 nan 8.230 nan 0.000 0.434 38 L N 8.129 129.437 121.223 0.142 0.000 2.337 38 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 38 L C -2.195 174.807 176.870 0.220 0.000 1.018 38 L CA -1.812 53.124 54.840 0.161 0.000 0.876 38 L CB 1.130 43.272 42.059 0.139 0.000 1.236 38 L HN 0.485 nan 8.230 nan 0.000 0.436 39 P HA 0.049 nan 4.420 nan 0.000 0.275 39 P C 0.383 177.713 177.300 0.051 0.000 1.228 39 P CA -0.379 62.772 63.100 0.086 0.000 0.786 39 P CB 0.808 32.549 31.700 0.068 0.000 0.927 40 F N 3.120 122.991 119.950 -0.131 0.000 2.014 40 F HA 0.113 4.639 4.527 -0.000 0.000 0.295 40 F C 0.452 176.217 175.800 -0.058 0.000 1.145 40 F CA 1.828 59.785 58.000 -0.073 0.000 1.178 40 F CB -0.584 38.384 39.000 -0.053 0.000 0.972 40 F HN 0.422 nan 8.300 nan 0.000 0.476 41 A N -0.966 121.533 122.820 -0.535 0.000 2.589 41 A HA 0.677 4.996 4.320 -0.000 0.000 0.296 41 A C -0.738 176.695 177.584 -0.250 0.000 1.062 41 A CA -0.575 51.141 52.037 -0.535 0.000 0.686 41 A CB 0.087 18.538 19.000 -0.915 0.000 1.282 41 A HN 0.849 nan 8.150 nan 0.000 0.404 42 A N 0.163 122.888 122.820 -0.158 0.000 2.587 42 A HA 0.470 4.789 4.320 -0.000 0.000 0.235 42 A C 1.719 179.271 177.584 -0.053 0.000 1.044 42 A CA 1.444 53.440 52.037 -0.069 0.000 0.754 42 A CB -0.618 18.354 19.000 -0.047 0.000 0.968 42 A HN 2.907 nan 8.150 nan 0.000 0.509 43 G N 1.144 109.940 108.800 -0.006 0.000 2.179 43 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 43 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 43 G C 0.564 175.483 174.900 0.032 0.000 0.977 43 G CA 1.262 46.370 45.100 0.013 0.000 0.641 43 G HN 2.398 nan 8.290 nan 0.000 0.533 44 T N -1.793 112.784 114.554 0.039 0.000 2.918 44 T HA 0.754 5.103 4.350 -0.000 0.000 0.286 44 T C -1.540 173.199 174.700 0.065 0.000 1.026 44 T CA -1.102 61.074 62.100 0.125 0.000 1.031 44 T CB 2.993 72.050 68.868 0.316 0.000 1.046 44 T HN 0.029 nan 8.240 nan 0.000 0.479 45 P HA 0.224 nan 4.420 nan 0.000 0.254 45 P C -1.031 176.261 177.300 -0.013 0.000 1.494 45 P CA -0.280 62.855 63.100 0.058 0.000 0.961 45 P CB -0.347 31.335 31.700 -0.029 0.000 1.493 46 Y N 0.212 120.510 120.300 -0.003 0.000 2.387 46 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 46 Y C 0.257 175.995 175.900 -0.271 0.000 1.067 46 Y CA -0.291 57.832 58.100 0.037 0.000 1.114 46 Y CB 1.349 39.845 38.460 0.060 0.000 1.208 46 Y HN -0.114 nan 8.280 nan 0.000 0.458 47 Y N -1.027 119.444 120.300 0.285 0.000 2.638 47 Y HA 0.559 5.109 4.550 -0.000 0.000 0.335 47 Y C -0.510 175.454 175.900 0.107 0.000 1.155 47 Y CA -1.473 56.716 58.100 0.149 0.000 1.046 47 Y CB 1.721 40.167 38.460 -0.023 0.000 1.303 47 Y HN 0.339 nan 8.280 nan 0.000 0.460 48 T N 2.339 117.046 114.554 0.254 0.000 2.856 48 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 48 T C -1.517 173.259 174.700 0.125 0.000 1.008 48 T CA -0.529 61.686 62.100 0.193 0.000 0.997 48 T CB 1.378 70.379 68.868 0.222 0.000 0.992 48 T HN 0.437 nan 8.240 nan 0.000 0.454 49 L N 3.790 125.081 121.223 0.113 0.000 2.277 49 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 49 L C -0.383 176.623 176.870 0.227 0.000 1.028 49 L CA -0.414 54.479 54.840 0.089 0.000 0.835 49 L CB 1.095 43.118 42.059 -0.060 0.000 1.215 49 L HN 0.538 nan 8.230 nan 0.000 0.425 50 Q N 3.038 122.976 119.800 0.230 0.000 2.290 50 Q HA 0.405 4.745 4.340 -0.000 0.000 0.259 50 Q C -0.379 175.689 176.000 0.113 0.000 0.941 50 Q CA -0.034 55.856 55.803 0.146 0.000 0.912 50 Q CB 1.611 30.384 28.738 0.057 0.000 1.244 50 Q HN 0.668 nan 8.270 nan 0.000 0.441 51 S N 2.267 117.897 115.700 -0.116 0.000 2.537 51 S HA 0.053 4.523 4.470 -0.000 0.000 0.286 51 S C 0.852 175.256 174.600 -0.328 0.000 1.299 51 S CA 0.326 58.163 58.200 -0.605 0.000 1.067 51 S CB 0.321 63.189 63.200 -0.553 0.000 0.864 51 S HN 0.807 nan 8.310 nan 0.000 0.494 52 T N 2.309 116.671 114.554 -0.320 0.000 3.148 52 T HA 0.215 4.565 4.350 -0.000 0.000 0.253 52 T C 0.982 175.593 174.700 -0.148 0.000 1.134 52 T CA 0.196 62.197 62.100 -0.165 0.000 1.051 52 T CB -0.031 68.772 68.868 -0.109 0.000 0.959 52 T HN 0.577 nan 8.240 nan 0.000 0.525 53 K N 0.623 120.909 120.400 -0.191 0.000 2.425 53 K HA 0.216 4.535 4.320 -0.000 0.000 0.201 53 K C 0.016 176.542 176.600 -0.123 0.000 1.128 53 K CA 0.247 56.452 56.287 -0.136 0.000 1.000 53 K CB 1.023 33.446 32.500 -0.128 0.000 0.961 53 K HN 0.267 nan 8.250 nan 0.000 0.555 54 T N 1.340 115.802 114.554 -0.154 0.000 2.963 54 T HA 0.183 4.533 4.350 -0.000 0.000 0.328 54 T C 1.191 175.806 174.700 -0.141 0.000 1.048 54 T CA -0.336 61.689 62.100 -0.125 0.000 1.033 54 T CB 2.076 70.876 68.868 -0.113 0.000 1.010 54 T HN -0.326 nan 8.240 nan 0.000 0.469 55 V N 2.168 122.010 119.914 -0.119 0.000 2.324 55 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 55 V C 2.089 178.080 176.094 -0.172 0.000 1.060 55 V CA 2.045 64.266 62.300 -0.131 0.000 1.042 55 V CB -0.221 31.538 31.823 -0.107 0.000 0.650 55 V HN 0.820 nan 8.190 nan 0.000 0.450 56 D N -0.999 119.305 120.400 -0.159 0.000 2.349 56 D HA 0.012 4.651 4.640 -0.000 0.000 0.224 56 D C 0.363 176.529 176.300 -0.224 0.000 1.029 56 D CA 0.011 53.898 54.000 -0.188 0.000 0.879 56 D CB 0.047 40.769 40.800 -0.129 0.000 0.906 56 D HN 0.294 nan 8.370 nan 0.000 0.528 57 L N 1.163 122.243 121.223 -0.238 0.000 2.272 57 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 57 L C -1.064 175.585 176.870 -0.369 0.000 1.045 57 L CA -0.449 54.183 54.840 -0.346 0.000 0.842 57 L CB 0.713 42.600 42.059 -0.285 0.000 1.224 57 L HN -0.043 nan 8.230 nan 0.000 0.430 58 A N 4.802 127.337 122.820 -0.474 0.000 2.456 58 A HA 0.642 4.962 4.320 -0.000 0.000 0.288 58 A C -1.444 175.941 177.584 -0.332 0.000 1.042 58 A CA -0.399 51.463 52.037 -0.292 0.000 0.738 58 A CB 0.419 19.328 19.000 -0.152 0.000 1.266 58 A HN 0.410 nan 8.150 nan 0.000 0.407 59 F N 2.156 122.096 119.950 -0.018 0.000 2.404 59 F HA 0.496 5.022 4.527 -0.000 0.000 0.345 59 F C 0.528 176.349 175.800 0.037 0.000 1.110 59 F CA -0.424 57.556 58.000 -0.032 0.000 1.130 59 F CB 1.295 40.213 39.000 -0.136 0.000 1.129 59 F HN 0.379 nan 8.300 nan 0.000 0.500 60 I N 5.629 126.331 120.570 0.220 0.000 2.396 60 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 60 I C 0.060 176.283 176.117 0.177 0.000 1.056 60 I CA -0.212 61.197 61.300 0.183 0.000 1.365 60 I CB 0.216 38.295 38.000 0.131 0.000 1.407 60 I HN 0.492 nan 8.210 nan 0.000 0.509 61 I N 5.228 125.913 120.570 0.192 0.000 3.042 61 I HA 0.853 5.023 4.170 -0.000 0.000 0.310 61 I C -0.772 175.493 176.117 0.246 0.000 1.117 61 I CA -0.970 60.430 61.300 0.167 0.000 1.003 61 I CB 2.318 40.383 38.000 0.108 0.000 1.228 61 I HN 0.335 nan 8.210 nan 0.000 0.443 62 V N 0.136 120.157 119.914 0.178 0.000 3.040 62 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 62 V C -0.517 175.739 176.094 0.270 0.000 1.115 62 V CA -0.767 61.643 62.300 0.184 0.000 0.998 62 V CB 1.639 33.368 31.823 -0.156 0.000 1.042 62 V HN 0.901 nan 8.190 nan 0.000 0.433 63 N N 4.117 123.013 118.700 0.326 0.000 2.399 63 N HA 0.301 5.041 4.740 -0.000 0.000 0.259 63 N C -1.183 174.344 175.510 0.027 0.000 1.160 63 N CA -2.008 51.094 53.050 0.086 0.000 0.946 63 N CB 1.168 39.763 38.487 0.179 0.000 1.156 63 N HN 0.607 nan 8.380 nan 0.000 0.489 64 P HA -0.094 nan 4.420 nan 0.000 0.223 64 P C 0.864 178.172 177.300 0.012 0.000 1.151 64 P CA 0.889 63.928 63.100 -0.101 0.000 0.787 64 P CB 0.000 31.477 31.700 -0.371 0.000 0.788 65 F N 0.714 120.747 119.950 0.138 0.000 2.502 65 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 65 F C 2.363 178.151 175.800 -0.019 0.000 1.111 65 F CA 0.759 58.818 58.000 0.099 0.000 1.445 65 F CB -1.411 37.623 39.000 0.056 0.000 1.081 65 F HN -0.072 nan 8.300 nan 0.000 0.558 66 S N -0.908 114.811 115.700 0.031 0.000 2.489 66 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 66 S C 1.442 175.696 174.600 -0.576 0.000 0.995 66 S CA 0.686 58.731 58.200 -0.257 0.000 0.934 66 S CB -0.304 62.663 63.200 -0.389 0.000 0.771 66 S HN 0.281 nan 8.310 nan 0.000 0.522 67 F N -0.579 119.147 119.950 -0.373 0.000 2.637 67 F HA 0.404 4.931 4.527 -0.000 0.000 0.284 67 F C -0.195 175.103 175.800 -0.837 0.000 1.105 67 F CA -0.254 57.288 58.000 -0.765 0.000 1.356 67 F CB 0.479 38.646 39.000 -1.388 0.000 1.096 67 F HN 0.010 nan 8.300 nan 0.000 0.616 68 F N 0.729 120.773 119.950 0.157 0.000 2.532 68 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 68 F C -2.008 173.898 175.800 0.176 0.000 1.112 68 F CA -3.152 54.921 58.000 0.121 0.000 1.082 68 F CB 0.464 39.477 39.000 0.022 0.000 1.319 68 F HN -0.241 nan 8.300 nan 0.000 0.457 69 P HA -0.164 nan 4.420 nan 0.000 0.217 69 P C 1.102 178.534 177.300 0.220 0.000 1.148 69 P CA 1.448 64.665 63.100 0.194 0.000 0.828 69 P CB 0.426 32.202 31.700 0.127 0.000 0.783 70 E N -2.361 117.992 120.200 0.255 0.000 2.479 70 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 70 E C 0.216 177.006 176.600 0.318 0.000 1.049 70 E CA -0.253 56.288 56.400 0.235 0.000 0.870 70 E CB -0.533 29.288 29.700 0.202 0.000 0.944 70 E HN 0.331 nan 8.360 nan 0.000 0.492 71 Y N 2.512 122.949 120.300 0.229 0.000 2.526 71 Y HA 0.026 4.576 4.550 -0.001 0.000 0.330 71 Y C 0.205 176.282 175.900 0.295 0.000 1.156 71 Y CA 0.129 58.331 58.100 0.171 0.000 1.419 71 Y CB 0.323 38.846 38.460 0.104 0.000 1.250 71 Y HN -0.227 nan 8.280 nan 0.000 0.540 72 R N 4.046 124.402 120.500 -0.239 0.000 2.725 72 R HA 0.602 4.942 4.340 -0.000 0.000 0.277 72 R C -1.773 174.309 176.300 -0.363 0.000 0.987 72 R CA -1.124 54.876 56.100 -0.167 0.000 0.901 72 R CB 1.710 32.000 30.300 -0.017 0.000 1.207 72 R HN 0.455 nan 8.270 nan 0.000 0.463 73 V N 1.877 121.687 119.914 -0.174 0.000 2.378 73 V HA 0.464 4.584 4.120 -0.000 0.000 0.288 73 V C 0.249 176.321 176.094 -0.037 0.000 1.016 73 V CA -0.972 61.255 62.300 -0.122 0.000 0.840 73 V CB 1.328 33.116 31.823 -0.058 0.000 0.994 73 V HN 0.789 nan 8.190 nan 0.000 0.431 74 K N 5.615 126.006 120.400 -0.015 0.000 2.262 74 K HA 0.696 5.015 4.320 -0.000 0.000 0.282 74 K C -0.601 175.995 176.600 -0.006 0.000 1.066 74 K CA -0.323 55.958 56.287 -0.011 0.000 0.901 74 K CB 0.482 32.978 32.500 -0.007 0.000 1.089 74 K HN 0.719 nan 8.250 nan 0.000 0.476 75 L N 4.757 125.973 121.223 -0.011 0.000 2.278 75 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 75 L C -1.985 174.879 176.870 -0.010 0.000 1.072 75 L CA -1.949 52.885 54.840 -0.010 0.000 0.819 75 L CB 1.211 43.262 42.059 -0.013 0.000 1.176 75 L HN 0.579 nan 8.230 nan 0.000 0.435 76 P HA 0.075 nan 4.420 nan 0.000 0.272 76 P C 0.496 177.790 177.300 -0.010 0.000 1.230 76 P CA -0.452 62.644 63.100 -0.008 0.000 0.788 76 P CB 0.771 32.468 31.700 -0.005 0.000 0.949 77 E N 1.193 121.387 120.200 -0.009 0.000 2.097 77 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 77 E C 1.903 178.497 176.600 -0.010 0.000 1.000 77 E CA 1.939 58.334 56.400 -0.010 0.000 0.804 77 E CB -0.834 28.861 29.700 -0.009 0.000 0.740 77 E HN 0.546 nan 8.360 nan 0.000 0.454 78 A N 0.541 123.356 122.820 -0.008 0.000 1.933 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 78 A C 2.450 180.027 177.584 -0.011 0.000 1.175 78 A CA 2.024 54.057 52.037 -0.007 0.000 0.628 78 A CB -0.752 18.246 19.000 -0.004 0.000 0.814 78 A HN 0.239 nan 8.150 nan 0.000 0.444 79 T N 0.077 114.624 114.554 -0.012 0.000 2.812 79 T HA -0.034 4.315 4.350 -0.000 0.000 0.264 79 T C 1.777 176.463 174.700 -0.024 0.000 1.042 79 T CA 1.348 63.437 62.100 -0.019 0.000 1.140 79 T CB -0.362 68.496 68.868 -0.018 0.000 0.870 79 T HN 0.420 nan 8.240 nan 0.000 0.445 80 I N 1.306 121.864 120.570 -0.020 0.000 2.208 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 80 I C 2.812 178.917 176.117 -0.020 0.000 1.097 80 I CA 1.190 62.478 61.300 -0.020 0.000 1.363 80 I CB -0.374 37.616 38.000 -0.017 0.000 1.051 80 I HN 0.199 nan 8.210 nan 0.000 0.413 81 A N -0.117 122.693 122.820 -0.016 0.000 1.873 81 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 81 A C 2.310 179.884 177.584 -0.017 0.000 1.186 81 A CA 1.712 53.741 52.037 -0.014 0.000 0.616 81 A CB -0.741 18.253 19.000 -0.010 0.000 0.823 81 A HN 0.501 nan 8.150 nan 0.000 0.442 82 Q N -0.388 119.400 119.800 -0.020 0.000 2.096 82 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 82 Q C 1.265 177.243 176.000 -0.037 0.000 0.982 82 Q CA 1.541 57.330 55.803 -0.024 0.000 0.850 82 Q CB -0.175 28.549 28.738 -0.025 0.000 0.901 82 Q HN 0.653 nan 8.270 nan 0.000 0.422 83 L N 0.672 121.868 121.223 -0.045 0.000 2.653 83 L HA 0.148 4.487 4.340 -0.000 0.000 0.231 83 L C -0.250 176.596 176.870 -0.040 0.000 1.153 83 L CA -0.361 54.443 54.840 -0.059 0.000 0.933 83 L CB 0.014 42.029 42.059 -0.074 0.000 1.175 83 L HN 0.221 nan 8.230 nan 0.000 0.473 84 N N 0.912 119.595 118.700 -0.028 0.000 2.721 84 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 84 N C -0.197 175.302 175.510 -0.018 0.000 1.072 84 N CA 0.882 53.920 53.050 -0.019 0.000 0.710 84 N CB -1.527 36.951 38.487 -0.016 0.000 0.993 84 N HN 0.355 nan 8.380 nan 0.000 0.547 85 I N 0.559 121.117 120.570 -0.020 0.000 2.416 85 I HA 0.056 4.226 4.170 -0.000 0.000 0.288 85 I C 1.799 177.908 176.117 -0.014 0.000 1.051 85 I CA 0.229 61.518 61.300 -0.018 0.000 1.375 85 I CB 1.058 39.046 38.000 -0.021 0.000 1.407 85 I HN 0.204 nan 8.210 nan 0.000 0.516 86 T N 1.133 115.680 114.554 -0.012 0.000 2.959 86 T HA 0.205 4.555 4.350 -0.000 0.000 0.254 86 T C 0.176 174.870 174.700 -0.011 0.000 1.003 86 T CA -0.265 61.829 62.100 -0.010 0.000 0.950 86 T CB -0.182 68.682 68.868 -0.008 0.000 1.090 86 T HN 0.707 nan 8.240 nan 0.000 0.503 87 N N -1.133 117.560 118.700 -0.012 0.000 2.405 87 N HA 0.500 5.240 4.740 -0.000 0.000 0.274 87 N C 0.925 176.426 175.510 -0.016 0.000 1.170 87 N CA 0.148 53.190 53.050 -0.013 0.000 0.848 87 N CB 0.861 39.342 38.487 -0.011 0.000 1.629 87 N HN -0.094 nan 8.380 nan 0.000 0.481 88 E N 1.371 121.559 120.200 -0.021 0.000 2.136 88 E HA -0.327 4.023 4.350 -0.000 0.000 0.202 88 E C 1.155 177.740 176.600 -0.024 0.000 1.019 88 E CA 2.347 58.730 56.400 -0.028 0.000 0.819 88 E CB -1.151 28.527 29.700 -0.037 0.000 0.739 88 E HN 0.708 nan 8.360 nan 0.000 0.458 89 N N 1.129 119.818 118.700 -0.018 0.000 2.381 89 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 89 N C 1.332 176.840 175.510 -0.002 0.000 1.025 89 N CA 1.230 54.273 53.050 -0.011 0.000 0.888 89 N CB -0.268 38.215 38.487 -0.006 0.000 0.965 89 N HN 0.473 nan 8.380 nan 0.000 0.438 90 D N 0.113 120.511 120.400 -0.004 0.000 2.228 90 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 90 D C 0.169 176.470 176.300 0.002 0.000 0.988 90 D CA 0.657 54.658 54.000 0.001 0.000 0.864 90 D CB 0.116 40.913 40.800 -0.005 0.000 0.928 90 D HN 0.045 nan 8.370 nan 0.000 0.469 91 V N 0.458 120.368 119.914 -0.006 0.000 2.398 91 V HA 0.634 4.753 4.120 -0.000 0.000 0.286 91 V C 0.107 176.188 176.094 -0.023 0.000 1.026 91 V CA -0.976 61.317 62.300 -0.012 0.000 0.868 91 V CB 1.529 33.343 31.823 -0.014 0.000 0.982 91 V HN 0.069 nan 8.190 nan 0.000 0.443 92 A N 6.394 129.188 122.820 -0.043 0.000 2.331 92 A HA 0.875 5.195 4.320 -0.000 0.000 0.320 92 A C -0.833 176.555 177.584 -0.326 0.000 1.138 92 A CA -0.545 51.384 52.037 -0.180 0.000 0.790 92 A CB 0.848 19.792 19.000 -0.092 0.000 1.206 92 A HN 0.600 nan 8.150 nan 0.000 0.470 93 I N 1.969 122.223 120.570 -0.527 0.000 2.441 93 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 93 I C -0.950 174.598 176.117 -0.949 0.000 0.994 93 I CA -0.425 60.586 61.300 -0.483 0.000 1.144 93 I CB 0.957 38.813 38.000 -0.241 0.000 1.314 93 I HN 0.558 nan 8.210 nan 0.000 0.445 94 F N 2.293 122.162 119.950 -0.134 0.000 2.613 94 F HA 0.577 5.104 4.527 -0.001 0.000 0.314 94 F C 0.140 175.857 175.800 -0.139 0.000 1.075 94 F CA -0.678 57.232 58.000 -0.151 0.000 0.945 94 F CB 2.051 40.955 39.000 -0.161 0.000 1.310 94 F HN 0.218 nan 8.300 nan 0.000 0.467 95 S N 1.550 117.279 115.700 0.048 0.000 2.538 95 S HA 0.623 5.092 4.470 -0.000 0.000 0.288 95 S C -0.929 173.651 174.600 -0.033 0.000 1.108 95 S CA -0.797 57.371 58.200 -0.053 0.000 0.971 95 S CB 1.516 64.617 63.200 -0.166 0.000 1.041 95 S HN 0.435 nan 8.310 nan 0.000 0.483 96 L N 3.032 124.221 121.223 -0.058 0.000 2.410 96 L HA 0.307 4.646 4.340 -0.000 0.000 0.273 96 L C -0.247 176.605 176.870 -0.031 0.000 1.144 96 L CA -0.289 54.534 54.840 -0.028 0.000 0.863 96 L CB 0.009 42.035 42.059 -0.054 0.000 1.140 96 L HN 0.415 nan 8.230 nan 0.000 0.463 97 L N 3.059 124.285 121.223 0.006 0.000 2.371 97 L HA 0.275 4.614 4.340 -0.000 0.000 0.272 97 L C 0.281 177.159 176.870 0.014 0.000 1.124 97 L CA -0.193 54.635 54.840 -0.019 0.000 0.816 97 L CB 0.988 43.056 42.059 0.015 0.000 1.129 97 L HN 0.574 nan 8.230 nan 0.000 0.448 98 T N 2.434 116.976 114.554 -0.021 0.000 2.853 98 T HA 0.294 4.644 4.350 -0.000 0.000 0.317 98 T C 0.028 174.721 174.700 -0.012 0.000 1.059 98 T CA -0.378 61.724 62.100 0.003 0.000 0.954 98 T CB 0.934 69.799 68.868 -0.005 0.000 0.994 98 T HN 0.181 nan 8.240 nan 0.000 0.479 99 V N 4.953 124.887 119.914 0.033 0.000 2.555 99 V HA 0.324 4.443 4.120 -0.000 0.000 0.286 99 V C 0.447 176.572 176.094 0.052 0.000 1.044 99 V CA -0.101 62.236 62.300 0.061 0.000 1.026 99 V CB 0.840 32.746 31.823 0.138 0.000 0.981 99 V HN 0.700 nan 8.190 nan 0.000 0.480 100 K N 2.650 123.073 120.400 0.039 0.000 2.352 100 K HA 0.646 4.965 4.320 -0.000 0.000 0.240 100 K C -0.901 175.746 176.600 0.078 0.000 1.017 100 K CA -0.903 55.406 56.287 0.037 0.000 0.851 100 K CB 1.949 34.448 32.500 -0.002 0.000 1.261 100 K HN 0.642 nan 8.250 nan 0.000 0.451 101 E N 2.590 122.826 120.200 0.061 0.000 2.155 101 E HA 0.274 4.623 4.350 -0.000 0.000 0.264 101 E C -2.449 174.180 176.600 0.050 0.000 0.886 101 E CA -2.276 54.164 56.400 0.067 0.000 0.752 101 E CB 0.850 30.580 29.700 0.050 0.000 1.133 101 E HN 0.223 nan 8.360 nan 0.000 0.414 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C 0.449 177.831 177.300 0.136 0.000 1.237 102 P CA -0.462 62.693 63.100 0.091 0.000 0.793 102 P CB 0.583 32.325 31.700 0.071 0.000 0.977 103 F N 2.064 122.037 119.950 0.037 0.000 2.192 103 F HA -0.236 4.290 4.527 -0.000 0.000 0.301 103 F C 2.330 178.244 175.800 0.190 0.000 1.079 103 F CA 2.261 60.309 58.000 0.081 0.000 1.303 103 F CB -0.656 38.378 39.000 0.056 0.000 1.024 103 F HN 0.356 nan 8.300 nan 0.000 0.494 104 S N -0.813 114.960 115.700 0.123 0.000 2.465 104 S HA -0.181 4.288 4.470 -0.000 0.000 0.241 104 S C 1.541 176.203 174.600 0.103 0.000 1.000 104 S CA 1.329 59.596 58.200 0.112 0.000 0.964 104 S CB -0.511 62.710 63.200 0.035 0.000 0.763 104 S HN 0.506 nan 8.310 nan 0.000 0.512 105 E N 1.327 121.533 120.200 0.010 0.000 2.479 105 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 105 E C 0.010 176.556 176.600 -0.089 0.000 1.049 105 E CA 0.060 56.451 56.400 -0.015 0.000 0.870 105 E CB -0.040 29.660 29.700 0.000 0.000 0.944 105 E HN 0.470 nan 8.360 nan 0.000 0.492 106 T N 2.348 116.777 114.554 -0.208 0.000 2.946 106 T HA 0.073 4.422 4.350 -0.000 0.000 0.312 106 T C 0.620 175.164 174.700 -0.259 0.000 1.066 106 T CA 0.561 62.490 62.100 -0.284 0.000 1.138 106 T CB 0.611 69.136 68.868 -0.572 0.000 1.014 106 T HN 0.208 nan 8.240 nan 0.000 0.544 107 T N -0.527 113.915 114.554 -0.187 0.000 2.942 107 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 107 T C -0.583 174.011 174.700 -0.177 0.000 1.044 107 T CA -0.895 61.104 62.100 -0.168 0.000 1.023 107 T CB 1.802 70.604 68.868 -0.111 0.000 1.123 107 T HN 0.452 nan 8.240 nan 0.000 0.512 108 V N 1.399 121.202 119.914 -0.184 0.000 2.709 108 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 108 V C -1.085 174.888 176.094 -0.202 0.000 1.062 108 V CA -1.036 61.151 62.300 -0.189 0.000 0.901 108 V CB 1.957 33.662 31.823 -0.196 0.000 1.003 108 V HN 1.046 nan 8.190 nan 0.000 0.425 109 N N 5.710 124.314 118.700 -0.159 0.000 2.482 109 N HA 0.274 5.014 4.740 -0.000 0.000 0.242 109 N C 0.464 175.864 175.510 -0.185 0.000 1.100 109 N CA 0.006 52.974 53.050 -0.136 0.000 0.946 109 N CB 0.664 39.103 38.487 -0.080 0.000 1.227 109 N HN 0.763 nan 8.380 nan 0.000 0.508 110 L N 2.221 123.299 121.223 -0.242 0.000 2.591 110 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 110 L C 1.573 178.431 176.870 -0.020 0.000 1.133 110 L CA 0.326 54.971 54.840 -0.325 0.000 0.880 110 L CB 0.082 41.762 42.059 -0.631 0.000 1.033 110 L HN 0.519 nan 8.230 nan 0.000 0.450 111 Q N 0.111 119.931 119.800 0.033 0.000 2.402 111 Q HA 0.167 4.507 4.340 -0.000 0.000 0.206 111 Q C 0.766 176.811 176.000 0.075 0.000 0.919 111 Q CA 0.420 56.290 55.803 0.111 0.000 0.923 111 Q CB 0.600 29.384 28.738 0.077 0.000 1.048 111 Q HN 0.377 nan 8.270 nan 0.000 0.515 112 A N 2.284 125.120 122.820 0.027 0.000 3.317 112 A HA 0.332 4.652 4.320 -0.000 0.000 0.307 112 A C -2.603 174.975 177.584 -0.010 0.000 1.003 112 A CA -1.281 50.762 52.037 0.010 0.000 0.882 112 A CB 0.352 19.348 19.000 -0.006 0.000 1.136 112 A HN -0.062 nan 8.150 nan 0.000 0.488 113 P HA 0.200 nan 4.420 nan 0.000 0.271 113 P C -0.158 177.143 177.300 0.002 0.000 1.218 113 P CA 0.048 63.149 63.100 0.002 0.000 0.780 113 P CB 0.978 32.694 31.700 0.026 0.000 0.901 114 I N 2.518 123.100 120.570 0.019 0.000 2.496 114 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 114 I C 0.413 176.587 176.117 0.096 0.000 1.080 114 I CA -0.316 61.027 61.300 0.073 0.000 1.404 114 I CB 0.667 38.735 38.000 0.114 0.000 1.403 114 I HN 0.067 nan 8.210 nan 0.000 0.539 115 V N 8.128 128.073 119.914 0.052 0.000 2.444 115 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 115 V C 0.006 176.087 176.094 -0.022 0.000 1.022 115 V CA -0.502 61.802 62.300 0.006 0.000 0.850 115 V CB 2.092 33.899 31.823 -0.028 0.000 0.992 115 V HN 0.452 nan 8.190 nan 0.000 0.426 116 I N 3.974 124.563 120.570 0.032 0.000 2.498 116 I HA 0.439 4.608 4.170 -0.000 0.000 0.290 116 I C -0.465 175.658 176.117 0.011 0.000 1.032 116 I CA -0.564 60.746 61.300 0.017 0.000 1.073 116 I CB 2.257 40.348 38.000 0.152 0.000 1.251 116 I HN 0.509 nan 8.210 nan 0.000 0.426 117 N N 4.810 123.494 118.700 -0.026 0.000 2.678 117 N HA 0.366 5.106 4.740 -0.000 0.000 0.231 117 N C 0.499 176.015 175.510 0.010 0.000 1.038 117 N CA -0.197 52.847 53.050 -0.010 0.000 0.932 117 N CB 1.594 40.064 38.487 -0.029 0.000 1.176 117 N HN 0.762 nan 8.380 nan 0.000 0.511 118 A N 3.600 126.443 122.820 0.038 0.000 1.930 118 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 118 A C 1.981 179.588 177.584 0.038 0.000 1.175 118 A CA 1.393 53.462 52.037 0.053 0.000 0.627 118 A CB -0.601 18.443 19.000 0.074 0.000 0.815 118 A HN 0.717 nan 8.150 nan 0.000 0.443 119 N N -0.222 118.495 118.700 0.029 0.000 2.094 119 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 119 N C 1.277 176.797 175.510 0.017 0.000 1.023 119 N CA 1.691 54.754 53.050 0.023 0.000 0.857 119 N CB -0.052 38.444 38.487 0.016 0.000 1.013 119 N HN 0.244 nan 8.380 nan 0.000 0.426 120 K N 0.513 120.919 120.400 0.009 0.000 2.358 120 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 120 K C -0.010 176.592 176.600 0.003 0.000 1.025 120 K CA -0.103 56.185 56.287 0.003 0.000 1.104 120 K CB 0.338 32.834 32.500 -0.007 0.000 0.855 120 K HN 0.360 nan 8.250 nan 0.000 0.531 124 K N -1.051 118.941 120.400 -0.679 0.000 2.571 124 K HA 0.671 4.990 4.320 -0.000 0.000 0.289 124 K C -1.329 175.306 176.600 0.058 0.000 1.028 124 K CA -1.015 55.169 56.287 -0.172 0.000 0.895 124 K CB 1.864 34.309 32.500 -0.091 0.000 1.534 124 K HN 0.576 nan 8.250 nan 0.000 0.421 125 Q N 1.655 121.520 119.800 0.108 0.000 2.314 125 Q HA 0.336 4.676 4.340 -0.000 0.000 0.259 125 Q C -1.490 174.522 176.000 0.021 0.000 0.951 125 Q CA -0.997 54.829 55.803 0.039 0.000 0.909 125 Q CB 1.194 29.925 28.738 -0.011 0.000 1.236 125 Q HN 0.551 nan 8.270 nan 0.000 0.444 126 L N 5.193 126.422 121.223 0.011 0.000 2.282 126 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 126 L C -1.380 175.502 176.870 0.020 0.000 1.033 126 L CA -0.351 54.497 54.840 0.013 0.000 0.807 126 L CB 1.591 43.655 42.059 0.008 0.000 1.209 126 L HN 0.428 nan 8.230 nan 0.000 0.423 127 V N 6.845 126.772 119.914 0.022 0.000 2.364 127 V HA 0.304 4.423 4.120 -0.000 0.000 0.272 127 V C 0.271 176.385 176.094 0.033 0.000 1.036 127 V CA -0.533 61.783 62.300 0.027 0.000 0.880 127 V CB 1.009 32.846 31.823 0.023 0.000 0.991 127 V HN 0.605 nan 8.190 nan 0.000 0.460 128 L N 4.483 125.737 121.223 0.052 0.000 2.319 128 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 128 L C 1.448 178.346 176.870 0.046 0.000 1.099 128 L CA 0.177 55.054 54.840 0.061 0.000 0.828 128 L CB 0.805 42.935 42.059 0.118 0.000 1.150 128 L HN 0.752 nan 8.230 nan 0.000 0.442 129 G N 0.877 109.692 108.800 0.025 0.000 2.556 129 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.209 129 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.209 129 G C 0.918 175.817 174.900 -0.002 0.000 1.159 129 G CA 0.737 45.844 45.100 0.012 0.000 0.828 129 G HN 0.734 nan 8.290 nan 0.000 0.553 130 D N 0.765 121.158 120.400 -0.011 0.000 2.323 130 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 130 D C 1.359 177.619 176.300 -0.067 0.000 1.129 130 D CA 0.826 54.806 54.000 -0.033 0.000 0.865 130 D CB -0.611 40.170 40.800 -0.031 0.000 0.913 130 D HN 0.502 nan 8.370 nan 0.000 0.517 131 T N -5.183 109.327 114.554 -0.073 0.000 2.944 131 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 131 T C 0.881 175.474 174.700 -0.178 0.000 1.010 131 T CA 0.049 62.037 62.100 -0.186 0.000 1.025 131 T CB 1.967 70.721 68.868 -0.190 0.000 1.079 131 T HN 0.367 nan 8.240 nan 0.000 0.516 132 A N 0.743 123.378 122.820 -0.308 0.000 2.507 132 A HA 0.428 4.747 4.320 -0.000 0.000 0.270 132 A C -0.315 177.191 177.584 -0.130 0.000 1.318 132 A CA -0.626 51.299 52.037 -0.187 0.000 0.924 132 A CB -0.742 18.158 19.000 -0.167 0.000 1.061 132 A HN 0.737 nan 8.150 nan 0.000 0.516 133 Y N 0.358 120.662 120.300 0.007 0.000 2.326 133 Y HA 0.227 4.776 4.550 -0.000 0.000 0.333 133 Y C 0.842 176.714 175.900 -0.047 0.000 1.240 133 Y CA -1.018 57.079 58.100 -0.006 0.000 1.365 133 Y CB 0.403 38.901 38.460 0.063 0.000 1.289 133 Y HN 0.267 nan 8.280 nan 0.000 0.548 134 N N 1.569 120.318 118.700 0.082 0.000 2.430 134 N HA 0.156 4.895 4.740 -0.000 0.000 0.292 134 N C 0.541 176.018 175.510 -0.055 0.000 1.051 134 N CA -0.356 52.686 53.050 -0.013 0.000 0.917 134 N CB 0.914 39.367 38.487 -0.057 0.000 1.164 134 N HN 0.648 nan 8.380 nan 0.000 0.484 135 R N 1.819 122.297 120.500 -0.037 0.000 2.280 135 R HA 0.029 4.368 4.340 -0.000 0.000 0.207 135 R C 0.068 176.324 176.300 -0.074 0.000 1.043 135 R CA 0.897 56.967 56.100 -0.050 0.000 1.006 135 R CB 0.292 30.578 30.300 -0.023 0.000 0.885 135 R HN 0.427 nan 8.270 nan 0.000 0.467 136 K N 0.918 121.269 120.400 -0.081 0.000 3.239 136 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 136 K C -0.667 175.865 176.600 -0.114 0.000 1.126 136 K CA -0.290 55.945 56.287 -0.087 0.000 0.948 136 K CB 1.095 33.563 32.500 -0.054 0.000 0.818 136 K HN -0.137 nan 8.250 nan 0.000 0.480 137 Q N 2.406 122.100 119.800 -0.177 0.000 2.263 137 Q HA 0.032 4.372 4.340 -0.000 0.000 0.289 137 Q C -2.532 173.368 176.000 -0.168 0.000 1.061 137 Q CA -1.304 54.360 55.803 -0.233 0.000 0.927 137 Q CB 0.416 28.859 28.738 -0.491 0.000 1.154 137 Q HN -0.021 nan 8.270 nan 0.000 0.378 138 P HA -0.089 nan 4.420 nan 0.000 0.263 138 P C -0.008 177.274 177.300 -0.030 0.000 1.195 138 P CA -0.116 62.951 63.100 -0.055 0.000 0.762 138 P CB 0.588 32.295 31.700 0.012 0.000 0.799 139 L N 4.187 125.269 121.223 -0.235 0.000 2.127 139 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 139 L C 1.067 177.619 176.870 -0.530 0.000 1.089 139 L CA 2.084 56.617 54.840 -0.513 0.000 0.757 139 L CB -0.809 40.602 42.059 -1.081 0.000 0.899 139 L HN 0.260 nan 8.230 nan 0.000 0.434 140 F N -0.701 119.259 119.950 0.016 0.000 2.639 140 F HA 0.341 4.867 4.527 -0.000 0.000 0.300 140 F C 0.890 176.749 175.800 0.100 0.000 1.109 140 F CA -0.302 57.735 58.000 0.062 0.000 1.335 140 F CB -0.389 38.627 39.000 0.026 0.000 1.014 140 F HN 0.157 nan 8.300 nan 0.000 0.537 141 Q N 1.006 120.960 119.800 0.255 0.000 2.425 141 Q HA 0.170 4.510 4.340 -0.000 0.000 0.254 141 Q C 0.960 177.155 176.000 0.324 0.000 1.032 141 Q CA -0.226 55.715 55.803 0.230 0.000 0.798 141 Q CB 0.841 29.673 28.738 0.156 0.000 1.210 141 Q HN 0.264 nan 8.270 nan 0.000 0.491 142 K N 1.512 122.072 120.400 0.266 0.000 2.113 142 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 142 K C 0.597 177.400 176.600 0.337 0.000 1.047 142 K CA 1.563 58.027 56.287 0.294 0.000 0.928 142 K CB 0.047 32.650 32.500 0.170 0.000 0.716 142 K HN 0.703 nan 8.250 nan 0.000 0.446 143 E N 1.611 121.940 120.200 0.216 0.000 2.316 143 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 143 E C -0.253 176.418 176.600 0.118 0.000 1.029 143 E CA -0.266 56.227 56.400 0.156 0.000 0.871 143 E CB 0.091 29.855 29.700 0.107 0.000 1.022 143 E HN 0.174 nan 8.360 nan 0.000 0.418 144 L N 1.921 123.203 121.223 0.097 0.000 2.453 144 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 144 L C 0.117 177.002 176.870 0.025 0.000 1.182 144 L CA -0.665 54.191 54.840 0.027 0.000 0.858 144 L CB 1.187 43.314 42.059 0.113 0.000 1.120 144 L HN 0.438 nan 8.230 nan 0.000 0.474 145 V N 4.832 124.735 119.914 -0.018 0.000 2.427 145 V HA 0.644 4.764 4.120 -0.000 0.000 0.268 145 V C 0.612 176.712 176.094 0.011 0.000 1.046 145 V CA 0.167 62.463 62.300 -0.006 0.000 0.970 145 V CB 0.537 32.343 31.823 -0.028 0.000 1.001 145 V HN 0.638 nan 8.190 nan 0.000 0.476 146 L N 0.000 121.229 121.223 0.010 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 nan 54.840 nan 0.000 0.813 146 L CB 0.000 nan 42.059 nan 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502