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 1vht_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.616 174.600 0.027 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1 L N 4.152 125.402 121.223 0.046 0.000 2.313 1 L HA 0.489 4.830 4.340 0.001 0.000 0.282 1 L C -0.162 176.859 176.870 0.252 0.000 1.092 1 L CA -0.051 54.858 54.840 0.117 0.000 0.831 1 L CB 0.603 42.704 42.059 0.071 0.000 1.159 1 L HN 0.335 nan 8.230 nan 0.000 0.442 2 R N 3.222 123.874 120.500 0.254 0.000 2.740 2 R HA 0.276 4.617 4.340 0.001 0.000 0.282 2 R C -1.122 175.254 176.300 0.126 0.000 0.969 2 R CA -0.958 55.282 56.100 0.233 0.000 0.918 2 R CB 2.178 32.523 30.300 0.074 0.000 1.175 2 R HN 0.335 nan 8.270 nan 0.000 0.464 3 Y N 2.173 122.355 120.300 -0.197 0.000 2.359 3 Y HA 0.240 4.790 4.550 0.001 0.000 0.330 3 Y C -0.020 175.722 175.900 -0.264 0.000 1.143 3 Y CA 0.114 57.852 58.100 -0.603 0.000 1.318 3 Y CB 0.553 38.607 38.460 -0.677 0.000 1.234 3 Y HN 0.419 nan 8.280 nan 0.000 0.522 4 I N 6.894 127.077 120.570 -0.646 0.000 2.354 4 I HA 0.247 4.418 4.170 0.001 0.000 0.286 4 I C -1.102 174.751 176.117 -0.441 0.000 1.007 4 I CA -0.811 60.264 61.300 -0.374 0.000 1.167 4 I CB 1.201 39.029 38.000 -0.286 0.000 1.320 4 I HN 0.245 nan 8.210 nan 0.000 0.458 5 V N 6.223 125.977 119.914 -0.266 0.000 2.350 5 V HA 0.518 4.639 4.120 0.001 0.000 0.276 5 V C 0.597 176.620 176.094 -0.118 0.000 1.028 5 V CA -0.516 61.581 62.300 -0.338 0.000 0.860 5 V CB 1.263 32.732 31.823 -0.589 0.000 0.990 5 V HN 0.806 nan 8.190 nan 0.000 0.453 6 A N 5.520 128.303 122.820 -0.062 0.000 2.327 6 A HA 0.780 5.100 4.320 0.001 0.000 0.283 6 A C -0.749 176.772 177.584 -0.106 0.000 1.127 6 A CA -0.368 51.650 52.037 -0.033 0.000 0.810 6 A CB 0.839 19.806 19.000 -0.055 0.000 1.066 6 A HN 0.806 nan 8.150 nan 0.000 0.492 7 L N 2.179 123.326 121.223 -0.127 0.000 2.313 7 L HA 0.770 5.111 4.340 0.001 0.000 0.283 7 L C 0.025 176.830 176.870 -0.108 0.000 1.013 7 L CA 0.417 55.204 54.840 -0.087 0.000 0.816 7 L CB 1.798 43.824 42.059 -0.056 0.000 1.236 7 L HN 0.793 nan 8.230 nan 0.000 0.419 8 T N 2.707 117.220 114.554 -0.068 0.000 2.804 8 T HA 0.965 5.315 4.350 0.001 0.000 0.290 8 T C -0.800 173.883 174.700 -0.029 0.000 1.099 8 T CA -0.160 61.898 62.100 -0.071 0.000 1.011 8 T CB 1.592 70.408 68.868 -0.087 0.000 1.291 8 T HN 1.098 nan 8.240 nan 0.000 0.523 9 G N -0.513 108.272 108.800 -0.026 0.000 2.355 9 G HA2 0.512 4.472 3.960 0.001 0.000 0.296 9 G HA3 0.512 4.472 3.960 0.001 0.000 0.296 9 G C -0.265 174.628 174.900 -0.011 0.000 1.507 9 G CA -0.041 45.054 45.100 -0.009 0.000 0.823 9 G HN 0.927 nan 8.290 nan 0.000 0.569 10 G N -0.946 107.851 108.800 -0.005 0.000 2.621 10 G HA2 0.509 4.469 3.960 0.001 0.000 0.271 10 G HA3 0.509 4.469 3.960 0.001 0.000 0.271 10 G C 0.461 175.361 174.900 -0.000 0.000 1.236 10 G CA -0.509 44.588 45.100 -0.004 0.000 0.958 10 G HN 1.100 nan 8.290 nan 0.000 0.512 11 I N -0.025 120.546 120.570 0.001 0.000 2.710 11 I HA 0.289 4.459 4.170 0.001 0.000 0.286 11 I C 1.473 177.597 176.117 0.011 0.000 1.181 11 I CA 1.651 62.955 61.300 0.007 0.000 1.430 11 I CB 0.461 38.466 38.000 0.008 0.000 1.367 11 I HN 1.031 nan 8.210 nan 0.000 0.577 12 G N 3.914 112.722 108.800 0.014 0.000 2.162 12 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 12 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 12 G C 0.869 175.778 174.900 0.015 0.000 0.976 12 G CA 0.750 45.860 45.100 0.016 0.000 0.655 12 G HN 0.888 nan 8.290 nan 0.000 0.533 13 S N -0.948 114.761 115.700 0.015 0.000 2.414 13 S HA 0.400 4.870 4.470 0.001 0.000 0.227 13 S C 2.071 176.685 174.600 0.023 0.000 1.022 13 S CA 1.430 59.640 58.200 0.017 0.000 0.958 13 S CB 0.197 63.406 63.200 0.015 0.000 0.797 13 S HN 2.341 nan 8.310 nan 0.000 0.493 14 G N 1.195 110.010 108.800 0.025 0.000 2.155 14 G HA2 -0.166 3.794 3.960 0.001 0.000 0.135 14 G HA3 -0.166 3.794 3.960 0.001 0.000 0.135 14 G C 0.499 175.424 174.900 0.043 0.000 1.023 14 G CA 0.121 45.240 45.100 0.032 0.000 0.688 14 G HN 0.423 nan 8.290 nan 0.000 0.499 15 K N 0.350 120.771 120.400 0.035 0.000 2.044 15 K HA -0.085 4.236 4.320 0.001 0.000 0.210 15 K C 2.621 179.253 176.600 0.054 0.000 1.049 15 K CA 1.836 58.146 56.287 0.039 0.000 0.927 15 K CB -0.231 32.277 32.500 0.012 0.000 0.713 15 K HN 0.301 nan 8.250 nan 0.000 0.443 16 S N 0.283 116.009 115.700 0.043 0.000 2.382 16 S HA -0.111 4.360 4.470 0.001 0.000 0.228 16 S C 1.981 176.617 174.600 0.061 0.000 1.027 16 S CA 1.600 59.829 58.200 0.049 0.000 0.991 16 S CB -0.292 62.930 63.200 0.036 0.000 0.823 16 S HN 0.359 nan 8.310 nan 0.000 0.469 17 T N 1.888 116.474 114.554 0.053 0.000 2.746 17 T HA -0.066 4.285 4.350 0.001 0.000 0.267 17 T C 1.905 176.648 174.700 0.071 0.000 1.039 17 T CA 1.282 63.412 62.100 0.051 0.000 1.142 17 T CB -0.398 68.492 68.868 0.037 0.000 0.866 17 T HN 0.195 nan 8.240 nan 0.000 0.444 18 V N 1.580 121.555 119.914 0.101 0.000 2.358 18 V HA -0.104 4.016 4.120 0.001 0.000 0.246 18 V C 2.889 179.146 176.094 0.271 0.000 1.047 18 V CA 1.503 63.902 62.300 0.165 0.000 1.035 18 V CB -1.180 30.763 31.823 0.200 0.000 0.658 18 V HN 0.521 nan 8.190 nan 0.000 0.452 19 A N 0.509 123.465 122.820 0.225 0.000 1.940 19 A HA -0.248 4.072 4.320 0.001 0.000 0.219 19 A C 2.043 179.755 177.584 0.213 0.000 1.176 19 A CA 2.081 54.263 52.037 0.243 0.000 0.631 19 A CB -0.688 18.391 19.000 0.132 0.000 0.814 19 A HN 0.587 nan 8.150 nan 0.000 0.446 20 N N 0.481 119.260 118.700 0.130 0.000 2.166 20 N HA -0.114 4.627 4.740 0.001 0.000 0.186 20 N C 1.829 177.378 175.510 0.065 0.000 1.019 20 N CA 1.516 54.616 53.050 0.084 0.000 0.856 20 N CB -0.569 37.948 38.487 0.050 0.000 0.993 20 N HN 0.492 nan 8.380 nan 0.000 0.426 21 A N 0.118 122.965 122.820 0.045 0.000 1.933 21 A HA -0.061 4.259 4.320 0.001 0.000 0.218 21 A C 1.973 179.491 177.584 -0.110 0.000 1.175 21 A CA 0.930 52.927 52.037 -0.068 0.000 0.628 21 A CB -0.812 18.102 19.000 -0.144 0.000 0.814 21 A HN 0.195 nan 8.150 nan 0.000 0.444 22 F N 0.046 120.013 119.950 0.028 0.000 2.259 22 F HA -0.014 4.513 4.527 0.000 0.000 0.298 22 F C 2.727 178.519 175.800 -0.013 0.000 1.088 22 F CA 0.908 58.929 58.000 0.034 0.000 1.358 22 F CB -0.293 38.792 39.000 0.141 0.000 1.040 22 F HN 0.256 nan 8.300 nan 0.000 0.505 23 A N -0.176 122.748 122.820 0.173 0.000 1.933 23 A HA -0.179 4.141 4.320 0.001 0.000 0.218 23 A C 1.838 179.437 177.584 0.025 0.000 1.175 23 A CA 1.938 54.025 52.037 0.084 0.000 0.628 23 A CB -0.709 18.334 19.000 0.071 0.000 0.814 23 A HN 0.236 nan 8.150 nan 0.000 0.444 24 D N -0.160 120.240 120.400 -0.001 0.000 2.264 24 D HA -0.048 4.592 4.640 0.001 0.000 0.208 24 D C 1.384 177.644 176.300 -0.066 0.000 0.966 24 D CA 0.731 54.711 54.000 -0.033 0.000 0.864 24 D CB -0.178 40.595 40.800 -0.044 0.000 0.933 24 D HN 0.455 nan 8.370 nan 0.000 0.499 25 L N -0.653 120.501 121.223 -0.115 0.000 2.612 25 L HA 0.209 4.549 4.340 0.001 0.000 0.230 25 L C 1.271 178.084 176.870 -0.095 0.000 1.140 25 L CA 0.158 54.873 54.840 -0.207 0.000 0.896 25 L CB 0.014 41.742 42.059 -0.550 0.000 1.065 25 L HN 0.083 nan 8.230 nan 0.000 0.447 26 G N 0.320 109.102 108.800 -0.029 0.000 2.132 26 G HA2 -0.217 3.743 3.960 0.001 0.000 0.234 26 G HA3 -0.217 3.743 3.960 0.001 0.000 0.234 26 G C 0.096 174.994 174.900 -0.003 0.000 0.989 26 G CA -0.473 44.628 45.100 0.002 0.000 0.676 26 G HN 0.129 nan 8.290 nan 0.000 0.522 27 I N 0.919 121.488 120.570 -0.002 0.000 2.385 27 I HA 0.254 4.424 4.170 0.001 0.000 0.294 27 I C 0.537 176.633 176.117 -0.034 0.000 0.988 27 I CA -1.297 59.961 61.300 -0.070 0.000 1.265 27 I CB 0.882 38.850 38.000 -0.054 0.000 1.388 27 I HN 0.085 nan 8.210 nan 0.000 0.480 28 N N 4.268 122.930 118.700 -0.064 0.000 2.452 28 N HA 0.197 4.937 4.740 0.001 0.000 0.266 28 N C -0.581 174.928 175.510 -0.001 0.000 1.175 28 N CA -0.049 52.986 53.050 -0.026 0.000 0.945 28 N CB 0.873 39.337 38.487 -0.037 0.000 1.063 28 N HN 0.273 nan 8.380 nan 0.000 0.472 29 V N 4.040 123.973 119.914 0.030 0.000 2.394 29 V HA 0.355 4.475 4.120 0.001 0.000 0.282 29 V C 0.195 176.329 176.094 0.067 0.000 1.031 29 V CA -0.540 61.795 62.300 0.058 0.000 0.881 29 V CB 0.824 32.691 31.823 0.074 0.000 0.982 29 V HN 0.544 nan 8.190 nan 0.000 0.451 30 I N 4.313 124.947 120.570 0.108 0.000 2.405 30 I HA 0.330 4.500 4.170 0.001 0.000 0.280 30 I C -0.378 175.883 176.117 0.240 0.000 1.027 30 I CA -0.101 61.283 61.300 0.141 0.000 1.161 30 I CB 1.345 39.400 38.000 0.092 0.000 1.300 30 I HN 0.532 nan 8.210 nan 0.000 0.463 31 D N 5.253 125.748 120.400 0.157 0.000 2.274 31 D HA 0.329 4.969 4.640 0.001 0.000 0.239 31 D C 0.945 177.323 176.300 0.130 0.000 1.104 31 D CA -0.187 53.885 54.000 0.120 0.000 0.840 31 D CB 2.159 43.001 40.800 0.071 0.000 1.100 31 D HN 0.598 nan 8.370 nan 0.000 0.477 32 A N 4.290 127.177 122.820 0.111 0.000 1.978 32 A HA -0.204 4.117 4.320 0.001 0.000 0.220 32 A C 1.572 179.201 177.584 0.074 0.000 1.170 32 A CA 1.381 53.490 52.037 0.121 0.000 0.636 32 A CB -0.076 18.940 19.000 0.027 0.000 0.810 32 A HN 0.597 nan 8.150 nan 0.000 0.448 33 D N -0.257 120.169 120.400 0.043 0.000 2.183 33 D HA -0.027 4.614 4.640 0.001 0.000 0.203 33 D C 1.851 178.177 176.300 0.044 0.000 0.969 33 D CA 0.787 54.809 54.000 0.037 0.000 0.842 33 D CB -0.231 40.583 40.800 0.023 0.000 0.957 33 D HN 0.546 nan 8.370 nan 0.000 0.484 34 I N 0.844 121.445 120.570 0.051 0.000 2.286 34 I HA -0.192 3.978 4.170 0.001 0.000 0.245 34 I C 2.232 178.382 176.117 0.054 0.000 1.104 34 I CA 0.474 61.803 61.300 0.049 0.000 1.397 34 I CB -0.031 38.000 38.000 0.051 0.000 1.072 34 I HN -0.044 nan 8.210 nan 0.000 0.417 35 I N 1.351 121.962 120.570 0.070 0.000 2.208 35 I HA -0.284 3.886 4.170 0.001 0.000 0.245 35 I C 2.903 179.052 176.117 0.053 0.000 1.097 35 I CA 1.747 63.087 61.300 0.067 0.000 1.363 35 I CB -1.402 36.652 38.000 0.091 0.000 1.051 35 I HN 0.185 nan 8.210 nan 0.000 0.413 36 A N 0.787 123.640 122.820 0.056 0.000 1.940 36 A HA -0.216 4.105 4.320 0.001 0.000 0.219 36 A C 2.457 180.065 177.584 0.039 0.000 1.176 36 A CA 1.519 53.584 52.037 0.046 0.000 0.631 36 A CB -0.568 18.461 19.000 0.047 0.000 0.814 36 A HN 0.361 nan 8.150 nan 0.000 0.446 37 R N -0.823 119.700 120.500 0.038 0.000 2.115 37 R HA -0.067 4.274 4.340 0.001 0.000 0.226 37 R C 2.383 178.703 176.300 0.033 0.000 1.100 37 R CA 1.337 57.458 56.100 0.034 0.000 0.980 37 R CB -0.244 30.075 30.300 0.032 0.000 0.875 37 R HN 0.673 nan 8.270 nan 0.000 0.445 38 Q N 0.260 120.081 119.800 0.034 0.000 2.167 38 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 38 Q C 2.099 178.114 176.000 0.025 0.000 0.970 38 Q CA 1.611 57.432 55.803 0.031 0.000 0.855 38 Q CB 0.060 28.819 28.738 0.035 0.000 0.911 38 Q HN 0.331 nan 8.270 nan 0.000 0.438 39 V N -1.759 118.169 119.914 0.024 0.000 3.305 39 V HA -0.023 4.097 4.120 0.001 0.000 0.269 39 V C 1.553 177.662 176.094 0.026 0.000 1.157 39 V CA 0.947 63.257 62.300 0.016 0.000 1.157 39 V CB -0.289 31.539 31.823 0.008 0.000 0.772 39 V HN 0.258 nan 8.190 nan 0.000 0.498 40 V N -3.036 116.899 119.914 0.035 0.000 3.176 40 V HA 0.468 4.588 4.120 0.001 0.000 0.332 40 V C 0.590 176.711 176.094 0.045 0.000 1.414 40 V CA -0.602 61.726 62.300 0.046 0.000 1.133 40 V CB -0.734 31.120 31.823 0.053 0.000 1.088 40 V HN 0.475 nan 8.190 nan 0.000 0.473 41 E N 2.062 122.283 120.200 0.036 0.000 2.409 41 E HA 0.273 4.624 4.350 0.001 0.000 0.257 41 E C -2.381 174.242 176.600 0.038 0.000 1.150 41 E CA -1.717 54.703 56.400 0.034 0.000 0.942 41 E CB 0.392 30.109 29.700 0.028 0.000 0.979 41 E HN 0.302 nan 8.360 nan 0.000 0.447 42 P HA -0.023 nan 4.420 nan 0.000 0.264 42 P C 0.316 177.636 177.300 0.033 0.000 1.193 42 P CA 0.978 64.102 63.100 0.040 0.000 0.763 42 P CB 0.482 32.202 31.700 0.033 0.000 0.810 43 G N 1.650 110.473 108.800 0.037 0.000 2.213 43 G HA2 -0.124 3.837 3.960 0.001 0.000 0.226 43 G HA3 -0.124 3.837 3.960 0.001 0.000 0.226 43 G C 0.318 175.232 174.900 0.023 0.000 0.992 43 G CA -0.037 45.077 45.100 0.023 0.000 0.632 43 G HN 0.845 nan 8.290 nan 0.000 0.511 44 A N 0.734 123.576 122.820 0.036 0.000 2.331 44 A HA 0.753 5.074 4.320 0.001 0.000 0.283 44 A C -0.446 177.174 177.584 0.060 0.000 1.142 44 A CA -0.491 51.566 52.037 0.035 0.000 0.812 44 A CB 0.907 19.927 19.000 0.034 0.000 1.074 44 A HN 0.056 nan 8.150 nan 0.000 0.497 45 P HA -0.144 nan 4.420 nan 0.000 0.217 45 P C 1.633 179.003 177.300 0.116 0.000 1.150 45 P CA 1.999 65.145 63.100 0.077 0.000 0.832 45 P CB 0.228 31.951 31.700 0.039 0.000 0.787 46 A N -0.708 122.159 122.820 0.078 0.000 1.972 46 A HA -0.180 4.140 4.320 0.001 0.000 0.219 46 A C 2.090 179.752 177.584 0.130 0.000 1.169 46 A CA 1.328 53.415 52.037 0.083 0.000 0.635 46 A CB -1.556 17.469 19.000 0.042 0.000 0.810 46 A HN 0.151 nan 8.150 nan 0.000 0.446 47 L N -0.822 120.475 121.223 0.123 0.000 2.027 47 L HA -0.134 4.206 4.340 0.001 0.000 0.206 47 L C 2.330 179.293 176.870 0.156 0.000 1.074 47 L CA 2.822 57.740 54.840 0.130 0.000 0.745 47 L CB -0.909 41.213 42.059 0.104 0.000 0.898 47 L HN 0.631 nan 8.230 nan 0.000 0.433 48 H N -0.628 118.496 119.070 0.091 0.000 2.387 48 H HA -0.043 4.513 4.556 0.000 0.000 0.299 48 H C 2.027 177.435 175.328 0.133 0.000 1.090 48 H CA 1.621 57.725 56.048 0.094 0.000 1.332 48 H CB -0.002 29.800 29.762 0.068 0.000 1.386 48 H HN 0.429 nan 8.280 nan 0.000 0.516 49 A N 0.599 123.519 122.820 0.168 0.000 1.902 49 A HA -0.102 4.218 4.320 0.001 0.000 0.217 49 A C 2.503 180.264 177.584 0.294 0.000 1.181 49 A CA 1.559 53.725 52.037 0.214 0.000 0.623 49 A CB -0.777 18.382 19.000 0.264 0.000 0.818 49 A HN 0.526 nan 8.150 nan 0.000 0.443 50 I N -0.325 120.434 120.570 0.315 0.000 2.226 50 I HA -0.287 3.884 4.170 0.001 0.000 0.245 50 I C 2.933 179.223 176.117 0.287 0.000 1.100 50 I CA 1.097 62.654 61.300 0.428 0.000 1.374 50 I CB -0.223 37.993 38.000 0.359 0.000 1.057 50 I HN 0.365 nan 8.210 nan 0.000 0.413 51 A N 0.129 123.015 122.820 0.109 0.000 1.930 51 A HA -0.279 4.042 4.320 0.001 0.000 0.217 51 A C 1.973 179.522 177.584 -0.057 0.000 1.175 51 A CA 2.148 54.200 52.037 0.025 0.000 0.627 51 A CB -0.663 18.319 19.000 -0.031 0.000 0.815 51 A HN 0.485 nan 8.150 nan 0.000 0.443 52 D N -1.747 118.559 120.400 -0.156 0.000 2.178 52 D HA -0.191 4.449 4.640 0.001 0.000 0.202 52 D C 1.706 177.927 176.300 -0.131 0.000 0.974 52 D CA 1.597 55.505 54.000 -0.154 0.000 0.841 52 D CB -0.155 40.544 40.800 -0.169 0.000 0.953 52 D HN 0.654 nan 8.370 nan 0.000 0.478 53 H N -1.787 117.115 119.070 -0.279 0.000 2.317 53 H HA 0.077 4.633 4.556 0.000 0.000 0.304 53 H C 1.200 176.133 175.328 -0.658 0.000 1.067 53 H CA 1.589 57.249 56.048 -0.646 0.000 1.352 53 H CB -0.078 28.889 29.762 -1.325 0.000 1.398 53 H HN 0.146 nan 8.280 nan 0.000 0.510 54 F N -0.451 119.418 119.950 -0.135 0.000 2.656 54 F HA 0.355 4.883 4.527 0.002 0.000 0.291 54 F C 1.118 176.857 175.800 -0.102 0.000 1.122 54 F CA 0.844 58.770 58.000 -0.123 0.000 1.427 54 F CB 0.872 39.862 39.000 -0.017 0.000 1.125 54 F HN 0.389 nan 8.300 nan 0.000 0.583 55 G N -0.657 108.188 108.800 0.075 0.000 2.348 55 G HA2 0.272 4.232 3.960 0.001 0.000 0.606 55 G HA3 0.272 4.232 3.960 0.001 0.000 0.606 55 G C 0.350 175.269 174.900 0.032 0.000 1.466 55 G CA -0.617 44.499 45.100 0.027 0.000 0.950 55 G HN 0.216 nan 8.290 nan 0.000 0.657 56 A N 0.732 123.558 122.820 0.010 0.000 2.076 56 A HA -0.052 4.268 4.320 0.001 0.000 0.220 56 A C 2.175 179.772 177.584 0.023 0.000 1.160 56 A CA 2.112 54.158 52.037 0.014 0.000 0.653 56 A CB -0.493 18.513 19.000 0.011 0.000 0.801 56 A HN 1.467 nan 8.150 nan 0.000 0.455 57 N N -0.490 118.223 118.700 0.022 0.000 2.573 57 N HA -0.108 4.633 4.740 0.001 0.000 0.187 57 N C 1.128 176.651 175.510 0.021 0.000 1.107 57 N CA 0.918 53.979 53.050 0.019 0.000 0.918 57 N CB -0.363 38.132 38.487 0.013 0.000 0.966 57 N HN 0.353 nan 8.380 nan 0.000 0.448 58 M N 0.366 119.986 119.600 0.035 0.000 2.476 58 M HA 0.128 4.609 4.480 0.001 0.000 0.262 58 M C 0.274 176.594 176.300 0.033 0.000 1.079 58 M CA 0.433 55.753 55.300 0.033 0.000 1.104 58 M CB -0.221 32.421 32.600 0.069 0.000 1.409 58 M HN 0.032 nan 8.290 nan 0.000 0.467 59 I N 0.038 120.629 120.570 0.035 0.000 2.377 59 I HA 0.413 4.584 4.170 0.001 0.000 0.293 59 I C 0.515 176.648 176.117 0.028 0.000 0.987 59 I CA -1.163 60.159 61.300 0.036 0.000 1.185 59 I CB 0.777 38.804 38.000 0.046 0.000 1.341 59 I HN -0.072 nan 8.210 nan 0.000 0.455 60 A N 4.533 127.368 122.820 0.025 0.000 2.280 60 A HA 0.611 4.931 4.320 0.001 0.000 0.268 60 A C 1.346 178.943 177.584 0.021 0.000 1.111 60 A CA 0.376 52.424 52.037 0.019 0.000 0.814 60 A CB 0.248 19.258 19.000 0.016 0.000 1.093 60 A HN 0.893 nan 8.150 nan 0.000 0.498 61 A N -0.066 122.764 122.820 0.018 0.000 1.972 61 A HA -0.122 4.199 4.320 0.001 0.000 0.219 61 A C 1.372 178.967 177.584 0.019 0.000 1.169 61 A CA 2.054 54.101 52.037 0.018 0.000 0.635 61 A CB -0.689 18.319 19.000 0.014 0.000 0.810 61 A HN 0.886 nan 8.150 nan 0.000 0.446 62 D N -2.191 118.220 120.400 0.018 0.000 2.349 62 D HA 0.262 4.903 4.640 0.001 0.000 0.224 62 D C 1.163 177.477 176.300 0.023 0.000 1.029 62 D CA 0.969 54.980 54.000 0.019 0.000 0.879 62 D CB -0.555 40.255 40.800 0.016 0.000 0.906 62 D HN 0.775 nan 8.370 nan 0.000 0.528 63 G N -0.138 108.679 108.800 0.028 0.000 2.175 63 G HA2 -0.259 3.701 3.960 0.001 0.000 0.244 63 G HA3 -0.259 3.701 3.960 0.001 0.000 0.244 63 G C 0.493 175.415 174.900 0.037 0.000 0.982 63 G CA 0.483 45.605 45.100 0.035 0.000 0.641 63 G HN 0.792 nan 8.290 nan 0.000 0.527 64 T N -1.126 113.447 114.554 0.031 0.000 2.902 64 T HA 0.698 5.048 4.350 0.001 0.000 0.280 64 T C 0.437 175.156 174.700 0.032 0.000 0.992 64 T CA -0.371 61.747 62.100 0.031 0.000 1.015 64 T CB 2.353 71.236 68.868 0.024 0.000 1.044 64 T HN 1.105 nan 8.240 nan 0.000 0.520 65 L N 1.654 122.897 121.223 0.033 0.000 2.453 65 L HA 0.223 4.564 4.340 0.001 0.000 0.272 65 L C 0.327 177.208 176.870 0.018 0.000 1.182 65 L CA 0.254 55.112 54.840 0.031 0.000 0.858 65 L CB 0.206 42.285 42.059 0.033 0.000 1.120 65 L HN 0.594 nan 8.230 nan 0.000 0.474 66 Q N 5.739 125.546 119.800 0.011 0.000 2.553 66 Q HA 0.138 4.479 4.340 0.001 0.000 0.221 66 Q C 0.831 176.823 176.000 -0.012 0.000 1.219 66 Q CA 0.012 55.815 55.803 -0.000 0.000 0.955 66 Q CB 0.453 29.191 28.738 -0.002 0.000 1.399 66 Q HN 0.740 nan 8.270 nan 0.000 0.551 67 R N 0.880 121.375 120.500 -0.008 0.000 2.081 67 R HA -0.116 4.224 4.340 0.001 0.000 0.235 67 R C 1.829 178.114 176.300 -0.026 0.000 1.131 67 R CA 1.214 57.306 56.100 -0.014 0.000 0.960 67 R CB 0.090 30.389 30.300 -0.002 0.000 0.856 67 R HN 0.403 nan 8.270 nan 0.000 0.436 68 R N 0.504 120.990 120.500 -0.024 0.000 2.096 68 R HA -0.050 4.290 4.340 0.001 0.000 0.235 68 R C 2.381 178.655 176.300 -0.044 0.000 1.127 68 R CA 1.267 57.348 56.100 -0.033 0.000 0.968 68 R CB -0.407 29.875 30.300 -0.030 0.000 0.861 68 R HN 0.220 nan 8.270 nan 0.000 0.440 69 A N 1.521 124.315 122.820 -0.043 0.000 1.902 69 A HA -0.168 4.153 4.320 0.001 0.000 0.217 69 A C 2.118 179.643 177.584 -0.099 0.000 1.181 69 A CA 1.123 53.128 52.037 -0.053 0.000 0.623 69 A CB -0.433 18.544 19.000 -0.037 0.000 0.818 69 A HN 0.229 nan 8.150 nan 0.000 0.443 70 L N -0.198 120.952 121.223 -0.122 0.000 2.027 70 L HA -0.096 4.244 4.340 0.001 0.000 0.206 70 L C 2.422 179.177 176.870 -0.193 0.000 1.074 70 L CA 1.863 56.561 54.840 -0.237 0.000 0.745 70 L CB -0.621 41.326 42.059 -0.186 0.000 0.898 70 L HN 0.329 nan 8.230 nan 0.000 0.433 71 R N -0.484 119.964 120.500 -0.087 0.000 2.091 71 R HA -0.196 4.144 4.340 0.001 0.000 0.238 71 R C 2.229 178.536 176.300 0.011 0.000 1.136 71 R CA 1.442 57.529 56.100 -0.021 0.000 0.959 71 R CB -0.551 29.750 30.300 0.002 0.000 0.856 71 R HN 0.482 nan 8.270 nan 0.000 0.437 72 E N 0.832 121.017 120.200 -0.024 0.000 2.153 72 E HA -0.188 4.162 4.350 0.001 0.000 0.194 72 E C 1.657 178.278 176.600 0.036 0.000 0.988 72 E CA 1.122 57.524 56.400 0.004 0.000 0.811 72 E CB 0.137 29.822 29.700 -0.026 0.000 0.746 72 E HN 0.148 nan 8.360 nan 0.000 0.466 73 R N 0.307 120.782 120.500 -0.041 0.000 2.236 73 R HA 0.012 4.352 4.340 0.001 0.000 0.208 73 R C 2.294 178.621 176.300 0.045 0.000 1.036 73 R CA 0.700 56.788 56.100 -0.019 0.000 1.001 73 R CB -0.203 30.008 30.300 -0.149 0.000 0.896 73 R HN 0.442 nan 8.270 nan 0.000 0.464 74 I N -4.493 116.094 120.570 0.028 0.000 4.187 74 I HA 0.158 4.328 4.170 0.001 0.000 0.326 74 I C 1.894 178.070 176.117 0.098 0.000 1.302 74 I CA -0.081 61.271 61.300 0.086 0.000 1.196 74 I CB -0.317 37.722 38.000 0.066 0.000 1.095 74 I HN -0.212 nan 8.210 nan 0.000 0.411 75 F N 3.431 123.383 119.950 0.003 0.000 2.065 75 F HA -0.184 4.344 4.527 0.002 0.000 0.298 75 F C 2.130 177.941 175.800 0.018 0.000 1.112 75 F CA 2.307 60.312 58.000 0.008 0.000 1.212 75 F CB 0.158 39.158 39.000 0.000 0.000 0.975 75 F HN 0.136 nan 8.300 nan 0.000 0.476 76 A N -0.688 122.146 122.820 0.023 0.000 2.545 76 A HA 0.229 4.549 4.320 0.001 0.000 0.277 76 A C -0.010 177.557 177.584 -0.028 0.000 1.301 76 A CA -0.193 51.793 52.037 -0.084 0.000 0.935 76 A CB -0.544 18.513 19.000 0.097 0.000 1.093 76 A HN 0.365 nan 8.150 nan 0.000 0.519 77 N N 0.426 119.126 118.700 -0.001 0.000 2.617 77 N HA 0.294 5.034 4.740 0.001 0.000 0.263 77 N C -2.599 172.936 175.510 0.042 0.000 1.074 77 N CA -1.638 51.434 53.050 0.037 0.000 0.841 77 N CB 1.815 40.356 38.487 0.091 0.000 1.221 77 N HN -0.147 nan 8.380 nan 0.000 0.529 78 P HA -0.108 nan 4.420 nan 0.000 0.216 78 P C 1.207 178.544 177.300 0.062 0.000 1.153 78 P CA 1.866 64.977 63.100 0.018 0.000 0.858 78 P CB 0.380 32.080 31.700 -0.001 0.000 0.789 79 E N 0.493 120.737 120.200 0.073 0.000 2.110 79 E HA -0.238 4.112 4.350 0.001 0.000 0.193 79 E C 1.898 178.603 176.600 0.175 0.000 0.988 79 E CA 1.226 57.688 56.400 0.103 0.000 0.804 79 E CB -1.297 28.452 29.700 0.081 0.000 0.745 79 E HN 0.343 nan 8.360 nan 0.000 0.458 80 E N -0.259 120.062 120.200 0.201 0.000 2.158 80 E HA -0.078 4.273 4.350 0.001 0.000 0.191 80 E C 2.072 178.893 176.600 0.368 0.000 0.982 80 E CA 1.196 57.800 56.400 0.340 0.000 0.823 80 E CB -0.082 29.878 29.700 0.434 0.000 0.766 80 E HN 0.581 nan 8.360 nan 0.000 0.468 81 K N 0.965 121.498 120.400 0.220 0.000 2.026 81 K HA -0.112 4.208 4.320 0.001 0.000 0.208 81 K C 1.799 178.488 176.600 0.148 0.000 1.048 81 K CA 1.241 57.623 56.287 0.159 0.000 0.929 81 K CB 0.123 32.667 32.500 0.074 0.000 0.713 81 K HN -0.047 nan 8.250 nan 0.000 0.439 82 N N -0.115 118.664 118.700 0.131 0.000 2.188 82 N HA -0.183 4.558 4.740 0.001 0.000 0.184 82 N C 1.347 176.924 175.510 0.111 0.000 1.018 82 N CA 1.187 54.290 53.050 0.089 0.000 0.858 82 N CB -0.378 38.150 38.487 0.068 0.000 0.989 82 N HN 0.375 nan 8.380 nan 0.000 0.426 83 W N 1.561 122.862 121.300 0.002 0.000 2.355 83 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 83 W C 2.131 178.619 176.519 -0.052 0.000 1.206 83 W CA 0.763 58.069 57.345 -0.065 0.000 1.284 83 W CB -0.484 28.869 29.460 -0.178 0.000 1.145 83 W HN 0.030 nan 8.180 nan 0.000 0.502 84 L N 1.559 122.993 121.223 0.352 0.000 2.046 84 L HA -0.203 4.138 4.340 0.001 0.000 0.208 84 L C 2.123 178.980 176.870 -0.023 0.000 1.077 84 L CA 2.702 57.666 54.840 0.206 0.000 0.747 84 L CB -1.396 40.885 42.059 0.370 0.000 0.896 84 L HN 0.201 nan 8.230 nan 0.000 0.432 85 N N -0.494 118.209 118.700 0.004 0.000 2.120 85 N HA -0.169 4.571 4.740 0.001 0.000 0.188 85 N C 1.832 177.302 175.510 -0.067 0.000 1.024 85 N CA 1.443 54.481 53.050 -0.019 0.000 0.852 85 N CB -0.216 38.257 38.487 -0.023 0.000 1.003 85 N HN 0.442 nan 8.380 nan 0.000 0.424 86 A N 0.171 122.903 122.820 -0.147 0.000 1.972 86 A HA -0.084 4.236 4.320 0.001 0.000 0.219 86 A C 2.135 179.566 177.584 -0.254 0.000 1.169 86 A CA 1.267 53.193 52.037 -0.186 0.000 0.635 86 A CB -0.780 18.078 19.000 -0.238 0.000 0.810 86 A HN 0.446 nan 8.150 nan 0.000 0.446 87 L N -0.577 120.396 121.223 -0.417 0.000 2.044 87 L HA 0.016 4.357 4.340 0.001 0.000 0.205 87 L C 2.184 178.941 176.870 -0.189 0.000 1.075 87 L CA 1.651 56.244 54.840 -0.412 0.000 0.747 87 L CB -0.315 41.335 42.059 -0.682 0.000 0.903 87 L HN 0.362 nan 8.230 nan 0.000 0.435 88 L N -1.423 119.732 121.223 -0.114 0.000 2.209 88 L HA -0.103 4.237 4.340 0.001 0.000 0.207 88 L C 2.569 179.443 176.870 0.007 0.000 1.094 88 L CA 0.919 55.739 54.840 -0.034 0.000 0.790 88 L CB -0.877 41.186 42.059 0.006 0.000 0.932 88 L HN 0.404 nan 8.230 nan 0.000 0.447 89 H N 1.522 120.553 119.070 -0.065 0.000 2.265 89 H HA -0.135 4.421 4.556 0.001 0.000 0.295 89 H C -0.631 174.674 175.328 -0.038 0.000 1.084 89 H CA 2.389 58.412 56.048 -0.041 0.000 1.261 89 H CB -1.080 28.656 29.762 -0.044 0.000 1.360 89 H HN 0.084 nan 8.280 nan 0.000 0.487 90 P HA -0.138 nan 4.420 nan 0.000 0.218 90 P C 1.617 178.822 177.300 -0.158 0.000 1.149 90 P CA 1.413 64.396 63.100 -0.196 0.000 0.817 90 P CB -0.022 31.621 31.700 -0.095 0.000 0.785 91 L N -1.077 120.080 121.223 -0.109 0.000 2.056 91 L HA -0.103 4.237 4.340 0.001 0.000 0.207 91 L C 2.827 179.651 176.870 -0.077 0.000 1.078 91 L CA 1.203 55.994 54.840 -0.082 0.000 0.749 91 L CB -0.857 41.168 42.059 -0.056 0.000 0.901 91 L HN -0.162 nan 8.230 nan 0.000 0.433 92 I N -0.543 119.982 120.570 -0.075 0.000 2.226 92 I HA -0.296 3.875 4.170 0.001 0.000 0.245 92 I C 2.679 178.749 176.117 -0.079 0.000 1.100 92 I CA 1.248 62.522 61.300 -0.044 0.000 1.374 92 I CB -0.230 37.770 38.000 0.000 0.000 1.057 92 I HN 0.341 nan 8.210 nan 0.000 0.413 93 Q N 0.094 119.787 119.800 -0.179 0.000 2.061 93 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 93 Q C 2.294 178.216 176.000 -0.130 0.000 0.984 93 Q CA 1.297 56.987 55.803 -0.187 0.000 0.846 93 Q CB -0.155 28.414 28.738 -0.282 0.000 0.902 93 Q HN 0.476 nan 8.270 nan 0.000 0.421 94 Q N 0.370 120.102 119.800 -0.113 0.000 2.119 94 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 94 Q C 1.863 177.839 176.000 -0.040 0.000 0.972 94 Q CA 1.196 56.953 55.803 -0.077 0.000 0.847 94 Q CB -0.116 28.574 28.738 -0.080 0.000 0.903 94 Q HN 0.295 nan 8.270 nan 0.000 0.433 95 E N 0.177 120.356 120.200 -0.036 0.000 2.107 95 E HA -0.083 4.268 4.350 0.001 0.000 0.191 95 E C 1.761 178.375 176.600 0.024 0.000 0.982 95 E CA 1.457 57.864 56.400 0.012 0.000 0.809 95 E CB -0.118 29.584 29.700 0.003 0.000 0.756 95 E HN 0.234 nan 8.360 nan 0.000 0.459 96 T N 0.726 115.261 114.554 -0.032 0.000 2.674 96 T HA -0.183 4.167 4.350 0.001 0.000 0.265 96 T C 1.787 176.393 174.700 -0.157 0.000 1.039 96 T CA 1.672 63.711 62.100 -0.101 0.000 1.150 96 T CB -0.276 68.501 68.868 -0.151 0.000 0.864 96 T HN 0.278 nan 8.240 nan 0.000 0.427 97 Q N -0.296 119.418 119.800 -0.142 0.000 2.096 97 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 97 Q C 2.213 178.178 176.000 -0.060 0.000 0.982 97 Q CA 1.790 57.514 55.803 -0.131 0.000 0.850 97 Q CB -0.277 28.398 28.738 -0.104 0.000 0.901 97 Q HN 0.656 nan 8.270 nan 0.000 0.422 98 H N 0.744 119.757 119.070 -0.095 0.000 2.319 98 H HA -0.133 4.424 4.556 0.000 0.000 0.299 98 H C 1.907 177.198 175.328 -0.062 0.000 1.092 98 H CA 1.992 58.000 56.048 -0.067 0.000 1.302 98 H CB 0.163 29.893 29.762 -0.053 0.000 1.373 98 H HN 0.217 nan 8.280 nan 0.000 0.497 99 Q N -0.441 119.306 119.800 -0.088 0.000 2.172 99 Q HA -0.065 4.275 4.340 0.001 0.000 0.200 99 Q C 2.508 178.422 176.000 -0.144 0.000 0.964 99 Q CA 1.363 57.088 55.803 -0.131 0.000 0.855 99 Q CB 0.152 28.869 28.738 -0.036 0.000 0.918 99 Q HN 0.566 nan 8.270 nan 0.000 0.444 100 I N 0.235 120.715 120.570 -0.149 0.000 2.315 100 I HA -0.294 3.877 4.170 0.001 0.000 0.248 100 I C 2.477 178.523 176.117 -0.120 0.000 1.117 100 I CA 0.944 62.156 61.300 -0.146 0.000 1.404 100 I CB -0.169 37.711 38.000 -0.200 0.000 1.071 100 I HN 0.100 nan 8.210 nan 0.000 0.419 101 Q N -0.159 119.561 119.800 -0.134 0.000 2.119 101 Q HA -0.201 4.140 4.340 0.001 0.000 0.201 101 Q C 2.028 177.950 176.000 -0.130 0.000 0.972 101 Q CA 1.251 56.986 55.803 -0.113 0.000 0.847 101 Q CB -0.398 28.274 28.738 -0.110 0.000 0.903 101 Q HN 0.668 nan 8.270 nan 0.000 0.433 102 Q N -0.724 118.959 119.800 -0.195 0.000 2.425 102 Q HA 0.335 4.675 4.340 0.001 0.000 0.204 102 Q C 0.700 176.637 176.000 -0.105 0.000 0.933 102 Q CA 0.177 55.878 55.803 -0.169 0.000 0.939 102 Q CB 0.195 28.776 28.738 -0.261 0.000 1.044 102 Q HN 0.496 nan 8.270 nan 0.000 0.513 103 A N 1.122 123.888 122.820 -0.090 0.000 2.448 103 A HA 0.107 4.428 4.320 0.001 0.000 0.239 103 A C 1.191 178.750 177.584 -0.042 0.000 1.080 103 A CA 0.537 52.538 52.037 -0.060 0.000 0.779 103 A CB 0.283 19.249 19.000 -0.058 0.000 1.026 103 A HN 0.326 nan 8.150 nan 0.000 0.499 104 T N -1.713 112.821 114.554 -0.032 0.000 3.001 104 T HA 0.194 4.545 4.350 0.001 0.000 0.251 104 T C 0.757 175.448 174.700 -0.015 0.000 1.040 104 T CA 0.502 62.591 62.100 -0.019 0.000 0.985 104 T CB -0.625 68.234 68.868 -0.014 0.000 1.011 104 T HN 0.984 nan 8.240 nan 0.000 0.509 105 S N 2.358 118.036 115.700 -0.036 0.000 2.592 105 S HA 0.359 4.829 4.470 0.001 0.000 0.271 105 S C -1.743 172.840 174.600 -0.029 0.000 1.326 105 S CA -1.142 57.022 58.200 -0.060 0.000 1.024 105 S CB 1.099 64.212 63.200 -0.146 0.000 0.921 105 S HN -0.002 nan 8.310 nan 0.000 0.527 106 P HA 0.043 nan 4.420 nan 0.000 0.218 106 P C -0.122 177.292 177.300 0.191 0.000 1.149 106 P CA 1.181 64.347 63.100 0.110 0.000 0.817 106 P CB -0.289 31.493 31.700 0.138 0.000 0.785 107 Y N -1.814 118.538 120.300 0.086 0.000 2.576 107 Y HA 0.627 5.178 4.550 0.001 0.000 0.346 107 Y C -0.656 175.272 175.900 0.047 0.000 1.018 107 Y CA -2.198 55.949 58.100 0.078 0.000 1.050 107 Y CB 0.955 39.486 38.460 0.117 0.000 1.280 107 Y HN -0.238 nan 8.280 nan 0.000 0.474 108 V N 1.203 121.176 119.914 0.099 0.000 2.815 108 V HA 0.707 4.827 4.120 0.001 0.000 0.314 108 V C -1.250 174.899 176.094 0.091 0.000 1.064 108 V CA -1.092 61.210 62.300 0.003 0.000 0.952 108 V CB 1.724 33.532 31.823 -0.024 0.000 1.020 108 V HN 0.897 nan 8.190 nan 0.000 0.439 109 L N 4.081 125.331 121.223 0.045 0.000 2.276 109 L HA 0.591 4.931 4.340 0.001 0.000 0.286 109 L C -1.100 175.842 176.870 0.120 0.000 1.024 109 L CA -0.208 54.645 54.840 0.022 0.000 0.826 109 L CB 1.085 43.092 42.059 -0.087 0.000 1.211 109 L HN 0.939 nan 8.230 nan 0.000 0.422 110 W N 7.057 128.301 121.300 -0.094 0.000 2.283 110 W HA 0.514 5.174 4.660 0.000 0.000 0.317 110 W C -1.173 175.314 176.519 -0.054 0.000 1.042 110 W CA -1.159 56.146 57.345 -0.068 0.000 1.348 110 W CB 0.975 30.387 29.460 -0.080 0.000 1.216 110 W HN 0.228 nan 8.180 nan 0.000 0.404 111 V N 7.927 127.828 119.914 -0.021 0.000 2.408 111 V HA 0.244 4.364 4.120 0.001 0.000 0.267 111 V C -0.165 175.743 176.094 -0.311 0.000 1.047 111 V CA -0.623 61.590 62.300 -0.145 0.000 0.937 111 V CB 0.682 32.487 31.823 -0.031 0.000 0.999 111 V HN 0.237 nan 8.190 nan 0.000 0.472 112 V N 7.581 127.246 119.914 -0.416 0.000 2.385 112 V HA 0.246 4.366 4.120 0.001 0.000 0.277 112 V C -1.707 174.234 176.094 -0.256 0.000 1.012 112 V CA -1.185 60.838 62.300 -0.461 0.000 0.832 112 V CB 1.457 32.771 31.823 -0.847 0.000 1.028 112 V HN 0.611 nan 8.190 nan 0.000 0.436 113 P HA -0.116 nan 4.420 nan 0.000 0.216 113 P C 1.067 178.314 177.300 -0.089 0.000 1.154 113 P CA 1.382 64.426 63.100 -0.093 0.000 0.865 113 P CB 0.256 31.922 31.700 -0.057 0.000 0.789 114 L N -1.511 119.652 121.223 -0.100 0.000 2.851 114 L HA 0.121 4.461 4.340 0.001 0.000 0.237 114 L C 1.732 178.547 176.870 -0.093 0.000 1.257 114 L CA -0.311 54.484 54.840 -0.075 0.000 1.061 114 L CB -0.518 41.508 42.059 -0.055 0.000 1.372 114 L HN -0.043 nan 8.230 nan 0.000 0.493 115 L N -0.223 120.924 121.223 -0.126 0.000 2.012 115 L HA -0.210 4.131 4.340 0.001 0.000 0.210 115 L C 2.269 179.157 176.870 0.030 0.000 1.073 115 L CA 1.927 56.697 54.840 -0.117 0.000 0.748 115 L CB -0.106 41.877 42.059 -0.126 0.000 0.891 115 L HN 0.107 nan 8.230 nan 0.000 0.431 116 V N -0.815 119.151 119.914 0.087 0.000 2.323 116 V HA -0.205 3.915 4.120 0.001 0.000 0.244 116 V C 2.431 178.595 176.094 0.117 0.000 1.041 116 V CA 1.626 64.046 62.300 0.201 0.000 1.025 116 V CB -0.576 31.309 31.823 0.104 0.000 0.656 116 V HN 0.415 nan 8.190 nan 0.000 0.451 117 E N 0.873 121.093 120.200 0.034 0.000 2.118 117 E HA -0.167 4.183 4.350 0.001 0.000 0.195 117 E C 1.568 178.155 176.600 -0.021 0.000 0.992 117 E CA 1.337 57.741 56.400 0.006 0.000 0.804 117 E CB -0.241 29.452 29.700 -0.011 0.000 0.741 117 E HN 0.507 nan 8.360 nan 0.000 0.458 118 N N -0.587 118.083 118.700 -0.051 0.000 2.235 118 N HA 0.108 4.849 4.740 0.001 0.000 0.209 118 N C -0.661 174.758 175.510 -0.153 0.000 1.122 118 N CA 0.178 53.179 53.050 -0.081 0.000 0.845 118 N CB 0.879 39.328 38.487 -0.063 0.000 1.004 118 N HN -0.141 nan 8.380 nan 0.000 0.499 119 S N 0.038 115.597 115.700 -0.236 0.000 3.587 119 S HA -0.159 4.311 4.470 0.001 0.000 0.337 119 S C 1.018 175.186 174.600 -0.721 0.000 1.119 119 S CA 0.211 58.021 58.200 -0.650 0.000 0.976 119 S CB -1.819 61.140 63.200 -0.403 0.000 0.922 119 S HN 0.411 nan 8.310 nan 0.000 0.503 120 L N -0.088 120.893 121.223 -0.403 0.000 2.552 120 L HA -0.050 4.291 4.340 0.001 0.000 0.227 120 L C 2.071 178.886 176.870 -0.092 0.000 1.146 120 L CA 1.020 55.760 54.840 -0.167 0.000 0.858 120 L CB -0.464 41.539 42.059 -0.094 0.000 0.969 120 L HN 0.758 nan 8.230 nan 0.000 0.451 121 Y N -1.042 119.261 120.300 0.004 0.000 2.497 121 Y HA -0.108 4.442 4.550 0.001 0.000 0.292 121 Y C 2.001 177.927 175.900 0.043 0.000 1.137 121 Y CA 0.189 58.295 58.100 0.011 0.000 1.285 121 Y CB -1.038 37.407 38.460 -0.025 0.000 0.991 121 Y HN 0.008 nan 8.280 nan 0.000 0.556 122 K N 0.461 120.813 120.400 -0.081 0.000 2.362 122 K HA -0.048 4.273 4.320 0.001 0.000 0.200 122 K C 1.085 177.715 176.600 0.050 0.000 1.046 122 K CA 0.841 57.142 56.287 0.023 0.000 0.952 122 K CB 0.023 32.485 32.500 -0.063 0.000 0.753 122 K HN 0.140 nan 8.250 nan 0.000 0.466 123 K N 0.007 120.464 120.400 0.095 0.000 2.372 123 K HA 0.231 4.551 4.320 0.001 0.000 0.200 123 K C -0.051 176.596 176.600 0.078 0.000 1.022 123 K CA 0.002 56.335 56.287 0.076 0.000 1.125 123 K CB 1.081 33.633 32.500 0.088 0.000 0.855 123 K HN 0.041 nan 8.250 nan 0.000 0.524 124 A N 0.535 123.431 122.820 0.126 0.000 2.337 124 A HA 0.465 4.785 4.320 0.001 0.000 0.331 124 A C 0.274 177.786 177.584 -0.119 0.000 1.137 124 A CA -0.635 51.428 52.037 0.042 0.000 0.807 124 A CB 0.681 19.757 19.000 0.126 0.000 1.250 124 A HN 0.155 nan 8.150 nan 0.000 0.468 125 N N -0.491 118.002 118.700 -0.345 0.000 2.415 125 N HA 0.143 4.883 4.740 0.001 0.000 0.176 125 N C 0.381 175.670 175.510 -0.369 0.000 1.042 125 N CA 0.638 53.408 53.050 -0.467 0.000 0.902 125 N CB 0.214 38.035 38.487 -1.109 0.000 0.986 125 N HN 0.644 nan 8.380 nan 0.000 0.447 126 R N -0.163 120.127 120.500 -0.350 0.000 2.643 126 R HA 0.477 4.817 4.340 0.001 0.000 0.269 126 R C -2.244 173.957 176.300 -0.164 0.000 1.037 126 R CA -0.529 55.441 56.100 -0.217 0.000 0.894 126 R CB 1.422 31.550 30.300 -0.286 0.000 1.238 126 R HN -0.231 nan 8.270 nan 0.000 0.459 127 V N 4.452 124.317 119.914 -0.082 0.000 2.487 127 V HA 0.510 4.630 4.120 0.001 0.000 0.298 127 V C -1.156 174.927 176.094 -0.017 0.000 1.028 127 V CA -0.812 61.455 62.300 -0.055 0.000 0.860 127 V CB 1.577 33.376 31.823 -0.039 0.000 0.991 127 V HN 0.650 nan 8.190 nan 0.000 0.427 128 L N 6.660 127.877 121.223 -0.009 0.000 2.313 128 L HA 0.731 5.072 4.340 0.001 0.000 0.283 128 L C -0.599 176.291 176.870 0.033 0.000 1.013 128 L CA 0.027 54.904 54.840 0.061 0.000 0.816 128 L CB 1.747 43.876 42.059 0.118 0.000 1.236 128 L HN 0.424 nan 8.230 nan 0.000 0.419 129 V N 5.778 125.717 119.914 0.041 0.000 2.435 129 V HA 0.388 4.509 4.120 0.001 0.000 0.290 129 V C -0.266 175.856 176.094 0.046 0.000 1.030 129 V CA -0.720 61.596 62.300 0.025 0.000 0.881 129 V CB 1.855 33.682 31.823 0.007 0.000 0.983 129 V HN 0.593 nan 8.190 nan 0.000 0.445 130 V N 4.955 124.895 119.914 0.044 0.000 2.408 130 V HA 0.438 4.558 4.120 0.001 0.000 0.267 130 V C -0.447 175.666 176.094 0.031 0.000 1.047 130 V CA 0.096 62.427 62.300 0.052 0.000 0.937 130 V CB 1.377 33.237 31.823 0.062 0.000 0.999 130 V HN 1.036 nan 8.190 nan 0.000 0.472 131 D N 4.680 125.098 120.400 0.030 0.000 2.362 131 D HA 0.692 5.333 4.640 0.001 0.000 0.247 131 D C -0.579 175.732 176.300 0.017 0.000 1.050 131 D CA -0.170 53.841 54.000 0.019 0.000 0.839 131 D CB 2.162 42.972 40.800 0.017 0.000 1.283 131 D HN 0.639 nan 8.370 nan 0.000 0.477 132 V N 0.365 120.287 119.914 0.013 0.000 3.181 132 V HA 0.765 4.885 4.120 0.001 0.000 0.308 132 V C -0.058 176.041 176.094 0.008 0.000 1.214 132 V CA -0.844 61.463 62.300 0.011 0.000 1.053 132 V CB 1.079 32.909 31.823 0.012 0.000 1.069 132 V HN 0.668 nan 8.190 nan 0.000 0.441 133 S N 0.206 115.910 115.700 0.007 0.000 2.614 133 S HA 0.459 4.929 4.470 0.001 0.000 0.265 133 S C -1.831 172.773 174.600 0.006 0.000 1.303 133 S CA -0.542 57.661 58.200 0.006 0.000 1.000 133 S CB 0.789 63.993 63.200 0.005 0.000 0.935 133 S HN 0.707 nan 8.310 nan 0.000 0.551 134 P HA -0.086 nan 4.420 nan 0.000 0.218 134 P C 1.435 178.739 177.300 0.007 0.000 1.148 134 P CA 1.147 64.249 63.100 0.005 0.000 0.822 134 P CB 0.052 31.754 31.700 0.003 0.000 0.784 135 E N -0.665 119.538 120.200 0.006 0.000 2.058 135 E HA -0.159 4.192 4.350 0.001 0.000 0.194 135 E C 1.812 178.417 176.600 0.009 0.000 0.997 135 E CA 1.961 58.366 56.400 0.008 0.000 0.801 135 E CB -1.254 28.450 29.700 0.007 0.000 0.746 135 E HN 0.083 nan 8.360 nan 0.000 0.450 136 T N 0.695 115.254 114.554 0.009 0.000 2.746 136 T HA -0.164 4.186 4.350 0.001 0.000 0.267 136 T C 1.748 176.455 174.700 0.012 0.000 1.039 136 T CA 1.484 63.590 62.100 0.010 0.000 1.142 136 T CB -0.220 68.653 68.868 0.010 0.000 0.866 136 T HN 0.294 nan 8.240 nan 0.000 0.444 137 Q N 0.391 120.198 119.800 0.011 0.000 2.061 137 Q HA -0.047 4.294 4.340 0.001 0.000 0.204 137 Q C 2.419 178.429 176.000 0.016 0.000 0.984 137 Q CA 1.224 57.034 55.803 0.013 0.000 0.846 137 Q CB -0.439 28.304 28.738 0.010 0.000 0.902 137 Q HN 0.481 nan 8.270 nan 0.000 0.421 138 L N 0.605 121.837 121.223 0.016 0.000 1.994 138 L HA -0.212 4.128 4.340 0.001 0.000 0.208 138 L C 2.384 179.267 176.870 0.021 0.000 1.071 138 L CA 1.349 56.201 54.840 0.020 0.000 0.745 138 L CB -0.445 41.624 42.059 0.018 0.000 0.892 138 L HN 0.133 nan 8.230 nan 0.000 0.431 139 K N 0.017 120.427 120.400 0.016 0.000 2.009 139 K HA -0.175 4.145 4.320 0.001 0.000 0.210 139 K C 2.269 178.878 176.600 0.015 0.000 1.049 139 K CA 1.441 57.737 56.287 0.014 0.000 0.929 139 K CB -0.229 32.278 32.500 0.011 0.000 0.714 139 K HN 0.258 nan 8.250 nan 0.000 0.440 140 R N 0.246 120.755 120.500 0.015 0.000 2.096 140 R HA -0.076 4.264 4.340 0.001 0.000 0.235 140 R C 2.364 178.675 176.300 0.018 0.000 1.127 140 R CA 1.641 57.750 56.100 0.015 0.000 0.968 140 R CB -0.401 29.908 30.300 0.015 0.000 0.861 140 R HN 0.218 nan 8.270 nan 0.000 0.440 141 T N 1.089 115.657 114.554 0.024 0.000 2.857 141 T HA -0.057 4.294 4.350 0.001 0.000 0.266 141 T C 1.855 176.575 174.700 0.033 0.000 1.048 141 T CA 1.065 63.185 62.100 0.033 0.000 1.139 141 T CB -0.043 68.851 68.868 0.043 0.000 0.874 141 T HN 0.153 nan 8.240 nan 0.000 0.455 142 M N 0.858 120.477 119.600 0.031 0.000 2.149 142 M HA -0.163 4.317 4.480 0.001 0.000 0.261 142 M C 2.556 178.862 176.300 0.010 0.000 1.064 142 M CA 1.535 56.849 55.300 0.023 0.000 1.102 142 M CB -0.302 32.311 32.600 0.021 0.000 1.369 142 M HN 0.140 nan 8.290 nan 0.000 0.408 143 Q N 0.712 120.518 119.800 0.010 0.000 2.046 143 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 143 Q C 1.880 177.882 176.000 0.003 0.000 0.975 143 Q CA 1.790 57.596 55.803 0.005 0.000 0.836 143 Q CB -0.049 28.693 28.738 0.007 0.000 0.896 143 Q HN 0.392 nan 8.270 nan 0.000 0.428 144 R N -0.078 120.426 120.500 0.007 0.000 2.075 144 R HA -0.077 4.264 4.340 0.001 0.000 0.232 144 R C 1.007 177.307 176.300 0.001 0.000 1.126 144 R CA 1.455 57.559 56.100 0.006 0.000 0.963 144 R CB -0.095 30.212 30.300 0.011 0.000 0.858 144 R HN 0.330 nan 8.270 nan 0.000 0.435 145 D N -0.310 120.090 120.400 0.000 0.000 2.379 145 D HA -0.017 4.624 4.640 0.001 0.000 0.208 145 D C -0.281 175.999 176.300 -0.033 0.000 1.065 145 D CA 0.167 54.159 54.000 -0.014 0.000 0.848 145 D CB -0.001 40.796 40.800 -0.006 0.000 0.949 145 D HN 0.015 nan 8.370 nan 0.000 0.509 146 D N 0.699 121.084 120.400 -0.025 0.000 2.737 146 D HA -0.165 4.476 4.640 0.001 0.000 0.238 146 D C -0.386 175.879 176.300 -0.059 0.000 1.157 146 D CA 0.349 54.330 54.000 -0.032 0.000 0.694 146 D CB -1.038 39.743 40.800 -0.031 0.000 1.021 146 D HN 0.149 nan 8.370 nan 0.000 0.420 147 V N -1.960 117.920 119.914 -0.056 0.000 3.103 147 V HA 0.892 5.013 4.120 0.001 0.000 0.318 147 V C 1.098 177.179 176.094 -0.022 0.000 1.114 147 V CA -0.149 62.090 62.300 -0.101 0.000 1.020 147 V CB 1.662 33.374 31.823 -0.185 0.000 1.085 147 V HN 0.352 nan 8.190 nan 0.000 0.446 148 T N -0.903 113.651 114.554 -0.000 0.000 2.788 148 T HA 0.321 4.671 4.350 0.001 0.000 0.287 148 T C 1.002 175.749 174.700 0.078 0.000 1.007 148 T CA 0.313 62.436 62.100 0.040 0.000 1.005 148 T CB 1.040 69.936 68.868 0.046 0.000 1.012 148 T HN 0.926 nan 8.240 nan 0.000 0.530 149 R N 0.315 120.846 120.500 0.052 0.000 2.081 149 R HA -0.134 4.206 4.340 0.001 0.000 0.235 149 R C 2.049 178.382 176.300 0.054 0.000 1.131 149 R CA 1.831 57.959 56.100 0.047 0.000 0.960 149 R CB -0.379 29.938 30.300 0.029 0.000 0.856 149 R HN 0.798 nan 8.270 nan 0.000 0.436 150 E N -0.628 119.606 120.200 0.057 0.000 2.153 150 E HA -0.209 4.141 4.350 0.001 0.000 0.194 150 E C 1.803 178.438 176.600 0.059 0.000 0.988 150 E CA 1.252 57.681 56.400 0.048 0.000 0.811 150 E CB -0.336 29.391 29.700 0.045 0.000 0.746 150 E HN 0.445 nan 8.360 nan 0.000 0.466 151 H N 0.016 119.090 119.070 0.006 0.000 2.353 151 H HA -0.060 4.497 4.556 0.001 0.000 0.300 151 H C 1.779 177.112 175.328 0.008 0.000 1.090 151 H CA 1.631 57.683 56.048 0.007 0.000 1.327 151 H CB 0.229 29.994 29.762 0.004 0.000 1.383 151 H HN 0.070 nan 8.280 nan 0.000 0.508 152 V N 1.092 121.051 119.914 0.075 0.000 2.453 152 V HA -0.157 3.964 4.120 0.001 0.000 0.247 152 V C 2.205 178.286 176.094 -0.022 0.000 1.048 152 V CA 1.601 63.913 62.300 0.020 0.000 1.049 152 V CB -0.434 31.425 31.823 0.060 0.000 0.672 152 V HN 0.384 nan 8.190 nan 0.000 0.457 153 E N 0.237 120.431 120.200 -0.010 0.000 2.118 153 E HA -0.297 4.053 4.350 0.001 0.000 0.195 153 E C 2.306 178.883 176.600 -0.038 0.000 0.992 153 E CA 1.490 57.881 56.400 -0.016 0.000 0.804 153 E CB -0.198 29.500 29.700 -0.003 0.000 0.741 153 E HN 0.687 nan 8.360 nan 0.000 0.458 154 Q N 0.235 119.993 119.800 -0.070 0.000 2.124 154 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 154 Q C 2.201 178.149 176.000 -0.087 0.000 0.977 154 Q CA 1.070 56.822 55.803 -0.085 0.000 0.850 154 Q CB -0.080 28.584 28.738 -0.124 0.000 0.901 154 Q HN 0.367 nan 8.270 nan 0.000 0.429 155 I N 0.387 120.892 120.570 -0.109 0.000 2.252 155 I HA -0.256 3.915 4.170 0.001 0.000 0.245 155 I C 2.063 178.156 176.117 -0.040 0.000 1.102 155 I CA 0.904 62.158 61.300 -0.075 0.000 1.385 155 I CB -0.224 37.733 38.000 -0.070 0.000 1.064 155 I HN 0.214 nan 8.210 nan 0.000 0.414 156 L N 0.657 121.861 121.223 -0.032 0.000 2.046 156 L HA -0.199 4.141 4.340 0.001 0.000 0.208 156 L C 2.838 179.698 176.870 -0.018 0.000 1.077 156 L CA 1.436 56.265 54.840 -0.018 0.000 0.747 156 L CB -0.851 41.201 42.059 -0.012 0.000 0.896 156 L HN 0.257 nan 8.230 nan 0.000 0.432 157 A N -0.088 122.719 122.820 -0.022 0.000 2.015 157 A HA -0.049 4.271 4.320 0.001 0.000 0.219 157 A C 2.438 180.011 177.584 -0.017 0.000 1.163 157 A CA 1.531 53.557 52.037 -0.018 0.000 0.646 157 A CB -0.402 18.587 19.000 -0.019 0.000 0.806 157 A HN 0.414 nan 8.150 nan 0.000 0.448 158 A N -1.060 121.747 122.820 -0.022 0.000 2.021 158 A HA 0.126 4.446 4.320 0.001 0.000 0.216 158 A C 1.354 178.930 177.584 -0.014 0.000 1.163 158 A CA 0.243 52.269 52.037 -0.018 0.000 0.676 158 A CB -0.100 18.887 19.000 -0.021 0.000 0.818 158 A HN 0.639 nan 8.150 nan 0.000 0.453 159 Q N -0.661 119.131 119.800 -0.014 0.000 2.249 159 Q HA 0.559 4.900 4.340 0.001 0.000 0.226 159 Q C 0.114 176.110 176.000 -0.007 0.000 0.983 159 Q CA -0.378 55.419 55.803 -0.011 0.000 0.930 159 Q CB 0.889 29.621 28.738 -0.011 0.000 1.193 159 Q HN 0.409 nan 8.270 nan 0.000 0.508 160 A N 1.066 123.883 122.820 -0.004 0.000 2.483 160 A HA 0.178 4.499 4.320 0.001 0.000 0.238 160 A C 0.425 178.007 177.584 -0.003 0.000 1.070 160 A CA -0.077 51.959 52.037 -0.000 0.000 0.770 160 A CB -0.121 18.884 19.000 0.008 0.000 1.008 160 A HN 0.720 nan 8.150 nan 0.000 0.497 161 T N -0.482 114.069 114.554 -0.004 0.000 2.802 161 T HA 0.184 4.534 4.350 0.001 0.000 0.305 161 T C 1.265 175.961 174.700 -0.007 0.000 1.053 161 T CA 0.322 62.419 62.100 -0.005 0.000 1.058 161 T CB 0.503 69.368 68.868 -0.005 0.000 0.988 161 T HN 0.757 nan 8.240 nan 0.000 0.539 162 R N 0.551 121.047 120.500 -0.006 0.000 2.083 162 R HA -0.163 4.178 4.340 0.001 0.000 0.237 162 R C 2.080 178.374 176.300 -0.011 0.000 1.137 162 R CA 2.092 58.188 56.100 -0.007 0.000 0.951 162 R CB -0.410 29.888 30.300 -0.004 0.000 0.851 162 R HN 0.832 nan 8.270 nan 0.000 0.434 163 E N 0.226 120.419 120.200 -0.011 0.000 2.150 163 E HA -0.112 4.239 4.350 0.001 0.000 0.193 163 E C 1.824 178.411 176.600 -0.022 0.000 0.985 163 E CA 1.327 57.719 56.400 -0.014 0.000 0.814 163 E CB -0.177 29.516 29.700 -0.011 0.000 0.752 163 E HN 0.491 nan 8.360 nan 0.000 0.466 164 A N 1.010 123.819 122.820 -0.019 0.000 1.933 164 A HA -0.178 4.142 4.320 0.001 0.000 0.218 164 A C 2.026 179.585 177.584 -0.041 0.000 1.175 164 A CA 1.397 53.419 52.037 -0.025 0.000 0.628 164 A CB -0.288 18.707 19.000 -0.009 0.000 0.814 164 A HN 0.076 nan 8.150 nan 0.000 0.444 165 R N -0.605 119.876 120.500 -0.032 0.000 2.092 165 R HA 0.044 4.385 4.340 0.001 0.000 0.231 165 R C 1.938 178.207 176.300 -0.053 0.000 1.119 165 R CA 1.256 57.331 56.100 -0.041 0.000 0.970 165 R CB -0.446 29.840 30.300 -0.023 0.000 0.864 165 R HN 0.492 nan 8.270 nan 0.000 0.440 166 L N 0.168 121.368 121.223 -0.038 0.000 2.201 166 L HA -0.069 4.271 4.340 0.001 0.000 0.212 166 L C 2.539 179.379 176.870 -0.051 0.000 1.105 166 L CA 0.792 55.611 54.840 -0.034 0.000 0.775 166 L CB -0.471 41.576 42.059 -0.020 0.000 0.913 166 L HN 0.223 nan 8.230 nan 0.000 0.440 167 A N 0.049 122.831 122.820 -0.064 0.000 2.015 167 A HA -0.104 4.216 4.320 0.001 0.000 0.219 167 A C 2.083 179.591 177.584 -0.127 0.000 1.163 167 A CA 1.685 53.675 52.037 -0.078 0.000 0.646 167 A CB -0.500 18.458 19.000 -0.071 0.000 0.806 167 A HN 0.343 nan 8.150 nan 0.000 0.448 168 V N -4.140 115.664 119.914 -0.183 0.000 3.621 168 V HA 0.617 4.738 4.120 0.001 0.000 0.285 168 V C 0.959 176.940 176.094 -0.188 0.000 1.346 168 V CA -0.029 62.095 62.300 -0.293 0.000 1.104 168 V CB -1.020 30.439 31.823 -0.606 0.000 0.913 168 V HN 0.520 nan 8.190 nan 0.000 0.432 169 A N 0.943 123.699 122.820 -0.107 0.000 2.440 169 A HA 0.368 4.689 4.320 0.001 0.000 0.251 169 A C 0.913 178.483 177.584 -0.024 0.000 1.089 169 A CA 0.250 52.256 52.037 -0.052 0.000 0.779 169 A CB 0.162 19.149 19.000 -0.021 0.000 1.022 169 A HN 0.431 nan 8.150 nan 0.000 0.492 170 D N 0.406 120.808 120.400 0.003 0.000 2.262 170 D HA 0.034 4.674 4.640 0.001 0.000 0.212 170 D C -0.397 175.948 176.300 0.075 0.000 0.964 170 D CA 1.081 55.103 54.000 0.038 0.000 0.875 170 D CB 0.316 41.145 40.800 0.050 0.000 0.996 170 D HN 0.617 nan 8.370 nan 0.000 0.497 171 D N 0.254 120.710 120.400 0.094 0.000 2.671 171 D HA 0.366 5.006 4.640 0.001 0.000 0.232 171 D C -0.581 175.773 176.300 0.090 0.000 1.114 171 D CA -0.494 53.576 54.000 0.117 0.000 0.858 171 D CB 3.394 44.317 40.800 0.205 0.000 1.544 171 D HN -0.275 nan 8.370 nan 0.000 0.471 172 V N 1.855 121.813 119.914 0.074 0.000 2.540 172 V HA 0.474 4.594 4.120 0.001 0.000 0.302 172 V C -0.188 175.945 176.094 0.066 0.000 1.035 172 V CA -0.854 61.482 62.300 0.060 0.000 0.873 172 V CB 2.319 34.163 31.823 0.035 0.000 0.992 172 V HN 0.482 nan 8.190 nan 0.000 0.428 173 I N 3.498 124.112 120.570 0.073 0.000 2.389 173 I HA 0.448 4.618 4.170 0.001 0.000 0.288 173 I C -0.347 175.800 176.117 0.050 0.000 0.999 173 I CA -0.279 61.063 61.300 0.070 0.000 1.129 173 I CB 1.304 39.367 38.000 0.105 0.000 1.288 173 I HN 0.728 nan 8.210 nan 0.000 0.444 174 D N 5.197 125.617 120.400 0.034 0.000 2.302 174 D HA 0.072 4.712 4.640 0.001 0.000 0.248 174 D C -0.498 175.816 176.300 0.024 0.000 1.094 174 D CA 0.075 54.090 54.000 0.025 0.000 0.897 174 D CB 1.231 42.040 40.800 0.016 0.000 1.200 174 D HN 0.610 nan 8.370 nan 0.000 0.429 175 N N 2.643 121.356 118.700 0.022 0.000 2.536 175 N HA 0.086 4.827 4.740 0.001 0.000 0.286 175 N C -0.080 175.439 175.510 0.015 0.000 1.577 175 N CA -0.362 52.700 53.050 0.021 0.000 0.883 175 N CB 0.055 38.559 38.487 0.028 0.000 1.390 175 N HN 0.303 nan 8.380 nan 0.000 0.491 176 N N -1.005 117.702 118.700 0.012 0.000 2.416 176 N HA 0.033 4.774 4.740 0.001 0.000 0.177 176 N C 0.959 176.473 175.510 0.007 0.000 1.036 176 N CA 0.597 53.653 53.050 0.009 0.000 0.901 176 N CB 0.517 39.008 38.487 0.008 0.000 0.976 176 N HN 0.337 nan 8.380 nan 0.000 0.444 177 G N 0.246 109.050 108.800 0.006 0.000 2.714 177 G HA2 0.543 4.504 3.960 0.001 0.000 0.197 177 G HA3 0.543 4.504 3.960 0.001 0.000 0.197 177 G C -0.400 174.502 174.900 0.003 0.000 1.449 177 G CA -0.091 45.012 45.100 0.004 0.000 1.065 177 G HN 0.207 nan 8.290 nan 0.000 0.575 178 A N 0.244 123.065 122.820 0.001 0.000 2.407 178 A HA 0.512 4.833 4.320 0.001 0.000 0.248 178 A C -0.719 176.865 177.584 0.000 0.000 1.082 178 A CA -0.608 51.429 52.037 0.000 0.000 0.785 178 A CB 0.500 19.498 19.000 -0.002 0.000 1.020 178 A HN 0.365 nan 8.150 nan 0.000 0.489 179 P HA -0.151 nan 4.420 nan 0.000 0.216 179 P C 0.583 177.880 177.300 -0.004 0.000 1.153 179 P CA 1.498 64.599 63.100 0.002 0.000 0.848 179 P CB -0.121 31.582 31.700 0.004 0.000 0.787 180 D N 0.044 120.440 120.400 -0.007 0.000 2.371 180 D HA -0.032 4.609 4.640 0.001 0.000 0.221 180 D C 1.434 177.724 176.300 -0.017 0.000 0.986 180 D CA 0.616 54.608 54.000 -0.013 0.000 0.899 180 D CB -0.634 40.160 40.800 -0.011 0.000 0.902 180 D HN 0.153 nan 8.370 nan 0.000 0.530 181 A N 0.866 123.678 122.820 -0.014 0.000 2.251 181 A HA 0.201 4.521 4.320 0.001 0.000 0.209 181 A C 2.096 179.668 177.584 -0.019 0.000 1.187 181 A CA -0.098 51.930 52.037 -0.015 0.000 0.823 181 A CB -0.694 18.301 19.000 -0.009 0.000 0.846 181 A HN 0.409 nan 8.150 nan 0.000 0.486 182 I N -4.363 116.193 120.570 -0.023 0.000 3.793 182 I HA 0.322 4.492 4.170 0.001 0.000 0.315 182 I C 1.916 177.996 176.117 -0.060 0.000 1.275 182 I CA 0.606 61.889 61.300 -0.029 0.000 1.214 182 I CB -0.142 37.847 38.000 -0.017 0.000 1.018 182 I HN 0.064 nan 8.210 nan 0.000 0.439 183 A N 2.133 124.915 122.820 -0.062 0.000 1.859 183 A HA -0.271 4.049 4.320 0.001 0.000 0.217 183 A C 2.612 180.143 177.584 -0.088 0.000 1.198 183 A CA 2.634 54.620 52.037 -0.085 0.000 0.629 183 A CB -1.200 17.762 19.000 -0.063 0.000 0.830 183 A HN 0.622 nan 8.150 nan 0.000 0.446 184 S N -0.247 115.417 115.700 -0.059 0.000 2.399 184 S HA -0.202 4.268 4.470 0.001 0.000 0.231 184 S C 1.504 176.070 174.600 -0.056 0.000 1.022 184 S CA 1.738 59.908 58.200 -0.050 0.000 0.983 184 S CB -0.558 62.622 63.200 -0.033 0.000 0.803 184 S HN 0.517 nan 8.310 nan 0.000 0.480 185 D N 1.095 121.462 120.400 -0.055 0.000 2.117 185 D HA -0.009 4.631 4.640 0.001 0.000 0.198 185 D C 2.169 178.420 176.300 -0.082 0.000 0.982 185 D CA 1.177 55.148 54.000 -0.047 0.000 0.828 185 D CB -0.540 40.248 40.800 -0.021 0.000 0.967 185 D HN 0.356 nan 8.370 nan 0.000 0.464 186 V N 1.529 121.350 119.914 -0.156 0.000 2.343 186 V HA -0.215 3.905 4.120 0.001 0.000 0.247 186 V C 2.543 178.469 176.094 -0.280 0.000 1.051 186 V CA 1.684 63.770 62.300 -0.357 0.000 1.036 186 V CB -0.767 30.697 31.823 -0.599 0.000 0.654 186 V HN 0.161 nan 8.190 nan 0.000 0.451 187 A N 0.122 122.839 122.820 -0.172 0.000 1.908 187 A HA -0.289 4.031 4.320 0.001 0.000 0.218 187 A C 2.420 180.009 177.584 0.008 0.000 1.181 187 A CA 2.234 54.235 52.037 -0.061 0.000 0.627 187 A CB -0.604 18.369 19.000 -0.046 0.000 0.818 187 A HN 0.497 nan 8.150 nan 0.000 0.445 188 R N -0.399 120.082 120.500 -0.032 0.000 2.073 188 R HA -0.098 4.243 4.340 0.001 0.000 0.234 188 R C 2.047 178.306 176.300 -0.069 0.000 1.134 188 R CA 1.727 57.805 56.100 -0.036 0.000 0.952 188 R CB -0.431 29.843 30.300 -0.044 0.000 0.850 188 R HN 0.522 nan 8.270 nan 0.000 0.433 189 L N -0.537 120.617 121.223 -0.116 0.000 2.017 189 L HA -0.203 4.137 4.340 0.001 0.000 0.208 189 L C 2.649 179.238 176.870 -0.469 0.000 1.073 189 L CA 1.735 56.362 54.840 -0.355 0.000 0.745 189 L CB -0.724 41.210 42.059 -0.209 0.000 0.894 189 L HN 0.381 nan 8.230 nan 0.000 0.432 190 H N 0.271 119.268 119.070 -0.121 0.000 2.289 190 H HA -0.228 4.328 4.556 0.001 0.000 0.296 190 H C 2.114 177.501 175.328 0.099 0.000 1.091 190 H CA 1.887 58.038 56.048 0.171 0.000 1.274 190 H CB -0.091 29.790 29.762 0.199 0.000 1.364 190 H HN 0.294 nan 8.280 nan 0.000 0.490 191 A N -0.309 122.508 122.820 -0.006 0.000 1.908 191 A HA -0.263 4.057 4.320 0.001 0.000 0.218 191 A C 2.332 179.905 177.584 -0.019 0.000 1.181 191 A CA 2.074 54.077 52.037 -0.056 0.000 0.627 191 A CB -1.034 17.969 19.000 0.005 0.000 0.818 191 A HN 0.717 nan 8.150 nan 0.000 0.445 192 H N -1.510 117.464 119.070 -0.159 0.000 2.357 192 H HA -0.112 4.444 4.556 0.001 0.000 0.301 192 H C 1.706 176.998 175.328 -0.060 0.000 1.082 192 H CA 1.664 57.639 56.048 -0.121 0.000 1.342 192 H CB -0.384 29.293 29.762 -0.142 0.000 1.389 192 H HN 0.510 nan 8.280 nan 0.000 0.511 193 Y N 0.329 120.463 120.300 -0.277 0.000 2.224 193 Y HA -0.127 4.424 4.550 0.001 0.000 0.289 193 Y C 2.736 178.368 175.900 -0.446 0.000 1.146 193 Y CA 0.747 58.485 58.100 -0.604 0.000 1.182 193 Y CB -0.953 36.838 38.460 -1.115 0.000 0.983 193 Y HN 0.191 nan 8.280 nan 0.000 0.524 194 L N -0.591 120.600 121.223 -0.052 0.000 2.093 194 L HA -0.221 4.119 4.340 0.001 0.000 0.208 194 L C 2.543 179.388 176.870 -0.042 0.000 1.085 194 L CA 1.410 56.261 54.840 0.019 0.000 0.755 194 L CB -0.513 41.524 42.059 -0.037 0.000 0.904 194 L HN 0.145 nan 8.230 nan 0.000 0.435 195 Q N 0.793 120.565 119.800 -0.047 0.000 2.050 195 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 195 Q C 2.146 178.085 176.000 -0.101 0.000 0.980 195 Q CA 1.831 57.619 55.803 -0.024 0.000 0.840 195 Q CB -0.385 28.393 28.738 0.067 0.000 0.898 195 Q HN 0.445 nan 8.270 nan 0.000 0.424 196 L N -0.223 120.843 121.223 -0.261 0.000 2.046 196 L HA -0.142 4.198 4.340 0.001 0.000 0.208 196 L C 2.410 178.945 176.870 -0.559 0.000 1.077 196 L CA 1.136 55.704 54.840 -0.454 0.000 0.747 196 L CB -0.745 40.861 42.059 -0.756 0.000 0.896 196 L HN 0.321 nan 8.230 nan 0.000 0.432 197 A N -0.064 122.422 122.820 -0.557 0.000 1.969 197 A HA -0.188 4.132 4.320 0.001 0.000 0.218 197 A C 2.513 180.165 177.584 0.114 0.000 1.169 197 A CA 1.710 53.595 52.037 -0.254 0.000 0.635 197 A CB -0.605 18.372 19.000 -0.038 0.000 0.810 197 A HN 0.519 nan 8.150 nan 0.000 0.445 198 S N 0.130 115.846 115.700 0.027 0.000 2.423 198 S HA -0.209 4.262 4.470 0.001 0.000 0.231 198 S C 1.770 176.400 174.600 0.050 0.000 1.014 198 S CA 1.278 59.509 58.200 0.051 0.000 0.965 198 S CB -0.373 62.840 63.200 0.021 0.000 0.785 198 S HN 0.844 nan 8.310 nan 0.000 0.495 199 Q N -0.007 119.826 119.800 0.056 0.000 2.280 199 Q HA 0.230 4.570 4.340 0.001 0.000 0.228 199 Q C 1.731 177.777 176.000 0.077 0.000 0.857 199 Q CA -0.071 55.758 55.803 0.043 0.000 0.939 199 Q CB -0.642 28.114 28.738 0.030 0.000 1.114 199 Q HN 0.684 nan 8.270 nan 0.000 0.514 200 F N 0.165 120.085 119.950 -0.051 0.000 2.234 200 F HA -0.011 4.517 4.527 0.001 0.000 0.299 200 F C 1.519 177.342 175.800 0.039 0.000 1.087 200 F CA 0.545 58.555 58.000 0.017 0.000 1.340 200 F CB -0.316 38.739 39.000 0.092 0.000 1.031 200 F HN -0.137 nan 8.300 nan 0.000 0.500 201 V N 0.992 120.427 119.914 -0.799 0.000 2.358 201 V HA -0.238 3.882 4.120 0.001 0.000 0.246 201 V C 2.523 178.457 176.094 -0.266 0.000 1.047 201 V CA 2.104 64.010 62.300 -0.658 0.000 1.035 201 V CB -0.841 30.630 31.823 -0.587 0.000 0.658 201 V HN 0.660 nan 8.190 nan 0.000 0.452 202 S N -1.539 114.062 115.700 -0.165 0.000 2.540 202 S HA 0.083 4.553 4.470 0.001 0.000 0.218 202 S C 0.987 175.562 174.600 -0.042 0.000 0.977 202 S CA -0.237 57.911 58.200 -0.086 0.000 0.918 202 S CB -0.264 62.896 63.200 -0.067 0.000 0.806 202 S HN 0.611 nan 8.310 nan 0.000 0.496 203 Q N 1.772 121.559 119.800 -0.022 0.000 2.275 203 Q HA -0.004 4.337 4.340 0.001 0.000 0.293 203 Q C 0.703 176.712 176.000 0.014 0.000 1.129 203 Q CA 0.292 56.102 55.803 0.013 0.000 0.971 203 Q CB 0.309 29.077 28.738 0.050 0.000 1.098 203 Q HN 0.533 nan 8.270 nan 0.000 0.386 204 E N 1.992 122.198 120.200 0.010 0.000 2.051 204 E HA -0.113 4.238 4.350 0.001 0.000 0.192 204 E C -0.146 176.466 176.600 0.020 0.000 0.991 204 E CA 1.069 57.475 56.400 0.010 0.000 0.799 204 E CB 0.383 30.087 29.700 0.007 0.000 0.748 204 E HN 0.234 nan 8.360 nan 0.000 0.449 205 K N 0.705 121.120 120.400 0.025 0.000 2.208 205 K HA 0.342 4.663 4.320 0.001 0.000 0.247 205 K C -2.655 173.970 176.600 0.041 0.000 0.953 205 K CA -1.890 54.414 56.287 0.030 0.000 0.837 205 K CB 1.367 33.882 32.500 0.025 0.000 1.131 205 K HN -0.043 nan 8.250 nan 0.000 0.431 206 P HA 0.024 nan 4.420 nan 0.000 0.264 206 P C -0.071 177.262 177.300 0.056 0.000 1.183 206 P CA 0.167 63.300 63.100 0.054 0.000 0.763 206 P CB 0.434 32.161 31.700 0.047 0.000 0.807 207 E N 0.000 120.242 120.200 0.070 0.000 2.725 207 E HA 0.000 4.350 4.350 0.001 0.000 0.291 207 E CA 0.000 56.444 56.400 0.073 0.000 0.976 207 E CB 0.000 29.751 29.700 0.085 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440