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 3oqb_1_F DATA FIRST_RESID 3 DATA SEQUENCE TTQRLGLIXN GVTGRXGLNQ HLIRSIVAIR DQGGVRLKNG DRIXPDPILV DATA SEQUENCE GRSAEKVEAL AKRFNIARWT TDLDAALADK NDTXFFDAAT TQARPGLLTQ DATA SEQUENCE AINAGKHVYC EKPIATNFEE ALEVVKLANS KGVKHGTVQD KLFLPGLKKI DATA SEQUENCE AFLRDSGFFG RILSVRGEFG YWVFEGGWQE AQRPSWNYRD EDGGGIILDX DATA SEQUENCE VCHWRYVLDN LFGNVQSVVC IGNTDIPERF DEQGKKYKAT ADDSAYATFQ DATA SEQUENCE LEGGVIAHIN XSWVTRVYRD DLVTFQVDGT HGSAVAGLSD CXIQARQATP DATA SEQUENCE RPVWNPXXKR LHDFYGDWQK LPDNVSYDNG FKEQWEXFIR HVYEDAPYKF DATA SEQUENCE TLLEGAKGVQ LAECALKSWK ERRWIDVAPI K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.674 174.700 -0.044 0.000 1.109 3 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 3 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 4 T N 2.916 117.443 114.554 -0.044 0.000 2.749 4 T HA 0.556 4.928 4.350 0.035 0.000 0.295 4 T C -0.694 173.965 174.700 -0.068 0.000 0.936 4 T CA -0.090 61.976 62.100 -0.058 0.000 1.060 4 T CB 1.284 70.124 68.868 -0.046 0.000 0.904 4 T HN 0.400 nan 8.240 nan 0.000 0.500 5 Q N 2.397 122.133 119.800 -0.106 0.000 2.274 5 Q HA 0.390 4.751 4.340 0.035 0.000 0.260 5 Q C -0.340 175.577 176.000 -0.139 0.000 0.974 5 Q CA -0.989 54.739 55.803 -0.125 0.000 0.876 5 Q CB 1.122 29.753 28.738 -0.180 0.000 1.297 5 Q HN 0.401 nan 8.270 nan 0.000 0.446 6 R N 3.434 123.883 120.500 -0.086 0.000 2.265 6 R HA 0.257 4.618 4.340 0.035 0.000 0.314 6 R C -1.407 174.871 176.300 -0.036 0.000 1.053 6 R CA -0.439 55.630 56.100 -0.053 0.000 0.931 6 R CB 0.442 30.733 30.300 -0.015 0.000 1.024 6 R HN 0.483 nan 8.270 nan 0.000 0.457 7 L N 4.385 125.595 121.223 -0.022 0.000 2.318 7 L HA 0.467 4.828 4.340 0.035 0.000 0.277 7 L C -0.381 176.544 176.870 0.091 0.000 1.008 7 L CA -0.279 54.603 54.840 0.070 0.000 0.846 7 L CB 1.505 43.605 42.059 0.069 0.000 1.220 7 L HN 0.687 nan 8.230 nan 0.000 0.423 8 G N 5.023 113.892 108.800 0.114 0.000 2.358 8 G HA2 0.450 4.431 3.960 0.035 0.000 0.273 8 G HA3 0.450 4.431 3.960 0.035 0.000 0.273 8 G C -1.121 173.871 174.900 0.152 0.000 1.215 8 G CA -0.230 44.934 45.100 0.108 0.000 0.910 8 G HN 0.731 nan 8.290 nan 0.000 0.467 9 L N 3.975 125.286 121.223 0.147 0.000 2.404 9 L HA 0.664 5.025 4.340 0.035 0.000 0.272 9 L C -0.584 176.411 176.870 0.208 0.000 0.980 9 L CA -0.801 54.159 54.840 0.200 0.000 0.836 9 L CB 1.421 43.583 42.059 0.172 0.000 1.238 9 L HN 0.395 nan 8.230 nan 0.000 0.408 13 G N 1.211 109.978 108.800 -0.056 0.000 2.679 13 G HA2 0.119 4.100 3.960 0.035 0.000 0.212 13 G HA3 0.119 4.100 3.960 0.035 0.000 0.212 13 G C 0.677 175.616 174.900 0.064 0.000 1.137 13 G CA 0.898 45.972 45.100 -0.043 0.000 0.787 13 G HN 0.387 nan 8.290 nan 0.000 0.534 14 V N -2.721 117.267 119.914 0.124 0.000 3.332 14 V HA 0.470 4.611 4.120 0.035 0.000 0.305 14 V C 1.238 177.386 176.094 0.091 0.000 1.114 14 V CA 0.903 63.278 62.300 0.125 0.000 1.194 14 V CB 0.526 32.421 31.823 0.120 0.000 1.027 14 V HN 0.418 nan 8.190 nan 0.000 0.492 15 T N 0.753 115.357 114.554 0.084 0.000 11.811 15 T HA -0.172 4.199 4.350 0.035 0.000 0.388 15 T C 0.990 175.729 174.700 0.065 0.000 1.661 15 T CA 1.398 63.542 62.100 0.072 0.000 2.701 15 T CB -1.892 67.013 68.868 0.061 0.000 2.550 15 T HN 1.962 nan 8.240 nan 0.000 0.719 16 G N 3.348 112.186 108.800 0.064 0.000 2.690 16 G HA2 0.382 4.363 3.960 0.035 0.000 0.239 16 G HA3 0.382 4.363 3.960 0.035 0.000 0.239 16 G C 0.544 175.485 174.900 0.069 0.000 1.233 16 G CA -0.155 44.982 45.100 0.063 0.000 0.847 16 G HN 0.729 nan 8.290 nan 0.000 0.588 20 L N 1.863 123.136 121.223 0.084 0.000 2.034 20 L HA 0.341 4.702 4.340 0.035 0.000 0.203 20 L C 2.132 178.979 176.870 -0.038 0.000 1.074 20 L CA 2.443 57.300 54.840 0.028 0.000 0.748 20 L CB -0.759 41.334 42.059 0.057 0.000 0.905 20 L HN 0.169 nan 8.230 nan 0.000 0.439 21 N N -0.587 118.088 118.700 -0.040 0.000 2.092 21 N HA -0.127 4.634 4.740 0.035 0.000 0.189 21 N C 1.768 177.173 175.510 -0.174 0.000 1.040 21 N CA 1.442 54.443 53.050 -0.082 0.000 0.845 21 N CB -0.306 38.146 38.487 -0.058 0.000 1.017 21 N HN 0.454 nan 8.380 nan 0.000 0.426 22 Q N -0.142 119.470 119.800 -0.314 0.000 2.163 22 Q HA 0.028 4.389 4.340 0.035 0.000 0.198 22 Q C 1.668 177.355 176.000 -0.521 0.000 0.954 22 Q CA 0.944 56.394 55.803 -0.587 0.000 0.851 22 Q CB -0.131 27.779 28.738 -1.380 0.000 0.928 22 Q HN 0.605 nan 8.270 nan 0.000 0.459 23 H N -0.005 118.982 119.070 -0.140 0.000 2.297 23 H HA 0.039 4.616 4.556 0.034 0.000 0.317 23 H C 2.199 177.365 175.328 -0.271 0.000 1.062 23 H CA 0.618 56.612 56.048 -0.089 0.000 1.431 23 H CB -0.407 29.402 29.762 0.077 0.000 1.452 23 H HN 0.085 nan 8.280 nan 0.000 0.565 24 L N 1.272 122.436 121.223 -0.097 0.000 1.955 24 L HA -0.135 4.226 4.340 0.035 0.000 0.213 24 L C 2.358 178.991 176.870 -0.396 0.000 1.072 24 L CA 1.560 56.245 54.840 -0.258 0.000 0.755 24 L CB -0.874 41.054 42.059 -0.218 0.000 0.888 24 L HN 0.137 nan 8.230 nan 0.000 0.432 25 I N -0.798 119.529 120.570 -0.406 0.000 2.133 25 I HA -0.260 3.931 4.170 0.035 0.000 0.238 25 I C 2.583 178.549 176.117 -0.252 0.000 1.074 25 I CA 1.613 62.660 61.300 -0.423 0.000 1.342 25 I CB -0.305 37.534 38.000 -0.267 0.000 1.053 25 I HN 0.217 nan 8.210 nan 0.000 0.404 26 R N -0.297 120.089 120.500 -0.190 0.000 2.276 26 R HA 0.073 4.434 4.340 0.035 0.000 0.196 26 R C 2.042 178.275 176.300 -0.113 0.000 0.961 26 R CA 0.546 56.576 56.100 -0.117 0.000 1.024 26 R CB 0.268 30.523 30.300 -0.075 0.000 0.940 26 R HN 0.287 nan 8.270 nan 0.000 0.480 27 S N -0.150 115.431 115.700 -0.198 0.000 2.738 27 S HA 0.095 4.586 4.470 0.035 0.000 0.216 27 S C 1.560 175.924 174.600 -0.393 0.000 0.968 27 S CA 0.073 58.119 58.200 -0.258 0.000 0.879 27 S CB 0.068 63.065 63.200 -0.339 0.000 0.837 27 S HN -0.025 nan 8.310 nan 0.000 0.622 28 I N 1.905 122.149 120.570 -0.544 0.000 2.193 28 I HA -0.055 4.136 4.170 0.035 0.000 0.240 28 I C 2.252 178.185 176.117 -0.307 0.000 1.084 28 I CA 0.867 61.862 61.300 -0.508 0.000 1.365 28 I CB -0.589 37.063 38.000 -0.579 0.000 1.064 28 I HN 0.081 nan 8.210 nan 0.000 0.410 29 V N 0.821 120.561 119.914 -0.290 0.000 2.343 29 V HA -0.310 3.831 4.120 0.035 0.000 0.247 29 V C 2.701 178.713 176.094 -0.137 0.000 1.051 29 V CA 1.913 64.086 62.300 -0.211 0.000 1.036 29 V CB -1.247 30.399 31.823 -0.295 0.000 0.654 29 V HN 0.498 nan 8.190 nan 0.000 0.451 30 A N -0.213 122.523 122.820 -0.141 0.000 1.917 30 A HA -0.228 4.113 4.320 0.035 0.000 0.219 30 A C 2.175 179.710 177.584 -0.082 0.000 1.182 30 A CA 2.180 54.164 52.037 -0.088 0.000 0.633 30 A CB -0.578 18.376 19.000 -0.076 0.000 0.819 30 A HN 0.527 nan 8.150 nan 0.000 0.448 31 I N -1.372 119.127 120.570 -0.119 0.000 2.353 31 I HA -0.208 3.983 4.170 0.035 0.000 0.248 31 I C 2.763 178.828 176.117 -0.086 0.000 1.119 31 I CA 1.027 62.267 61.300 -0.101 0.000 1.417 31 I CB -0.230 37.689 38.000 -0.134 0.000 1.078 31 I HN 0.275 nan 8.210 nan 0.000 0.421 32 R N 0.661 121.104 120.500 -0.096 0.000 2.073 32 R HA -0.179 4.182 4.340 0.035 0.000 0.234 32 R C 1.898 178.172 176.300 -0.043 0.000 1.134 32 R CA 1.820 57.880 56.100 -0.067 0.000 0.952 32 R CB -0.347 29.915 30.300 -0.063 0.000 0.850 32 R HN 0.306 nan 8.270 nan 0.000 0.433 33 D N 0.341 120.718 120.400 -0.038 0.000 2.149 33 D HA -0.176 4.485 4.640 0.035 0.000 0.198 33 D C 1.795 178.083 176.300 -0.020 0.000 0.990 33 D CA 1.134 55.122 54.000 -0.020 0.000 0.839 33 D CB -0.164 40.629 40.800 -0.012 0.000 0.948 33 D HN 0.288 nan 8.370 nan 0.000 0.460 34 Q N -0.871 118.913 119.800 -0.027 0.000 2.297 34 Q HA 0.028 4.389 4.340 0.035 0.000 0.204 34 Q C 1.067 177.053 176.000 -0.024 0.000 0.962 34 Q CA 1.068 56.858 55.803 -0.022 0.000 0.879 34 Q CB 0.331 29.055 28.738 -0.023 0.000 0.947 34 Q HN 0.420 nan 8.270 nan 0.000 0.462 35 G N -1.058 107.724 108.800 -0.031 0.000 2.192 35 G HA2 -0.090 3.891 3.960 0.035 0.000 0.193 35 G HA3 -0.090 3.891 3.960 0.035 0.000 0.193 35 G C 0.319 175.194 174.900 -0.043 0.000 0.999 35 G CA -0.243 44.838 45.100 -0.032 0.000 0.659 35 G HN 0.769 nan 8.290 nan 0.000 0.503 36 G N -2.178 106.591 108.800 -0.050 0.000 2.462 36 G HA2 0.335 4.316 3.960 0.035 0.000 0.685 36 G HA3 0.335 4.316 3.960 0.035 0.000 0.685 36 G C -0.460 174.409 174.900 -0.051 0.000 1.295 36 G CA 0.047 45.109 45.100 -0.062 0.000 0.941 36 G HN 1.454 nan 8.290 nan 0.000 0.554 37 V N 2.225 122.105 119.914 -0.057 0.000 2.406 37 V HA 0.524 4.665 4.120 0.035 0.000 0.272 37 V C 1.117 177.189 176.094 -0.037 0.000 1.043 37 V CA -0.432 61.849 62.300 -0.033 0.000 0.915 37 V CB 1.303 33.116 31.823 -0.017 0.000 0.988 37 V HN 0.975 nan 8.190 nan 0.000 0.466 38 R N 6.496 126.985 120.500 -0.019 0.000 2.442 38 R HA 0.342 4.703 4.340 0.035 0.000 0.291 38 R C -1.134 175.160 176.300 -0.011 0.000 1.069 38 R CA -0.052 56.038 56.100 -0.018 0.000 1.022 38 R CB 0.351 30.645 30.300 -0.009 0.000 0.976 38 R HN 0.658 nan 8.270 nan 0.000 0.443 39 L N 3.280 124.493 121.223 -0.017 0.000 2.375 39 L HA 0.256 4.617 4.340 0.035 0.000 0.268 39 L C 1.582 178.451 176.870 -0.001 0.000 1.058 39 L CA -0.757 54.078 54.840 -0.007 0.000 0.803 39 L CB 1.124 43.175 42.059 -0.014 0.000 1.212 39 L HN 0.646 nan 8.230 nan 0.000 0.451 40 K N 1.627 122.031 120.400 0.006 0.000 2.044 40 K HA -0.198 4.143 4.320 0.035 0.000 0.210 40 K C 1.539 178.141 176.600 0.004 0.000 1.049 40 K CA 1.772 58.063 56.287 0.008 0.000 0.927 40 K CB -0.114 32.393 32.500 0.012 0.000 0.713 40 K HN 0.718 nan 8.250 nan 0.000 0.443 41 N N -0.257 118.444 118.700 0.002 0.000 2.501 41 N HA -0.003 4.758 4.740 0.035 0.000 0.195 41 N C 0.381 175.889 175.510 -0.005 0.000 1.213 41 N CA 1.048 54.098 53.050 -0.000 0.000 0.864 41 N CB -0.156 38.331 38.487 0.000 0.000 0.999 41 N HN 0.278 nan 8.380 nan 0.000 0.454 42 G N 0.516 109.312 108.800 -0.006 0.000 2.225 42 G HA2 -0.264 3.717 3.960 0.035 0.000 0.264 42 G HA3 -0.264 3.717 3.960 0.035 0.000 0.264 42 G C -0.843 174.047 174.900 -0.016 0.000 1.060 42 G CA 0.327 45.422 45.100 -0.010 0.000 0.833 42 G HN 0.836 nan 8.290 nan 0.000 0.498 43 D N -1.859 118.527 120.400 -0.022 0.000 2.493 43 D HA 0.796 5.457 4.640 0.035 0.000 0.239 43 D C 0.137 176.406 176.300 -0.050 0.000 1.049 43 D CA -1.237 52.743 54.000 -0.034 0.000 1.008 43 D CB 1.065 41.844 40.800 -0.036 0.000 1.398 43 D HN 0.273 nan 8.370 nan 0.000 0.513 44 R N 0.639 121.100 120.500 -0.064 0.000 2.562 44 R HA 0.505 4.866 4.340 0.035 0.000 0.298 44 R C -0.438 175.788 176.300 -0.124 0.000 0.961 44 R CA -1.003 55.050 56.100 -0.078 0.000 0.881 44 R CB 1.510 31.774 30.300 -0.059 0.000 1.159 44 R HN 0.421 nan 8.270 nan 0.000 0.450 48 D N 4.079 124.475 120.400 -0.006 0.000 2.467 48 D HA 0.334 4.995 4.640 0.035 0.000 0.220 48 D C -2.370 173.950 176.300 0.032 0.000 1.103 48 D CA -1.751 52.256 54.000 0.012 0.000 0.886 48 D CB 1.360 42.173 40.800 0.021 0.000 1.025 48 D HN 0.061 nan 8.370 nan 0.000 0.514 49 P HA 0.335 nan 4.420 nan 0.000 0.288 49 P C -0.505 176.844 177.300 0.082 0.000 1.267 49 P CA -0.826 62.301 63.100 0.046 0.000 0.815 49 P CB 1.603 33.302 31.700 -0.001 0.000 0.989 50 I N 3.301 123.938 120.570 0.111 0.000 2.362 50 I HA 0.275 4.466 4.170 0.035 0.000 0.289 50 I C -0.721 175.492 176.117 0.160 0.000 0.994 50 I CA -1.101 60.276 61.300 0.129 0.000 1.158 50 I CB 0.553 38.616 38.000 0.105 0.000 1.315 50 I HN 0.132 nan 8.210 nan 0.000 0.451 51 L N 7.488 128.825 121.223 0.191 0.000 2.305 51 L HA 0.401 4.762 4.340 0.035 0.000 0.281 51 L C 0.545 177.544 176.870 0.214 0.000 1.085 51 L CA -0.576 54.382 54.840 0.197 0.000 0.813 51 L CB 1.171 43.351 42.059 0.201 0.000 1.157 51 L HN 0.514 nan 8.230 nan 0.000 0.436 52 V N 1.709 121.734 119.914 0.186 0.000 2.785 52 V HA 0.404 4.545 4.120 0.035 0.000 0.226 52 V C 1.123 177.311 176.094 0.156 0.000 1.127 52 V CA 0.828 63.231 62.300 0.172 0.000 1.193 52 V CB -0.631 31.294 31.823 0.170 0.000 0.926 52 V HN 1.084 nan 8.190 nan 0.000 0.507 53 G N 1.544 110.419 108.800 0.126 0.000 2.916 53 G HA2 -0.222 3.759 3.960 0.035 0.000 0.533 53 G HA3 -0.222 3.759 3.960 0.035 0.000 0.533 53 G C 0.582 175.534 174.900 0.086 0.000 1.516 53 G CA 0.330 45.489 45.100 0.098 0.000 0.944 53 G HN 0.563 nan 8.290 nan 0.000 0.555 54 R N 0.142 120.680 120.500 0.063 0.000 2.056 54 R HA 0.087 4.448 4.340 0.035 0.000 0.227 54 R C 1.585 177.920 176.300 0.058 0.000 1.149 54 R CA 1.974 58.104 56.100 0.050 0.000 0.937 54 R CB -1.515 28.804 30.300 0.031 0.000 0.835 54 R HN 1.608 nan 8.270 nan 0.000 0.430 55 S N -0.709 115.024 115.700 0.056 0.000 2.501 55 S HA 0.680 5.171 4.470 0.035 0.000 0.301 55 S C 0.780 175.423 174.600 0.072 0.000 1.096 55 S CA -0.359 57.875 58.200 0.057 0.000 1.063 55 S CB 2.215 65.436 63.200 0.034 0.000 1.042 55 S HN 0.433 nan 8.310 nan 0.000 0.494 56 A N 1.904 124.787 122.820 0.105 0.000 1.972 56 A HA -0.062 4.279 4.320 0.035 0.000 0.219 56 A C 1.764 179.340 177.584 -0.014 0.000 1.169 56 A CA 1.655 53.792 52.037 0.166 0.000 0.635 56 A CB -0.857 18.298 19.000 0.258 0.000 0.810 56 A HN 0.882 nan 8.150 nan 0.000 0.446 57 E N -0.222 119.961 120.200 -0.028 0.000 2.107 57 E HA -0.095 4.276 4.350 0.035 0.000 0.191 57 E C 1.931 178.453 176.600 -0.130 0.000 0.982 57 E CA 1.183 57.529 56.400 -0.089 0.000 0.809 57 E CB -0.109 29.568 29.700 -0.040 0.000 0.756 57 E HN 0.352 nan 8.360 nan 0.000 0.459 58 K N 0.292 120.644 120.400 -0.080 0.000 2.031 58 K HA -0.049 4.292 4.320 0.035 0.000 0.205 58 K C 2.129 178.667 176.600 -0.103 0.000 1.049 58 K CA 1.116 57.363 56.287 -0.068 0.000 0.939 58 K CB -0.605 31.886 32.500 -0.016 0.000 0.717 58 K HN 0.224 nan 8.250 nan 0.000 0.438 59 V N -1.040 118.813 119.914 -0.100 0.000 2.626 59 V HA -0.113 4.028 4.120 0.035 0.000 0.252 59 V C 2.038 177.905 176.094 -0.379 0.000 1.067 59 V CA 1.757 64.000 62.300 -0.095 0.000 1.081 59 V CB -0.377 31.504 31.823 0.097 0.000 0.686 59 V HN 0.285 nan 8.190 nan 0.000 0.468 60 E N 1.013 120.752 120.200 -0.768 0.000 2.072 60 E HA -0.132 4.239 4.350 0.035 0.000 0.191 60 E C 2.269 178.551 176.600 -0.531 0.000 0.985 60 E CA 1.293 56.998 56.400 -1.158 0.000 0.801 60 E CB -0.268 28.650 29.700 -1.303 0.000 0.750 60 E HN 0.687 nan 8.360 nan 0.000 0.452 61 A N 0.816 123.434 122.820 -0.336 0.000 1.972 61 A HA -0.167 4.174 4.320 0.035 0.000 0.219 61 A C 2.047 179.536 177.584 -0.157 0.000 1.169 61 A CA 0.986 52.901 52.037 -0.203 0.000 0.635 61 A CB -0.409 18.505 19.000 -0.144 0.000 0.810 61 A HN 0.312 nan 8.150 nan 0.000 0.446 62 L N -0.703 120.452 121.223 -0.113 0.000 2.095 62 L HA 0.102 4.463 4.340 0.035 0.000 0.204 62 L C 2.785 179.696 176.870 0.070 0.000 1.080 62 L CA 1.769 56.621 54.840 0.019 0.000 0.759 62 L CB -0.818 41.301 42.059 0.100 0.000 0.914 62 L HN 0.336 nan 8.230 nan 0.000 0.439 63 A N -0.709 122.101 122.820 -0.017 0.000 1.940 63 A HA -0.290 4.051 4.320 0.035 0.000 0.219 63 A C 2.432 180.024 177.584 0.014 0.000 1.176 63 A CA 2.112 54.173 52.037 0.040 0.000 0.631 63 A CB -0.556 18.451 19.000 0.010 0.000 0.814 63 A HN 0.441 nan 8.150 nan 0.000 0.446 64 K N -0.588 119.761 120.400 -0.084 0.000 2.057 64 K HA -0.115 4.226 4.320 0.035 0.000 0.206 64 K C 2.320 178.845 176.600 -0.125 0.000 1.050 64 K CA 1.265 57.500 56.287 -0.087 0.000 0.935 64 K CB -0.188 32.240 32.500 -0.120 0.000 0.715 64 K HN 0.420 nan 8.250 nan 0.000 0.439 65 R N -0.691 119.681 120.500 -0.214 0.000 2.127 65 R HA -0.119 4.242 4.340 0.035 0.000 0.238 65 R C 0.762 176.700 176.300 -0.604 0.000 1.134 65 R CA 1.536 57.363 56.100 -0.455 0.000 0.975 65 R CB 0.003 29.926 30.300 -0.628 0.000 0.865 65 R HN 0.185 nan 8.270 nan 0.000 0.447 66 F N 0.092 120.027 119.950 -0.024 0.000 2.688 66 F HA 0.310 4.856 4.527 0.033 0.000 0.310 66 F C 0.167 175.961 175.800 -0.010 0.000 1.098 66 F CA -0.553 57.437 58.000 -0.018 0.000 1.228 66 F CB 0.513 39.502 39.000 -0.019 0.000 1.042 66 F HN -0.022 nan 8.300 nan 0.000 0.557 67 N N 1.146 119.909 118.700 0.106 0.000 2.747 67 N HA -0.204 4.557 4.740 0.035 0.000 0.249 67 N C -0.481 175.087 175.510 0.096 0.000 1.107 67 N CA 0.618 53.714 53.050 0.078 0.000 0.707 67 N CB -1.700 36.821 38.487 0.057 0.000 1.054 67 N HN 0.292 nan 8.380 nan 0.000 0.555 68 I N 0.134 120.779 120.570 0.125 0.000 2.331 68 I HA 0.303 4.494 4.170 0.035 0.000 0.292 68 I C 1.570 177.781 176.117 0.156 0.000 0.998 68 I CA -0.284 61.091 61.300 0.126 0.000 1.267 68 I CB 1.502 39.583 38.000 0.136 0.000 1.386 68 I HN 0.085 nan 8.210 nan 0.000 0.476 69 A N 6.741 129.643 122.820 0.137 0.000 2.016 69 A HA 0.099 4.440 4.320 0.035 0.000 0.217 69 A C 1.114 178.823 177.584 0.209 0.000 1.162 69 A CA 0.755 52.885 52.037 0.155 0.000 0.662 69 A CB 0.007 19.062 19.000 0.092 0.000 0.812 69 A HN 0.684 nan 8.150 nan 0.000 0.450 70 R N 0.147 120.758 120.500 0.186 0.000 2.393 70 R HA 0.478 4.839 4.340 0.035 0.000 0.310 70 R C -1.257 175.199 176.300 0.260 0.000 0.968 70 R CA -0.408 55.770 56.100 0.131 0.000 0.867 70 R CB 1.225 31.562 30.300 0.062 0.000 1.124 70 R HN 0.671 nan 8.270 nan 0.000 0.450 71 W N 0.569 121.896 121.300 0.045 0.000 3.707 71 W HA 0.362 5.023 4.660 0.002 0.000 0.294 71 W C -1.542 175.003 176.519 0.044 0.000 1.248 71 W CA -0.875 56.500 57.345 0.050 0.000 1.217 71 W CB 0.777 30.267 29.460 0.049 0.000 1.306 71 W HN 0.625 nan 8.180 nan 0.000 0.532 72 T N -1.269 113.379 114.554 0.156 0.000 2.841 72 T HA 0.490 4.861 4.350 0.035 0.000 0.296 72 T C -0.209 174.590 174.700 0.166 0.000 1.166 72 T CA -0.396 61.723 62.100 0.031 0.000 1.007 72 T CB 2.411 71.242 68.868 -0.062 0.000 1.253 72 T HN 0.303 nan 8.240 nan 0.000 0.511 73 T N -0.017 114.609 114.554 0.120 0.000 3.023 73 T HA 0.236 4.607 4.350 0.035 0.000 0.253 73 T C -0.056 174.684 174.700 0.065 0.000 1.038 73 T CA 0.109 62.280 62.100 0.119 0.000 0.962 73 T CB -0.083 68.865 68.868 0.132 0.000 1.018 73 T HN 0.634 nan 8.240 nan 0.000 0.521 74 D N 2.512 122.934 120.400 0.036 0.000 2.499 74 D HA 0.165 4.826 4.640 0.035 0.000 0.225 74 D C 1.197 177.506 176.300 0.015 0.000 1.124 74 D CA -0.265 53.745 54.000 0.016 0.000 0.938 74 D CB 0.286 41.083 40.800 -0.005 0.000 1.014 74 D HN 0.093 nan 8.370 nan 0.000 0.517 75 L N 2.735 123.974 121.223 0.026 0.000 2.043 75 L HA -0.182 4.179 4.340 0.035 0.000 0.212 75 L C 0.962 177.820 176.870 -0.020 0.000 1.075 75 L CA 1.643 56.498 54.840 0.024 0.000 0.752 75 L CB 0.054 42.135 42.059 0.036 0.000 0.891 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 D N 0.196 120.578 120.400 -0.030 0.000 2.149 76 D HA -0.174 4.487 4.640 0.035 0.000 0.198 76 D C 2.138 178.411 176.300 -0.044 0.000 0.990 76 D CA 1.556 55.527 54.000 -0.048 0.000 0.839 76 D CB 0.114 40.891 40.800 -0.039 0.000 0.948 76 D HN 0.496 nan 8.370 nan 0.000 0.460 77 A N 0.844 123.646 122.820 -0.030 0.000 1.930 77 A HA 0.110 4.451 4.320 0.035 0.000 0.215 77 A C 2.303 179.873 177.584 -0.023 0.000 1.176 77 A CA 1.661 53.681 52.037 -0.029 0.000 0.632 77 A CB -0.510 18.473 19.000 -0.029 0.000 0.819 77 A HN 0.213 nan 8.150 nan 0.000 0.445 78 A N -0.284 122.530 122.820 -0.011 0.000 1.972 78 A HA -0.015 4.326 4.320 0.035 0.000 0.219 78 A C 2.070 179.658 177.584 0.006 0.000 1.169 78 A CA 1.418 53.462 52.037 0.012 0.000 0.635 78 A CB -0.505 18.524 19.000 0.049 0.000 0.810 78 A HN 0.461 nan 8.150 nan 0.000 0.446 79 L N -1.229 119.971 121.223 -0.039 0.000 2.313 79 L HA -0.035 4.326 4.340 0.035 0.000 0.214 79 L C 2.804 179.638 176.870 -0.061 0.000 1.119 79 L CA 0.662 55.451 54.840 -0.084 0.000 0.809 79 L CB -0.246 41.701 42.059 -0.187 0.000 0.933 79 L HN 0.422 nan 8.230 nan 0.000 0.449 80 A N -1.281 121.511 122.820 -0.046 0.000 2.119 80 A HA -0.065 4.277 4.320 0.035 0.000 0.216 80 A C 0.455 178.024 177.584 -0.025 0.000 1.152 80 A CA 0.324 52.338 52.037 -0.038 0.000 0.708 80 A CB -0.286 18.692 19.000 -0.036 0.000 0.805 80 A HN 0.218 nan 8.150 nan 0.000 0.460 81 D N 0.652 121.043 120.400 -0.015 0.000 2.363 81 D HA 0.052 4.713 4.640 0.035 0.000 0.263 81 D C 0.732 177.032 176.300 -0.000 0.000 1.258 81 D CA 0.220 54.217 54.000 -0.005 0.000 0.907 81 D CB 0.959 41.762 40.800 0.005 0.000 1.107 81 D HN 0.258 nan 8.370 nan 0.000 0.495 82 K N 2.457 122.854 120.400 -0.004 0.000 2.432 82 K HA -0.073 4.268 4.320 0.035 0.000 0.196 82 K C 1.370 177.973 176.600 0.006 0.000 1.038 82 K CA 0.208 56.492 56.287 -0.005 0.000 0.986 82 K CB 0.312 32.806 32.500 -0.010 0.000 0.782 82 K HN 0.391 nan 8.250 nan 0.000 0.485 83 N N 0.149 118.856 118.700 0.013 0.000 2.300 83 N HA -0.104 4.657 4.740 0.035 0.000 0.179 83 N C -0.208 175.327 175.510 0.042 0.000 1.016 83 N CA 0.656 53.720 53.050 0.023 0.000 0.876 83 N CB -0.160 38.338 38.487 0.018 0.000 0.979 83 N HN -0.064 nan 8.380 nan 0.000 0.432 84 D N 0.521 120.951 120.400 0.049 0.000 2.256 84 D HA 0.257 4.918 4.640 0.035 0.000 0.250 84 D C -0.300 176.050 176.300 0.084 0.000 1.093 84 D CA 0.135 54.183 54.000 0.079 0.000 0.882 84 D CB 1.890 42.745 40.800 0.092 0.000 1.185 84 D HN 0.025 nan 8.370 nan 0.000 0.437 88 F N 5.476 125.105 119.950 -0.534 0.000 2.480 88 F HA 0.671 5.218 4.527 0.034 0.000 0.329 88 F C -1.137 174.135 175.800 -0.880 0.000 1.091 88 F CA -0.467 57.244 58.000 -0.482 0.000 0.972 88 F CB 1.433 40.511 39.000 0.130 0.000 1.150 88 F HN 0.555 nan 8.300 nan 0.000 0.467 89 D N 3.484 122.948 120.400 -1.559 0.000 2.787 89 D HA 0.662 5.323 4.640 0.035 0.000 0.246 89 D C -0.786 174.769 176.300 -1.242 0.000 1.150 89 D CA -0.270 53.041 54.000 -1.148 0.000 0.864 89 D CB 1.948 42.386 40.800 -0.603 0.000 1.481 89 D HN 0.688 nan 8.370 nan 0.000 0.509 90 A N 2.471 124.824 122.820 -0.778 0.000 2.630 90 A HA 0.682 5.023 4.320 0.035 0.000 0.287 90 A C 0.551 178.021 177.584 -0.191 0.000 1.040 90 A CA 0.314 52.086 52.037 -0.442 0.000 0.971 90 A CB 0.087 18.941 19.000 -0.243 0.000 1.241 90 A HN 0.560 nan 8.150 nan 0.000 0.558 91 A N 0.154 122.865 122.820 -0.181 0.000 3.054 91 A HA 0.620 4.961 4.320 0.035 0.000 0.207 91 A C 0.811 178.324 177.584 -0.119 0.000 1.942 91 A CA 0.378 52.353 52.037 -0.103 0.000 0.878 91 A CB -0.967 17.993 19.000 -0.065 0.000 1.860 91 A HN 0.511 nan 8.150 nan 0.000 0.706 92 T N 0.630 115.114 114.554 -0.116 0.000 2.908 92 T HA 0.237 4.608 4.350 0.035 0.000 0.301 92 T C 1.364 175.978 174.700 -0.144 0.000 1.019 92 T CA 0.695 62.702 62.100 -0.155 0.000 1.152 92 T CB 0.534 69.317 68.868 -0.142 0.000 0.966 92 T HN 0.873 nan 8.240 nan 0.000 0.540 93 T N 0.735 115.187 114.554 -0.170 0.000 3.043 93 T HA -0.126 4.245 4.350 0.035 0.000 0.263 93 T C 1.818 176.453 174.700 -0.109 0.000 1.094 93 T CA 0.291 62.313 62.100 -0.131 0.000 1.127 93 T CB -0.134 68.663 68.868 -0.118 0.000 0.905 93 T HN 0.638 nan 8.240 nan 0.000 0.490 94 Q N 1.063 120.786 119.800 -0.128 0.000 2.224 94 Q HA 0.130 4.491 4.340 0.035 0.000 0.203 94 Q C 2.246 178.202 176.000 -0.073 0.000 0.970 94 Q CA 1.501 57.245 55.803 -0.097 0.000 0.865 94 Q CB -0.657 28.014 28.738 -0.111 0.000 0.922 94 Q HN 0.709 nan 8.270 nan 0.000 0.445 95 A N 1.218 123.994 122.820 -0.074 0.000 2.169 95 A HA 0.047 4.388 4.320 0.035 0.000 0.210 95 A C 2.158 179.723 177.584 -0.032 0.000 1.168 95 A CA 0.484 52.491 52.037 -0.050 0.000 0.813 95 A CB -0.295 18.678 19.000 -0.046 0.000 0.861 95 A HN 0.287 nan 8.150 nan 0.000 0.481 96 R N 0.938 121.413 120.500 -0.043 0.000 2.080 96 R HA -0.098 4.263 4.340 0.035 0.000 0.236 96 R C -0.828 175.472 176.300 0.000 0.000 1.137 96 R CA 2.308 58.393 56.100 -0.026 0.000 0.943 96 R CB -1.035 29.219 30.300 -0.076 0.000 0.846 96 R HN 0.403 nan 8.270 nan 0.000 0.431 97 P HA -0.033 nan 4.420 nan 0.000 0.223 97 P C 1.094 178.388 177.300 -0.009 0.000 1.151 97 P CA 1.788 64.883 63.100 -0.009 0.000 0.787 97 P CB -0.214 31.475 31.700 -0.018 0.000 0.788 98 G N 0.661 109.451 108.800 -0.017 0.000 2.404 98 G HA2 -0.179 3.802 3.960 0.035 0.000 0.215 98 G HA3 -0.179 3.802 3.960 0.035 0.000 0.215 98 G C 1.467 176.347 174.900 -0.033 0.000 1.174 98 G CA 0.379 45.463 45.100 -0.027 0.000 0.780 98 G HN 0.105 nan 8.290 nan 0.000 0.537 99 L N 0.591 121.806 121.223 -0.013 0.000 2.046 99 L HA 0.080 4.441 4.340 0.035 0.000 0.208 99 L C 2.975 179.822 176.870 -0.038 0.000 1.077 99 L CA 0.990 55.808 54.840 -0.037 0.000 0.747 99 L CB -1.273 40.830 42.059 0.074 0.000 0.896 99 L HN 0.224 nan 8.230 nan 0.000 0.432 100 L N -1.126 120.155 121.223 0.096 0.000 2.017 100 L HA -0.231 4.130 4.340 0.035 0.000 0.208 100 L C 2.465 179.352 176.870 0.027 0.000 1.073 100 L CA 1.535 56.451 54.840 0.127 0.000 0.745 100 L CB -1.154 40.966 42.059 0.102 0.000 0.894 100 L HN 0.235 nan 8.230 nan 0.000 0.432 101 T N -1.004 113.544 114.554 -0.009 0.000 2.665 101 T HA -0.316 4.055 4.350 0.035 0.000 0.268 101 T C 1.900 176.567 174.700 -0.055 0.000 1.035 101 T CA 1.600 63.681 62.100 -0.031 0.000 1.151 101 T CB -0.238 68.609 68.868 -0.035 0.000 0.862 101 T HN 0.341 nan 8.240 nan 0.000 0.438 102 Q N -0.057 119.689 119.800 -0.089 0.000 2.167 102 Q HA -0.050 4.311 4.340 0.035 0.000 0.202 102 Q C 2.512 178.417 176.000 -0.158 0.000 0.970 102 Q CA 1.179 56.908 55.803 -0.124 0.000 0.855 102 Q CB -0.190 28.456 28.738 -0.153 0.000 0.911 102 Q HN 0.580 nan 8.270 nan 0.000 0.438 103 A N 0.525 123.228 122.820 -0.195 0.000 1.872 103 A HA -0.140 4.201 4.320 0.035 0.000 0.214 103 A C 1.906 179.470 177.584 -0.034 0.000 1.187 103 A CA 1.002 52.946 52.037 -0.156 0.000 0.614 103 A CB -0.494 18.445 19.000 -0.103 0.000 0.826 103 A HN 0.370 nan 8.150 nan 0.000 0.442 104 I N 0.063 120.631 120.570 -0.004 0.000 2.179 104 I HA -0.208 3.983 4.170 0.035 0.000 0.242 104 I C 1.114 177.217 176.117 -0.023 0.000 1.088 104 I CA 0.965 62.268 61.300 0.004 0.000 1.357 104 I CB -0.506 37.496 38.000 0.004 0.000 1.051 104 I HN 0.172 nan 8.210 nan 0.000 0.409 105 N N 0.950 119.627 118.700 -0.038 0.000 2.668 105 N HA 0.002 4.763 4.740 0.035 0.000 0.201 105 N C 0.759 176.241 175.510 -0.048 0.000 1.408 105 N CA 0.811 53.835 53.050 -0.042 0.000 0.905 105 N CB 0.260 38.719 38.487 -0.047 0.000 1.093 105 N HN 0.446 nan 8.380 nan 0.000 0.453 106 A N -2.046 120.745 122.820 -0.049 0.000 2.591 106 A HA 0.502 4.844 4.320 0.035 0.000 0.204 106 A C 1.123 178.677 177.584 -0.050 0.000 1.410 106 A CA 0.418 52.424 52.037 -0.052 0.000 1.065 106 A CB 0.191 19.151 19.000 -0.068 0.000 1.362 106 A HN 0.151 nan 8.150 nan 0.000 0.566 107 G N 0.445 109.213 108.800 -0.053 0.000 2.164 107 G HA2 -0.152 3.829 3.960 0.035 0.000 0.212 107 G HA3 -0.152 3.829 3.960 0.035 0.000 0.212 107 G C -0.344 174.480 174.900 -0.126 0.000 1.031 107 G CA 0.120 45.172 45.100 -0.080 0.000 0.730 107 G HN 0.350 nan 8.290 nan 0.000 0.501 108 K N 0.979 121.337 120.400 -0.069 0.000 2.185 108 K HA 0.408 4.749 4.320 0.035 0.000 0.269 108 K C 0.292 176.909 176.600 0.027 0.000 0.987 108 K CA -0.826 55.442 56.287 -0.031 0.000 0.865 108 K CB 0.985 33.535 32.500 0.083 0.000 1.090 108 K HN 0.387 nan 8.250 nan 0.000 0.450 109 H N 0.682 119.854 119.070 0.170 0.000 2.771 109 H HA 0.127 4.704 4.556 0.034 0.000 0.364 109 H C -0.157 175.395 175.328 0.372 0.000 1.133 109 H CA -0.038 56.155 56.048 0.242 0.000 1.423 109 H CB 0.794 30.646 29.762 0.151 0.000 1.425 109 H HN 0.087 nan 8.280 nan 0.000 0.606 110 V N 3.783 124.049 119.914 0.586 0.000 2.525 110 V HA 0.141 4.282 4.120 0.035 0.000 0.299 110 V C -1.103 175.160 176.094 0.283 0.000 1.034 110 V CA -0.647 61.914 62.300 0.435 0.000 0.863 110 V CB 1.536 33.562 31.823 0.340 0.000 0.999 110 V HN 0.603 nan 8.190 nan 0.000 0.423 111 Y N 5.196 125.491 120.300 -0.008 0.000 2.462 111 Y HA 0.780 5.351 4.550 0.035 0.000 0.346 111 Y C -0.137 175.690 175.900 -0.123 0.000 0.976 111 Y CA -0.989 56.944 58.100 -0.278 0.000 1.044 111 Y CB 1.867 40.033 38.460 -0.490 0.000 1.230 111 Y HN 0.908 nan 8.280 nan 0.000 0.455 112 C N 4.384 123.316 119.300 -0.612 0.000 3.239 112 C HA 0.616 5.097 4.460 0.035 0.000 0.317 112 C C -0.817 173.849 174.990 -0.540 0.000 1.310 112 C CA -0.819 57.842 59.018 -0.595 0.000 1.371 112 C CB 1.646 29.147 27.740 -0.398 0.000 1.714 112 C HN 0.859 nan 8.230 nan 0.000 0.473 113 E N 1.071 120.998 120.200 -0.456 0.000 2.405 113 E HA 0.465 4.836 4.350 0.035 0.000 0.253 113 E C 0.268 176.773 176.600 -0.158 0.000 1.257 113 E CA 0.090 56.361 56.400 -0.215 0.000 0.960 113 E CB 0.756 30.372 29.700 -0.140 0.000 1.077 113 E HN 0.976 nan 8.360 nan 0.000 0.512 114 K N 2.244 122.611 120.400 -0.055 0.000 2.234 114 K HA 0.362 4.703 4.320 0.035 0.000 0.282 114 K C -2.178 174.396 176.600 -0.044 0.000 1.039 114 K CA -1.381 54.867 56.287 -0.065 0.000 0.928 114 K CB 0.050 32.517 32.500 -0.055 0.000 1.039 114 K HN 0.282 nan 8.250 nan 0.000 0.470 115 P HA 0.441 nan 4.420 nan 0.000 0.284 115 P C 0.631 177.885 177.300 -0.077 0.000 1.287 115 P CA -0.717 62.338 63.100 -0.075 0.000 0.824 115 P CB 0.796 32.463 31.700 -0.055 0.000 1.180 116 I N -3.225 117.309 120.570 -0.060 0.000 3.226 116 I HA 0.429 4.620 4.170 0.035 0.000 0.277 116 I C 0.583 176.681 176.117 -0.031 0.000 1.243 116 I CA 0.257 61.525 61.300 -0.053 0.000 1.459 116 I CB -0.066 37.914 38.000 -0.032 0.000 1.093 116 I HN 0.248 nan 8.210 nan 0.000 0.453 117 A N 0.452 123.263 122.820 -0.016 0.000 2.588 117 A HA 0.592 4.933 4.320 0.035 0.000 0.290 117 A C 0.397 177.980 177.584 -0.002 0.000 1.136 117 A CA -0.049 51.984 52.037 -0.006 0.000 0.681 117 A CB 0.784 19.792 19.000 0.015 0.000 1.282 117 A HN 0.117 nan 8.150 nan 0.000 0.421 118 T N 0.164 114.717 114.554 -0.002 0.000 3.065 118 T HA 0.200 4.571 4.350 0.035 0.000 0.252 118 T C 0.427 175.144 174.700 0.029 0.000 1.099 118 T CA 0.978 63.080 62.100 0.003 0.000 1.063 118 T CB -0.710 68.150 68.868 -0.014 0.000 0.948 118 T HN 0.947 nan 8.240 nan 0.000 0.506 119 N N -1.048 117.680 118.700 0.047 0.000 2.825 119 N HA 0.350 5.111 4.740 0.035 0.000 0.253 119 N C -0.008 175.591 175.510 0.149 0.000 1.426 119 N CA -0.941 52.162 53.050 0.088 0.000 0.851 119 N CB 0.285 38.811 38.487 0.065 0.000 1.470 119 N HN -0.191 nan 8.380 nan 0.000 0.517 120 F N 0.708 120.660 119.950 0.003 0.000 2.259 120 F HA 0.147 4.695 4.527 0.035 0.000 0.298 120 F C 1.704 177.507 175.800 0.005 0.000 1.088 120 F CA 1.375 59.379 58.000 0.007 0.000 1.358 120 F CB -0.220 38.789 39.000 0.015 0.000 1.040 120 F HN 0.556 nan 8.300 nan 0.000 0.505 121 E N 0.213 120.350 120.200 -0.105 0.000 2.106 121 E HA -0.228 4.143 4.350 0.035 0.000 0.192 121 E C 2.054 178.565 176.600 -0.148 0.000 0.984 121 E CA 1.292 57.564 56.400 -0.212 0.000 0.806 121 E CB -0.623 29.012 29.700 -0.107 0.000 0.750 121 E HN 0.591 nan 8.360 nan 0.000 0.458 122 E N 0.350 120.511 120.200 -0.065 0.000 2.158 122 E HA -0.003 4.368 4.350 0.035 0.000 0.191 122 E C 1.909 178.488 176.600 -0.035 0.000 0.982 122 E CA 0.668 57.043 56.400 -0.043 0.000 0.823 122 E CB 0.107 29.796 29.700 -0.018 0.000 0.766 122 E HN 0.208 nan 8.360 nan 0.000 0.468 123 A N 0.773 123.587 122.820 -0.010 0.000 1.872 123 A HA -0.117 4.224 4.320 0.035 0.000 0.214 123 A C 2.029 179.604 177.584 -0.015 0.000 1.187 123 A CA 0.737 52.786 52.037 0.021 0.000 0.614 123 A CB -0.566 18.500 19.000 0.111 0.000 0.826 123 A HN 0.311 nan 8.150 nan 0.000 0.442 124 L N 0.674 121.840 121.223 -0.096 0.000 2.127 124 L HA -0.180 4.181 4.340 0.035 0.000 0.211 124 L C 2.341 179.144 176.870 -0.110 0.000 1.089 124 L CA 2.549 57.300 54.840 -0.149 0.000 0.757 124 L CB -0.558 41.251 42.059 -0.418 0.000 0.899 124 L HN 0.686 nan 8.230 nan 0.000 0.434 125 E N -1.228 118.908 120.200 -0.106 0.000 2.107 125 E HA -0.135 4.237 4.350 0.035 0.000 0.191 125 E C 1.926 178.490 176.600 -0.059 0.000 0.982 125 E CA 1.412 57.765 56.400 -0.079 0.000 0.809 125 E CB -0.029 29.627 29.700 -0.074 0.000 0.756 125 E HN 0.357 nan 8.360 nan 0.000 0.459 126 V N 1.156 121.040 119.914 -0.050 0.000 2.379 126 V HA -0.191 3.950 4.120 0.035 0.000 0.245 126 V C 2.565 178.618 176.094 -0.069 0.000 1.044 126 V CA 1.257 63.530 62.300 -0.045 0.000 1.036 126 V CB -0.075 31.733 31.823 -0.025 0.000 0.664 126 V HN 0.172 nan 8.190 nan 0.000 0.453 127 V N -0.132 119.747 119.914 -0.058 0.000 2.295 127 V HA -0.279 3.862 4.120 0.035 0.000 0.246 127 V C 2.430 178.464 176.094 -0.100 0.000 1.049 127 V CA 2.044 64.296 62.300 -0.080 0.000 1.024 127 V CB -0.723 31.105 31.823 0.008 0.000 0.648 127 V HN 0.503 nan 8.190 nan 0.000 0.447 128 K N -0.440 119.925 120.400 -0.059 0.000 2.147 128 K HA -0.165 4.176 4.320 0.035 0.000 0.205 128 K C 2.102 178.671 176.600 -0.052 0.000 1.049 128 K CA 1.340 57.600 56.287 -0.045 0.000 0.936 128 K CB -0.342 32.135 32.500 -0.038 0.000 0.722 128 K HN 0.319 nan 8.250 nan 0.000 0.446 129 L N 1.000 122.186 121.223 -0.062 0.000 2.046 129 L HA -0.115 4.246 4.340 0.035 0.000 0.208 129 L C 2.196 179.028 176.870 -0.064 0.000 1.077 129 L CA 1.792 56.600 54.840 -0.053 0.000 0.747 129 L CB -0.610 41.420 42.059 -0.048 0.000 0.896 129 L HN 0.080 nan 8.230 nan 0.000 0.432 130 A N -0.217 122.530 122.820 -0.122 0.000 1.908 130 A HA -0.230 4.111 4.320 0.035 0.000 0.218 130 A C 2.057 179.585 177.584 -0.093 0.000 1.181 130 A CA 1.956 53.894 52.037 -0.166 0.000 0.627 130 A CB -0.859 17.859 19.000 -0.469 0.000 0.818 130 A HN 0.649 nan 8.150 nan 0.000 0.445 131 N N 0.217 118.865 118.700 -0.086 0.000 2.381 131 N HA -0.068 4.693 4.740 0.035 0.000 0.182 131 N C 1.815 177.342 175.510 0.029 0.000 1.025 131 N CA 1.364 54.430 53.050 0.026 0.000 0.888 131 N CB -0.251 38.262 38.487 0.044 0.000 0.965 131 N HN 0.491 nan 8.380 nan 0.000 0.438 132 S N 1.005 116.707 115.700 0.003 0.000 2.357 132 S HA 0.050 4.541 4.470 0.035 0.000 0.221 132 S C 1.671 176.277 174.600 0.011 0.000 1.031 132 S CA 0.747 58.950 58.200 0.005 0.000 0.982 132 S CB 0.096 63.291 63.200 -0.008 0.000 0.853 132 S HN 0.313 nan 8.310 nan 0.000 0.458 133 K N 0.670 121.075 120.400 0.008 0.000 2.432 133 K HA 0.111 4.452 4.320 0.035 0.000 0.196 133 K C 1.138 177.756 176.600 0.030 0.000 1.038 133 K CA 0.602 56.895 56.287 0.011 0.000 0.986 133 K CB -0.202 32.299 32.500 0.001 0.000 0.782 133 K HN 0.482 nan 8.250 nan 0.000 0.485 134 G N 2.423 111.256 108.800 0.055 0.000 2.221 134 G HA2 -0.247 3.735 3.960 0.035 0.000 0.265 134 G HA3 -0.247 3.735 3.960 0.035 0.000 0.265 134 G C 0.255 175.229 174.900 0.123 0.000 1.041 134 G CA 0.433 45.584 45.100 0.085 0.000 0.807 134 G HN 0.240 nan 8.290 nan 0.000 0.502 135 V N -3.271 116.736 119.914 0.155 0.000 2.834 135 V HA 0.772 4.913 4.120 0.035 0.000 0.301 135 V C 0.572 176.915 176.094 0.414 0.000 1.066 135 V CA -1.544 60.913 62.300 0.261 0.000 1.052 135 V CB 1.524 33.462 31.823 0.193 0.000 1.021 135 V HN 0.149 nan 8.190 nan 0.000 0.480 136 K N 3.733 124.430 120.400 0.495 0.000 2.249 136 K HA 0.406 4.747 4.320 0.035 0.000 0.280 136 K C -0.185 176.773 176.600 0.597 0.000 1.033 136 K CA 0.071 56.529 56.287 0.286 0.000 0.946 136 K CB 0.527 32.801 32.500 -0.377 0.000 1.005 136 K HN 1.174 nan 8.250 nan 0.000 0.469 137 H N -1.397 117.995 119.070 0.537 0.000 2.961 137 H HA 0.760 5.337 4.556 0.035 0.000 0.371 137 H C -0.486 175.068 175.328 0.377 0.000 1.190 137 H CA -1.104 55.210 56.048 0.442 0.000 1.138 137 H CB 1.815 31.735 29.762 0.263 0.000 1.816 137 H HN 0.629 nan 8.280 nan 0.000 0.551 138 G N -0.181 108.643 108.800 0.039 0.000 2.673 138 G HA2 0.451 4.432 3.960 0.035 0.000 0.292 138 G HA3 0.451 4.432 3.960 0.035 0.000 0.292 138 G C -1.639 173.128 174.900 -0.220 0.000 1.450 138 G CA -0.431 44.651 45.100 -0.030 0.000 0.837 138 G HN 0.749 nan 8.290 nan 0.000 0.505 139 T N -0.541 113.891 114.554 -0.203 0.000 2.933 139 T HA 0.521 4.892 4.350 0.035 0.000 0.305 139 T C -0.129 174.330 174.700 -0.401 0.000 1.092 139 T CA -0.338 61.522 62.100 -0.400 0.000 1.008 139 T CB 1.501 70.245 68.868 -0.207 0.000 1.102 139 T HN 0.756 nan 8.240 nan 0.000 0.469 140 V N 5.409 125.039 119.914 -0.474 0.000 2.673 140 V HA 0.228 4.369 4.120 0.035 0.000 0.303 140 V C 0.375 176.265 176.094 -0.341 0.000 1.046 140 V CA 0.269 62.401 62.300 -0.279 0.000 1.126 140 V CB 0.833 32.641 31.823 -0.024 0.000 0.934 140 V HN 0.816 nan 8.190 nan 0.000 0.487 141 Q N 2.871 122.385 119.800 -0.476 0.000 2.928 141 Q HA 0.146 4.507 4.340 0.035 0.000 0.353 141 Q C 0.495 176.268 176.000 -0.377 0.000 0.870 141 Q CA -0.370 54.902 55.803 -0.886 0.000 0.963 141 Q CB 0.878 28.701 28.738 -1.525 0.000 1.419 141 Q HN 1.014 nan 8.270 nan 0.000 0.396 142 D N 0.790 121.122 120.400 -0.114 0.000 2.097 142 D HA -0.211 4.450 4.640 0.035 0.000 0.195 142 D C 1.208 177.545 176.300 0.061 0.000 0.989 142 D CA 1.059 54.966 54.000 -0.155 0.000 0.827 142 D CB 0.333 40.922 40.800 -0.351 0.000 0.966 142 D HN -0.002 nan 8.370 nan 0.000 0.456 143 K N -0.310 120.215 120.400 0.210 0.000 2.144 143 K HA -0.096 4.245 4.320 0.035 0.000 0.209 143 K C 1.950 178.641 176.600 0.151 0.000 1.047 143 K CA 0.498 56.897 56.287 0.187 0.000 0.927 143 K CB -0.614 31.991 32.500 0.176 0.000 0.716 143 K HN 0.126 nan 8.250 nan 0.000 0.454 144 L N -0.735 120.587 121.223 0.166 0.000 2.376 144 L HA 0.009 4.370 4.340 0.035 0.000 0.219 144 L C 0.957 177.659 176.870 -0.279 0.000 1.133 144 L CA 1.409 56.196 54.840 -0.089 0.000 0.816 144 L CB -0.244 41.670 42.059 -0.242 0.000 0.933 144 L HN 0.105 nan 8.230 nan 0.000 0.449 145 F N -1.525 118.374 119.950 -0.084 0.000 2.695 145 F HA 0.190 4.739 4.527 0.037 0.000 0.303 145 F C 0.880 176.632 175.800 -0.080 0.000 1.091 145 F CA -0.535 57.420 58.000 -0.075 0.000 1.300 145 F CB -0.203 38.723 39.000 -0.123 0.000 1.071 145 F HN -0.223 nan 8.300 nan 0.000 0.578 146 L N 2.181 123.432 121.223 0.048 0.000 2.499 146 L HA 0.033 4.394 4.340 0.035 0.000 0.273 146 L C -1.199 175.592 176.870 -0.132 0.000 1.195 146 L CA -1.375 53.461 54.840 -0.007 0.000 0.882 146 L CB 0.280 42.361 42.059 0.038 0.000 1.133 146 L HN -0.115 nan 8.230 nan 0.000 0.483 147 P HA -0.161 nan 4.420 nan 0.000 0.217 147 P C 1.470 178.550 177.300 -0.366 0.000 1.148 147 P CA 1.341 64.021 63.100 -0.700 0.000 0.828 147 P CB 0.194 31.412 31.700 -0.804 0.000 0.783 148 G N -0.240 108.471 108.800 -0.148 0.000 2.440 148 G HA2 -0.221 3.760 3.960 0.035 0.000 0.218 148 G HA3 -0.221 3.760 3.960 0.035 0.000 0.218 148 G C 1.396 176.305 174.900 0.016 0.000 1.154 148 G CA 0.573 45.660 45.100 -0.021 0.000 0.767 148 G HN 0.251 nan 8.290 nan 0.000 0.552 149 L N -0.312 120.907 121.223 -0.008 0.000 2.341 149 L HA 0.110 4.471 4.340 0.035 0.000 0.214 149 L C 2.766 179.613 176.870 -0.038 0.000 1.115 149 L CA 0.463 55.290 54.840 -0.023 0.000 0.820 149 L CB -0.146 41.874 42.059 -0.065 0.000 0.944 149 L HN 0.170 nan 8.230 nan 0.000 0.452 150 K N 0.541 120.913 120.400 -0.047 0.000 2.148 150 K HA -0.125 4.216 4.320 0.035 0.000 0.204 150 K C 1.988 178.665 176.600 0.129 0.000 1.050 150 K CA 0.983 57.279 56.287 0.017 0.000 0.942 150 K CB 0.035 32.566 32.500 0.051 0.000 0.724 150 K HN 0.279 nan 8.250 nan 0.000 0.446 151 K N 0.646 121.118 120.400 0.121 0.000 2.097 151 K HA -0.054 4.287 4.320 0.035 0.000 0.205 151 K C 2.050 178.810 176.600 0.266 0.000 1.050 151 K CA 0.833 57.261 56.287 0.236 0.000 0.938 151 K CB -0.010 32.583 32.500 0.156 0.000 0.718 151 K HN 0.048 nan 8.250 nan 0.000 0.442 152 I N 1.330 122.018 120.570 0.195 0.000 2.179 152 I HA -0.237 3.955 4.170 0.035 0.000 0.242 152 I C 2.526 178.772 176.117 0.215 0.000 1.088 152 I CA 1.324 62.779 61.300 0.258 0.000 1.357 152 I CB -1.317 36.799 38.000 0.193 0.000 1.051 152 I HN 0.107 nan 8.210 nan 0.000 0.409 153 A N 0.834 123.717 122.820 0.104 0.000 1.908 153 A HA -0.282 4.059 4.320 0.035 0.000 0.218 153 A C 2.285 179.950 177.584 0.135 0.000 1.181 153 A CA 1.731 53.807 52.037 0.065 0.000 0.627 153 A CB -1.176 17.833 19.000 0.016 0.000 0.818 153 A HN 0.443 nan 8.150 nan 0.000 0.445 154 F N 0.445 120.428 119.950 0.054 0.000 2.216 154 F HA -0.091 4.458 4.527 0.035 0.000 0.300 154 F C 1.708 177.538 175.800 0.051 0.000 1.085 154 F CA 1.530 59.560 58.000 0.051 0.000 1.326 154 F CB -0.253 38.777 39.000 0.050 0.000 1.027 154 F HN 0.136 nan 8.300 nan 0.000 0.497 155 L N 0.219 121.284 121.223 -0.263 0.000 2.095 155 L HA -0.101 4.260 4.340 0.035 0.000 0.204 155 L C 2.783 179.561 176.870 -0.154 0.000 1.080 155 L CA 1.439 56.022 54.840 -0.429 0.000 0.759 155 L CB -0.751 41.074 42.059 -0.391 0.000 0.914 155 L HN 0.115 nan 8.230 nan 0.000 0.439 156 R N 0.542 121.161 120.500 0.198 0.000 2.097 156 R HA -0.229 4.132 4.340 0.035 0.000 0.236 156 R C 1.860 178.204 176.300 0.075 0.000 1.135 156 R CA 2.302 58.572 56.100 0.284 0.000 0.934 156 R CB -0.446 29.991 30.300 0.228 0.000 0.846 156 R HN 0.253 nan 8.270 nan 0.000 0.431 157 D N 0.324 120.727 120.400 0.004 0.000 2.133 157 D HA -0.142 4.519 4.640 0.035 0.000 0.195 157 D C 1.817 178.084 176.300 -0.056 0.000 0.997 157 D CA 2.033 56.026 54.000 -0.012 0.000 0.840 157 D CB -0.185 40.627 40.800 0.021 0.000 0.947 157 D HN 0.479 nan 8.370 nan 0.000 0.452 158 S N -1.290 114.299 115.700 -0.185 0.000 2.593 158 S HA 0.304 4.795 4.470 0.035 0.000 0.217 158 S C 1.590 176.133 174.600 -0.095 0.000 0.966 158 S CA 0.591 58.679 58.200 -0.187 0.000 0.914 158 S CB 0.537 63.476 63.200 -0.436 0.000 0.776 158 S HN 0.323 nan 8.310 nan 0.000 0.523 159 G N 0.913 109.685 108.800 -0.047 0.000 2.143 159 G HA2 -0.338 3.644 3.960 0.035 0.000 0.249 159 G HA3 -0.338 3.644 3.960 0.035 0.000 0.249 159 G C 0.235 175.133 174.900 -0.003 0.000 0.981 159 G CA 0.219 45.322 45.100 0.004 0.000 0.665 159 G HN 0.573 nan 8.290 nan 0.000 0.528 160 F N 0.660 120.472 119.950 -0.229 0.000 2.134 160 F HA 0.130 4.678 4.527 0.035 0.000 0.299 160 F C 2.174 177.831 175.800 -0.237 0.000 1.097 160 F CA 2.215 60.027 58.000 -0.314 0.000 1.264 160 F CB -0.229 38.436 39.000 -0.557 0.000 1.001 160 F HN 0.149 nan 8.300 nan 0.000 0.479 161 F N 0.542 120.469 119.950 -0.037 0.000 2.407 161 F HA 0.213 4.761 4.527 0.035 0.000 0.299 161 F C 2.098 177.776 175.800 -0.203 0.000 1.097 161 F CA 0.796 58.731 58.000 -0.109 0.000 1.422 161 F CB -1.112 37.922 39.000 0.056 0.000 1.067 161 F HN 0.251 nan 8.300 nan 0.000 0.539 162 G N 0.360 109.121 108.800 -0.065 0.000 2.543 162 G HA2 -0.382 3.599 3.960 0.035 0.000 0.286 162 G HA3 -0.382 3.599 3.960 0.035 0.000 0.286 162 G C 0.325 175.136 174.900 -0.149 0.000 1.153 162 G CA 0.148 45.041 45.100 -0.346 0.000 0.968 162 G HN 0.447 nan 8.290 nan 0.000 0.544 163 R N 0.851 121.235 120.500 -0.194 0.000 2.202 163 R HA 0.542 4.903 4.340 0.035 0.000 0.334 163 R C 0.760 177.032 176.300 -0.047 0.000 1.036 163 R CA -0.664 55.384 56.100 -0.087 0.000 0.878 163 R CB -0.073 30.170 30.300 -0.095 0.000 1.067 163 R HN 0.448 nan 8.270 nan 0.000 0.457 164 I N 6.366 126.922 120.570 -0.024 0.000 2.710 164 I HA -0.149 4.042 4.170 0.035 0.000 0.286 164 I C 0.992 177.057 176.117 -0.086 0.000 1.181 164 I CA 0.398 61.645 61.300 -0.088 0.000 1.430 164 I CB 0.718 38.647 38.000 -0.119 0.000 1.367 164 I HN 0.757 nan 8.210 nan 0.000 0.577 165 L N 4.493 125.654 121.223 -0.104 0.000 2.519 165 L HA 0.179 4.540 4.340 0.035 0.000 0.194 165 L C 0.428 177.242 176.870 -0.093 0.000 1.072 165 L CA 0.319 55.113 54.840 -0.076 0.000 0.845 165 L CB 0.093 42.123 42.059 -0.049 0.000 1.138 165 L HN 0.734 nan 8.230 nan 0.000 0.487 166 S N -0.998 114.626 115.700 -0.128 0.000 2.550 166 S HA 0.687 5.178 4.470 0.035 0.000 0.270 166 S C -0.951 173.514 174.600 -0.226 0.000 1.145 166 S CA -0.735 57.383 58.200 -0.136 0.000 0.852 166 S CB 2.560 65.720 63.200 -0.067 0.000 1.119 166 S HN -0.176 nan 8.310 nan 0.000 0.465 167 V N 1.485 121.247 119.914 -0.254 0.000 2.487 167 V HA 0.606 4.747 4.120 0.035 0.000 0.298 167 V C -0.340 175.681 176.094 -0.122 0.000 1.028 167 V CA -0.601 61.501 62.300 -0.331 0.000 0.860 167 V CB 1.639 33.028 31.823 -0.722 0.000 0.991 167 V HN 0.890 nan 8.190 nan 0.000 0.427 168 R N 2.398 122.860 120.500 -0.064 0.000 2.360 168 R HA 0.682 5.043 4.340 0.035 0.000 0.318 168 R C 0.080 176.309 176.300 -0.118 0.000 0.950 168 R CA -0.229 55.846 56.100 -0.041 0.000 0.837 168 R CB 1.922 32.206 30.300 -0.028 0.000 1.165 168 R HN 0.931 nan 8.270 nan 0.000 0.458 169 G N 1.778 110.417 108.800 -0.269 0.000 2.452 169 G HA2 0.405 4.387 3.960 0.035 0.000 0.324 169 G HA3 0.405 4.387 3.960 0.035 0.000 0.324 169 G C -0.913 173.664 174.900 -0.539 0.000 1.214 169 G CA -0.309 44.338 45.100 -0.755 0.000 0.947 169 G HN 0.397 nan 8.290 nan 0.000 0.478 170 E N 1.068 120.951 120.200 -0.529 0.000 2.255 170 E HA 0.246 4.617 4.350 0.035 0.000 0.256 170 E C -1.799 174.689 176.600 -0.187 0.000 0.887 170 E CA -0.502 55.733 56.400 -0.275 0.000 0.782 170 E CB 2.468 32.070 29.700 -0.162 0.000 1.214 170 E HN 0.363 nan 8.360 nan 0.000 0.417 171 F N 1.899 121.678 119.950 -0.286 0.000 2.495 171 F HA 0.679 5.226 4.527 0.035 0.000 0.327 171 F C 0.476 176.167 175.800 -0.182 0.000 1.103 171 F CA 0.399 58.298 58.000 -0.168 0.000 0.949 171 F CB 1.448 40.434 39.000 -0.025 0.000 1.142 171 F HN 0.600 nan 8.300 nan 0.000 0.457 172 G N 3.553 111.706 108.800 -1.079 0.000 2.422 172 G HA2 0.205 4.186 3.960 0.035 0.000 0.607 172 G HA3 0.205 4.186 3.960 0.035 0.000 0.607 172 G C -1.983 172.748 174.900 -0.283 0.000 1.270 172 G CA -0.359 44.075 45.100 -1.109 0.000 0.992 172 G HN 1.622 nan 8.290 nan 0.000 0.499 173 Y N -4.618 115.568 120.300 -0.189 0.000 2.779 173 Y HA 0.665 5.236 4.550 0.035 0.000 0.340 173 Y C -0.765 175.178 175.900 0.072 0.000 1.252 173 Y CA -1.931 56.161 58.100 -0.013 0.000 1.072 173 Y CB 0.791 39.256 38.460 0.009 0.000 1.343 173 Y HN 0.988 nan 8.280 nan 0.000 0.450 174 W N 3.914 125.229 121.300 0.024 0.000 2.585 174 W HA 0.504 5.185 4.660 0.035 0.000 0.337 174 W C -1.190 175.153 176.519 -0.293 0.000 1.226 174 W CA -0.425 56.805 57.345 -0.192 0.000 1.463 174 W CB 0.921 30.186 29.460 -0.324 0.000 1.458 174 W HN 0.441 nan 8.180 nan 0.000 0.458 175 V N 8.430 128.059 119.914 -0.474 0.000 2.470 175 V HA -0.019 4.122 4.120 0.035 0.000 0.276 175 V C 0.433 176.292 176.094 -0.391 0.000 1.040 175 V CA -0.226 61.881 62.300 -0.321 0.000 1.008 175 V CB -0.150 31.467 31.823 -0.344 0.000 0.990 175 V HN 0.182 nan 8.190 nan 0.000 0.477 176 F N 3.233 123.246 119.950 0.105 0.000 2.518 176 F HA 0.137 4.685 4.527 0.035 0.000 0.359 176 F C 1.457 177.275 175.800 0.030 0.000 1.118 176 F CA -0.051 58.074 58.000 0.209 0.000 1.287 176 F CB 0.525 39.663 39.000 0.230 0.000 1.132 176 F HN 0.552 nan 8.300 nan 0.000 0.587 177 E N 1.119 121.492 120.200 0.288 0.000 2.268 177 E HA 0.087 4.458 4.350 0.035 0.000 0.195 177 E C 1.862 178.557 176.600 0.159 0.000 0.995 177 E CA 1.133 57.596 56.400 0.104 0.000 0.836 177 E CB -0.084 29.702 29.700 0.144 0.000 0.763 177 E HN 0.942 nan 8.360 nan 0.000 0.491 178 G N -0.860 108.031 108.800 0.151 0.000 2.278 178 G HA2 -0.241 3.740 3.960 0.035 0.000 0.210 178 G HA3 -0.241 3.740 3.960 0.035 0.000 0.210 178 G C 1.184 175.884 174.900 -0.334 0.000 1.000 178 G CA 0.101 45.231 45.100 0.050 0.000 0.635 178 G HN 0.459 nan 8.290 nan 0.000 0.495 179 G N 0.303 108.770 108.800 -0.554 0.000 2.587 179 G HA2 -0.070 3.911 3.960 0.035 0.000 0.217 179 G HA3 -0.070 3.911 3.960 0.035 0.000 0.217 179 G C 1.425 175.733 174.900 -0.988 0.000 1.240 179 G CA 1.737 46.093 45.100 -1.241 0.000 0.794 179 G HN 0.674 nan 8.290 nan 0.000 0.580 180 W N -0.036 121.164 121.300 -0.166 0.000 2.640 180 W HA 0.416 5.097 4.660 0.035 0.000 0.271 180 W C 1.438 177.854 176.519 -0.172 0.000 1.218 180 W CA -0.410 56.845 57.345 -0.151 0.000 1.382 180 W CB 0.477 29.872 29.460 -0.109 0.000 1.067 180 W HN 0.080 nan 8.180 nan 0.000 0.590 181 Q N 0.954 120.742 119.800 -0.019 0.000 2.345 181 Q HA 0.214 4.575 4.340 0.035 0.000 0.268 181 Q C -0.710 175.237 176.000 -0.089 0.000 1.054 181 Q CA -0.824 54.874 55.803 -0.174 0.000 0.835 181 Q CB 2.470 30.847 28.738 -0.602 0.000 1.339 181 Q HN -0.048 nan 8.270 nan 0.000 0.447 182 E N 0.936 121.100 120.200 -0.060 0.000 2.376 182 E HA 0.210 4.581 4.350 0.035 0.000 0.266 182 E C -0.774 175.891 176.600 0.109 0.000 1.009 182 E CA -0.294 56.119 56.400 0.021 0.000 0.902 182 E CB 0.711 30.424 29.700 0.021 0.000 0.972 182 E HN 0.627 nan 8.360 nan 0.000 0.439 183 A N 4.148 127.050 122.820 0.138 0.000 2.540 183 A HA -0.057 4.284 4.320 0.035 0.000 0.239 183 A C 0.630 178.304 177.584 0.150 0.000 1.061 183 A CA 0.024 52.161 52.037 0.167 0.000 0.758 183 A CB 0.391 19.453 19.000 0.103 0.000 0.991 183 A HN 0.801 nan 8.150 nan 0.000 0.502 184 Q N 0.663 120.573 119.800 0.184 0.000 2.297 184 Q HA -0.002 4.359 4.340 0.035 0.000 0.204 184 Q C 0.408 176.448 176.000 0.066 0.000 0.962 184 Q CA 1.189 57.084 55.803 0.154 0.000 0.879 184 Q CB 0.093 28.976 28.738 0.242 0.000 0.947 184 Q HN 0.722 nan 8.270 nan 0.000 0.462 185 R N 0.394 120.895 120.500 0.002 0.000 2.711 185 R HA 0.425 4.786 4.340 0.035 0.000 0.284 185 R C -2.591 173.679 176.300 -0.050 0.000 0.968 185 R CA -2.270 53.774 56.100 -0.094 0.000 0.924 185 R CB 0.954 31.065 30.300 -0.315 0.000 1.162 185 R HN -0.110 nan 8.270 nan 0.000 0.465 186 P HA -0.047 nan 4.420 nan 0.000 0.266 186 P C 0.406 177.601 177.300 -0.175 0.000 1.195 186 P CA 0.113 63.171 63.100 -0.071 0.000 0.768 186 P CB 0.736 32.446 31.700 0.016 0.000 0.838 187 S N 2.184 117.889 115.700 0.009 0.000 2.442 187 S HA -0.142 4.349 4.470 0.035 0.000 0.236 187 S C 1.637 176.210 174.600 -0.045 0.000 1.007 187 S CA 0.367 58.616 58.200 0.082 0.000 0.965 187 S CB -1.094 62.093 63.200 -0.022 0.000 0.773 187 S HN 0.722 nan 8.310 nan 0.000 0.504 188 W N 2.485 123.737 121.300 -0.081 0.000 2.421 188 W HA 0.050 4.731 4.660 0.035 0.000 0.270 188 W C 0.928 177.362 176.519 -0.143 0.000 1.233 188 W CA 0.406 57.681 57.345 -0.115 0.000 1.226 188 W CB -1.160 28.242 29.460 -0.096 0.000 1.121 188 W HN 0.254 nan 8.180 nan 0.000 0.579 189 N N 0.550 118.675 118.700 -0.959 0.000 2.519 189 N HA -0.159 4.602 4.740 0.035 0.000 0.186 189 N C 0.265 175.211 175.510 -0.940 0.000 1.062 189 N CA 1.244 53.570 53.050 -1.206 0.000 0.910 189 N CB -0.387 37.116 38.487 -1.640 0.000 0.958 189 N HN 0.324 nan 8.380 nan 0.000 0.445 190 Y N -0.178 120.071 120.300 -0.085 0.000 2.500 190 Y HA 0.326 4.897 4.550 0.035 0.000 0.246 190 Y C 0.277 176.260 175.900 0.138 0.000 1.146 190 Y CA -0.332 57.802 58.100 0.057 0.000 1.230 190 Y CB 0.604 39.132 38.460 0.113 0.000 1.214 190 Y HN -0.259 nan 8.280 nan 0.000 0.526 191 R N 0.563 121.160 120.500 0.162 0.000 2.387 191 R HA 0.153 4.514 4.340 0.035 0.000 0.314 191 R C 0.075 176.446 176.300 0.118 0.000 0.958 191 R CA -0.298 55.887 56.100 0.142 0.000 0.846 191 R CB 1.390 31.731 30.300 0.068 0.000 1.147 191 R HN 0.041 nan 8.270 nan 0.000 0.447 192 D N 2.239 122.705 120.400 0.110 0.000 2.144 192 D HA -0.184 4.477 4.640 0.035 0.000 0.200 192 D C 1.580 177.927 176.300 0.078 0.000 0.978 192 D CA 1.303 55.360 54.000 0.095 0.000 0.833 192 D CB 0.514 41.363 40.800 0.081 0.000 0.961 192 D HN 0.649 nan 8.370 nan 0.000 0.470 193 E N -0.132 120.107 120.200 0.064 0.000 2.409 193 E HA -0.164 4.207 4.350 0.035 0.000 0.198 193 E C 0.314 176.939 176.600 0.042 0.000 1.024 193 E CA 0.917 57.343 56.400 0.042 0.000 0.861 193 E CB -0.116 29.601 29.700 0.030 0.000 0.788 193 E HN 0.350 nan 8.360 nan 0.000 0.521 194 D N 0.294 120.740 120.400 0.077 0.000 2.402 194 D HA 0.172 4.834 4.640 0.035 0.000 0.216 194 D C 0.730 177.108 176.300 0.130 0.000 1.128 194 D CA 0.595 54.643 54.000 0.080 0.000 0.833 194 D CB 0.796 41.667 40.800 0.120 0.000 0.971 194 D HN 0.374 nan 8.370 nan 0.000 0.503 195 G N 0.843 109.727 108.800 0.141 0.000 2.149 195 G HA2 -0.166 3.815 3.960 0.035 0.000 0.235 195 G HA3 -0.166 3.815 3.960 0.035 0.000 0.235 195 G C 0.688 175.773 174.900 0.308 0.000 1.018 195 G CA -0.110 45.090 45.100 0.166 0.000 0.728 195 G HN 0.540 nan 8.290 nan 0.000 0.508 196 G N -1.058 107.893 108.800 0.252 0.000 2.528 196 G HA2 0.892 4.873 3.960 0.035 0.000 0.289 196 G HA3 0.892 4.873 3.960 0.035 0.000 0.289 196 G C 0.505 175.431 174.900 0.043 0.000 1.192 196 G CA 0.220 45.368 45.100 0.080 0.000 0.921 196 G HN 1.953 nan 8.290 nan 0.000 0.512 197 G N -0.998 107.782 108.800 -0.033 0.000 2.634 197 G HA2 0.056 4.037 3.960 0.035 0.000 0.568 197 G HA3 0.056 4.037 3.960 0.035 0.000 0.568 197 G C 0.391 175.327 174.900 0.061 0.000 1.495 197 G CA -0.061 45.070 45.100 0.052 0.000 0.903 197 G HN 0.982 nan 8.290 nan 0.000 0.646 198 I N 1.891 122.506 120.570 0.075 0.000 2.546 198 I HA 0.033 4.224 4.170 0.035 0.000 0.255 198 I C 2.319 178.407 176.117 -0.049 0.000 1.163 198 I CA 0.748 62.066 61.300 0.029 0.000 1.457 198 I CB -0.125 37.796 38.000 -0.131 0.000 1.092 198 I HN 0.643 nan 8.210 nan 0.000 0.434 199 I N -0.102 120.451 120.570 -0.028 0.000 2.133 199 I HA -0.270 3.921 4.170 0.035 0.000 0.238 199 I C 2.388 178.492 176.117 -0.021 0.000 1.074 199 I CA 0.934 62.220 61.300 -0.023 0.000 1.342 199 I CB -0.456 37.554 38.000 0.018 0.000 1.053 199 I HN 0.276 nan 8.210 nan 0.000 0.404 200 L N 1.094 122.329 121.223 0.020 0.000 2.013 200 L HA -0.207 4.154 4.340 0.035 0.000 0.212 200 L C 1.240 178.086 176.870 -0.040 0.000 1.073 200 L CA 1.810 56.656 54.840 0.011 0.000 0.753 200 L CB -0.848 41.243 42.059 0.054 0.000 0.890 200 L HN 0.244 nan 8.230 nan 0.000 0.432 204 C N 0.777 119.873 119.300 -0.339 0.000 2.425 204 C HA -0.138 4.343 4.460 0.035 0.000 0.277 204 C C 2.578 177.301 174.990 -0.445 0.000 1.280 204 C CA 1.860 60.686 59.018 -0.319 0.000 1.744 204 C CB -0.981 26.575 27.740 -0.306 0.000 1.989 204 C HN 0.684 nan 8.230 nan 0.000 0.491 205 H N -1.437 117.260 119.070 -0.622 0.000 2.363 205 H HA -0.104 4.473 4.556 0.035 0.000 0.301 205 H C 2.226 176.998 175.328 -0.926 0.000 1.074 205 H CA 1.990 57.501 56.048 -0.895 0.000 1.354 205 H CB -0.734 28.413 29.762 -1.026 0.000 1.397 205 H HN 0.746 nan 8.280 nan 0.000 0.516 206 W N 1.290 122.359 121.300 -0.384 0.000 2.374 206 W HA -0.151 4.531 4.660 0.036 0.000 0.288 206 W C 2.735 178.981 176.519 -0.455 0.000 1.218 206 W CA 0.174 57.265 57.345 -0.424 0.000 1.245 206 W CB -0.103 29.117 29.460 -0.401 0.000 1.126 206 W HN 0.062 nan 8.180 nan 0.000 0.545 207 R N 1.622 122.019 120.500 -0.171 0.000 2.096 207 R HA -0.272 4.089 4.340 0.035 0.000 0.240 207 R C 2.106 178.374 176.300 -0.053 0.000 1.139 207 R CA 2.574 58.611 56.100 -0.105 0.000 0.952 207 R CB -1.396 28.878 30.300 -0.043 0.000 0.854 207 R HN 0.497 nan 8.270 nan 0.000 0.436 208 Y N -1.950 118.320 120.300 -0.051 0.000 2.365 208 Y HA 0.194 4.765 4.550 0.035 0.000 0.293 208 Y C 1.871 177.719 175.900 -0.086 0.000 1.119 208 Y CA 0.358 58.420 58.100 -0.063 0.000 1.203 208 Y CB -0.884 37.521 38.460 -0.091 0.000 1.026 208 Y HN -0.144 nan 8.280 nan 0.000 0.549 209 V N 1.604 121.349 119.914 -0.280 0.000 2.287 209 V HA -0.309 3.832 4.120 0.035 0.000 0.248 209 V C 2.519 178.494 176.094 -0.198 0.000 1.053 209 V CA 2.307 64.474 62.300 -0.223 0.000 1.027 209 V CB -0.740 30.946 31.823 -0.229 0.000 0.646 209 V HN 0.503 nan 8.190 nan 0.000 0.447 210 L N -0.623 120.536 121.223 -0.106 0.000 2.072 210 L HA -0.111 4.250 4.340 0.035 0.000 0.205 210 L C 2.361 179.231 176.870 0.001 0.000 1.079 210 L CA 1.360 56.217 54.840 0.028 0.000 0.752 210 L CB -0.726 41.282 42.059 -0.084 0.000 0.906 210 L HN 0.290 nan 8.230 nan 0.000 0.436 211 D N 0.133 120.519 120.400 -0.024 0.000 2.123 211 D HA -0.164 4.497 4.640 0.035 0.000 0.196 211 D C 1.990 178.271 176.300 -0.031 0.000 0.992 211 D CA 1.117 55.117 54.000 -0.001 0.000 0.833 211 D CB -0.132 40.685 40.800 0.029 0.000 0.954 211 D HN 0.249 nan 8.370 nan 0.000 0.455 212 N N -0.305 118.358 118.700 -0.063 0.000 2.333 212 N HA 0.033 4.794 4.740 0.035 0.000 0.178 212 N C 1.848 177.230 175.510 -0.212 0.000 1.018 212 N CA 0.312 53.312 53.050 -0.085 0.000 0.882 212 N CB 0.364 38.842 38.487 -0.015 0.000 0.984 212 N HN 0.240 nan 8.380 nan 0.000 0.434 213 L N -1.257 119.700 121.223 -0.443 0.000 2.408 213 L HA 0.166 4.527 4.340 0.035 0.000 0.215 213 L C 0.919 177.350 176.870 -0.732 0.000 1.081 213 L CA 0.578 54.930 54.840 -0.813 0.000 0.840 213 L CB 0.082 41.198 42.059 -1.572 0.000 1.002 213 L HN -0.017 nan 8.230 nan 0.000 0.468 214 F N -0.858 119.039 119.950 -0.087 0.000 2.729 214 F HA 0.520 5.068 4.527 0.035 0.000 0.304 214 F C 0.927 176.690 175.800 -0.063 0.000 1.008 214 F CA -0.151 57.792 58.000 -0.096 0.000 1.188 214 F CB 0.443 39.367 39.000 -0.127 0.000 0.980 214 F HN -0.090 nan 8.300 nan 0.000 0.627 215 G N 0.506 109.372 108.800 0.110 0.000 2.329 215 G HA2 0.045 4.026 3.960 0.035 0.000 0.308 215 G HA3 0.045 4.026 3.960 0.035 0.000 0.308 215 G C -1.476 173.459 174.900 0.057 0.000 1.587 215 G CA -1.242 43.900 45.100 0.069 0.000 0.978 215 G HN 0.076 nan 8.290 nan 0.000 0.685 216 N N -0.553 118.173 118.700 0.043 0.000 2.492 216 N HA 0.301 5.062 4.740 0.035 0.000 0.262 216 N C 0.417 175.961 175.510 0.058 0.000 1.202 216 N CA -0.384 52.691 53.050 0.042 0.000 0.926 216 N CB 1.585 40.095 38.487 0.038 0.000 1.078 216 N HN 0.332 nan 8.380 nan 0.000 0.454 217 V N 2.725 122.675 119.914 0.059 0.000 2.439 217 V HA -0.034 4.107 4.120 0.035 0.000 0.271 217 V C 1.042 177.204 176.094 0.113 0.000 1.040 217 V CA 0.401 62.758 62.300 0.095 0.000 1.002 217 V CB 0.807 32.680 31.823 0.082 0.000 1.000 217 V HN 0.791 nan 8.190 nan 0.000 0.477 218 Q N 2.735 122.615 119.800 0.133 0.000 2.226 218 Q HA 0.131 4.492 4.340 0.035 0.000 0.199 218 Q C 0.729 176.819 176.000 0.151 0.000 0.945 218 Q CA 0.896 56.766 55.803 0.113 0.000 0.861 218 Q CB 0.753 29.538 28.738 0.078 0.000 0.953 218 Q HN 0.907 nan 8.270 nan 0.000 0.490 219 S N -1.446 114.394 115.700 0.234 0.000 2.656 219 S HA 0.662 5.153 4.470 0.035 0.000 0.273 219 S C -1.340 173.523 174.600 0.438 0.000 1.168 219 S CA -0.908 57.483 58.200 0.318 0.000 0.817 219 S CB 2.128 65.528 63.200 0.333 0.000 1.146 219 S HN -0.005 nan 8.310 nan 0.000 0.475 220 V N 0.420 120.521 119.914 0.312 0.000 2.851 220 V HA 0.795 4.936 4.120 0.035 0.000 0.307 220 V C -1.459 174.303 176.094 -0.554 0.000 1.129 220 V CA -0.505 61.702 62.300 -0.154 0.000 0.932 220 V CB 1.791 33.517 31.823 -0.163 0.000 1.024 220 V HN 1.115 nan 8.190 nan 0.000 0.426 221 V N 6.899 125.998 119.914 -1.359 0.000 2.459 221 V HA 0.795 4.936 4.120 0.035 0.000 0.295 221 V C -0.443 175.199 176.094 -0.753 0.000 1.029 221 V CA -0.059 61.542 62.300 -1.166 0.000 0.874 221 V CB 1.388 32.138 31.823 -1.788 0.000 0.985 221 V HN 1.209 nan 8.190 nan 0.000 0.438 222 C N 7.357 126.387 119.300 -0.451 0.000 2.783 222 C HA 0.754 5.235 4.460 0.035 0.000 0.312 222 C C -0.935 173.894 174.990 -0.269 0.000 1.182 222 C CA -0.718 58.093 59.018 -0.344 0.000 1.432 222 C CB 0.836 28.410 27.740 -0.277 0.000 1.933 222 C HN 0.995 nan 8.230 nan 0.000 0.473 223 I N 4.136 124.498 120.570 -0.347 0.000 2.582 223 I HA 0.754 4.945 4.170 0.035 0.000 0.292 223 I C 0.226 175.833 176.117 -0.850 0.000 1.066 223 I CA 0.144 61.074 61.300 -0.618 0.000 1.053 223 I CB 1.955 39.774 38.000 -0.302 0.000 1.241 223 I HN 0.875 nan 8.210 nan 0.000 0.421 224 G N 4.004 111.645 108.800 -1.932 0.000 2.667 224 G HA2 0.563 4.544 3.960 0.035 0.000 0.310 224 G HA3 0.563 4.544 3.960 0.035 0.000 0.310 224 G C -1.642 172.829 174.900 -0.716 0.000 1.259 224 G CA -0.600 43.636 45.100 -1.441 0.000 1.019 224 G HN 0.679 nan 8.290 nan 0.000 0.496 225 N N -2.141 116.420 118.700 -0.233 0.000 2.815 225 N HA 0.317 5.078 4.740 0.035 0.000 0.253 225 N C -1.326 174.247 175.510 0.106 0.000 1.202 225 N CA -0.492 52.606 53.050 0.080 0.000 0.925 225 N CB 1.621 40.157 38.487 0.081 0.000 1.622 225 N HN 0.343 nan 8.380 nan 0.000 0.497 226 T N 1.960 116.604 114.554 0.150 0.000 2.811 226 T HA 0.207 4.578 4.350 0.035 0.000 0.309 226 T C 0.137 174.877 174.700 0.067 0.000 1.005 226 T CA -0.348 61.819 62.100 0.112 0.000 0.955 226 T CB 0.498 69.440 68.868 0.124 0.000 0.970 226 T HN 0.394 nan 8.240 nan 0.000 0.496 227 D N 1.850 122.271 120.400 0.034 0.000 2.123 227 D HA -0.005 4.656 4.640 0.035 0.000 0.200 227 D C 0.685 176.984 176.300 -0.002 0.000 0.976 227 D CA 0.884 54.893 54.000 0.015 0.000 0.831 227 D CB 0.311 41.104 40.800 -0.012 0.000 0.974 227 D HN 0.388 nan 8.370 nan 0.000 0.469 228 I N 2.858 123.403 120.570 -0.041 0.000 2.328 228 I HA 0.126 4.317 4.170 0.035 0.000 0.287 228 I C -1.516 174.563 176.117 -0.063 0.000 1.012 228 I CA -2.141 59.122 61.300 -0.062 0.000 1.195 228 I CB 1.165 39.082 38.000 -0.139 0.000 1.350 228 I HN -0.201 nan 8.210 nan 0.000 0.464 229 P HA -0.026 nan 4.420 nan 0.000 0.218 229 P C 0.100 177.323 177.300 -0.129 0.000 1.152 229 P CA 1.134 64.203 63.100 -0.052 0.000 0.826 229 P CB 0.780 32.462 31.700 -0.030 0.000 0.790 230 E N -0.153 119.934 120.200 -0.188 0.000 2.187 230 E HA 0.477 4.848 4.350 0.035 0.000 0.268 230 E C -0.030 176.295 176.600 -0.458 0.000 0.896 230 E CA -0.623 55.567 56.400 -0.350 0.000 0.766 230 E CB 2.322 31.832 29.700 -0.316 0.000 1.142 230 E HN 0.019 nan 8.360 nan 0.000 0.408 231 R N 1.391 121.410 120.500 -0.802 0.000 2.987 231 R HA 0.584 4.945 4.340 0.035 0.000 0.248 231 R C -1.049 174.715 176.300 -0.893 0.000 1.264 231 R CA -0.900 54.776 56.100 -0.708 0.000 1.026 231 R CB 1.225 31.137 30.300 -0.647 0.000 1.286 231 R HN 0.314 nan 8.270 nan 0.000 0.483 232 F N 0.422 120.217 119.950 -0.259 0.000 2.507 232 F HA 0.236 4.784 4.527 0.035 0.000 0.325 232 F C 0.256 176.194 175.800 0.230 0.000 1.116 232 F CA -0.822 57.165 58.000 -0.021 0.000 0.930 232 F CB 1.457 40.415 39.000 -0.069 0.000 1.146 232 F HN 0.271 nan 8.300 nan 0.000 0.447 233 D N 1.723 122.410 120.400 0.477 0.000 2.383 233 D HA -0.070 4.591 4.640 0.035 0.000 0.233 233 D C 1.143 177.568 176.300 0.209 0.000 1.233 233 D CA 0.609 54.788 54.000 0.299 0.000 0.881 233 D CB 0.676 41.596 40.800 0.200 0.000 1.212 233 D HN 0.589 nan 8.370 nan 0.000 0.467 234 E N 0.081 120.364 120.200 0.139 0.000 2.267 234 E HA -0.194 4.177 4.350 0.035 0.000 0.197 234 E C 0.825 177.479 176.600 0.089 0.000 0.998 234 E CA 1.185 57.648 56.400 0.104 0.000 0.830 234 E CB 0.017 29.768 29.700 0.085 0.000 0.751 234 E HN 0.332 nan 8.360 nan 0.000 0.491 235 Q N -1.242 118.616 119.800 0.097 0.000 2.175 235 Q HA 0.347 4.708 4.340 0.035 0.000 0.225 235 Q C 0.548 176.608 176.000 0.101 0.000 0.837 235 Q CA 0.368 56.220 55.803 0.081 0.000 1.032 235 Q CB 1.174 29.951 28.738 0.065 0.000 1.137 235 Q HN 0.205 nan 8.270 nan 0.000 0.483 236 G N 0.857 109.741 108.800 0.141 0.000 2.160 236 G HA2 -0.313 3.669 3.960 0.035 0.000 0.251 236 G HA3 -0.313 3.669 3.960 0.035 0.000 0.251 236 G C -0.050 175.033 174.900 0.305 0.000 1.008 236 G CA -0.010 45.198 45.100 0.179 0.000 0.724 236 G HN 0.176 nan 8.290 nan 0.000 0.514 237 K N 0.555 121.114 120.400 0.265 0.000 2.234 237 K HA 0.301 4.642 4.320 0.035 0.000 0.277 237 K C 0.672 177.343 176.600 0.119 0.000 1.038 237 K CA -0.676 55.731 56.287 0.200 0.000 0.888 237 K CB 0.656 33.235 32.500 0.131 0.000 1.091 237 K HN 0.283 nan 8.250 nan 0.000 0.467 238 K N 4.321 124.650 120.400 -0.120 0.000 2.447 238 K HA -0.062 4.279 4.320 0.035 0.000 0.281 238 K C -0.968 175.514 176.600 -0.197 0.000 1.031 238 K CA 0.321 56.271 56.287 -0.562 0.000 1.019 238 K CB 0.242 32.410 32.500 -0.553 0.000 0.918 238 K HN 0.456 nan 8.250 nan 0.000 0.476 239 Y N 0.648 120.770 120.300 -0.298 0.000 2.615 239 Y HA 0.465 5.036 4.550 0.035 0.000 0.341 239 Y C -1.294 174.523 175.900 -0.138 0.000 1.089 239 Y CA -1.616 56.393 58.100 -0.152 0.000 1.049 239 Y CB 0.911 39.326 38.460 -0.076 0.000 1.296 239 Y HN 0.342 nan 8.280 nan 0.000 0.470 240 K N 2.080 122.527 120.400 0.078 0.000 2.285 240 K HA 0.697 5.038 4.320 0.035 0.000 0.286 240 K C -0.686 176.001 176.600 0.143 0.000 1.072 240 K CA -0.237 56.056 56.287 0.010 0.000 0.913 240 K CB 0.733 33.250 32.500 0.029 0.000 1.067 240 K HN 0.886 nan 8.250 nan 0.000 0.479 241 A N 3.706 126.543 122.820 0.029 0.000 2.396 241 A HA 0.221 4.562 4.320 0.035 0.000 0.279 241 A C 0.729 178.399 177.584 0.142 0.000 1.165 241 A CA 0.003 52.135 52.037 0.158 0.000 0.824 241 A CB -0.136 18.899 19.000 0.059 0.000 1.100 241 A HN 0.929 nan 8.150 nan 0.000 0.516 242 T N -0.159 114.500 114.554 0.175 0.000 2.971 242 T HA 0.484 4.855 4.350 0.035 0.000 0.252 242 T C 0.898 175.684 174.700 0.143 0.000 1.022 242 T CA 0.564 62.742 62.100 0.131 0.000 0.980 242 T CB -0.133 68.797 68.868 0.105 0.000 1.044 242 T HN 1.015 nan 8.240 nan 0.000 0.501 243 A N 3.053 125.974 122.820 0.168 0.000 2.327 243 A HA 0.471 4.812 4.320 0.035 0.000 0.255 243 A C 0.216 177.921 177.584 0.202 0.000 1.099 243 A CA -0.551 51.585 52.037 0.166 0.000 0.801 243 A CB 0.028 19.097 19.000 0.115 0.000 1.062 243 A HN 0.589 nan 8.150 nan 0.000 0.496 244 D N 0.320 120.850 120.400 0.217 0.000 2.312 244 D HA 0.160 4.821 4.640 0.035 0.000 0.252 244 D C -0.740 175.644 176.300 0.140 0.000 1.150 244 D CA -0.130 53.984 54.000 0.190 0.000 0.870 244 D CB 1.298 42.201 40.800 0.172 0.000 1.153 244 D HN 0.510 nan 8.370 nan 0.000 0.457 245 D N 0.057 120.535 120.400 0.129 0.000 2.398 245 D HA 0.047 4.709 4.640 0.035 0.000 0.210 245 D C -0.321 175.955 176.300 -0.041 0.000 1.094 245 D CA -0.298 53.807 54.000 0.175 0.000 0.839 245 D CB 0.377 41.324 40.800 0.246 0.000 0.963 245 D HN 0.153 nan 8.370 nan 0.000 0.506 246 S N -0.826 114.804 115.700 -0.118 0.000 2.564 246 S HA 0.845 5.336 4.470 0.035 0.000 0.274 246 S C -1.133 173.248 174.600 -0.365 0.000 1.124 246 S CA -0.553 57.481 58.200 -0.277 0.000 0.869 246 S CB 2.173 65.262 63.200 -0.186 0.000 1.105 246 S HN 0.457 nan 8.310 nan 0.000 0.472 247 A N 1.360 123.814 122.820 -0.609 0.000 2.609 247 A HA 0.845 5.186 4.320 0.035 0.000 0.291 247 A C -2.382 174.684 177.584 -0.864 0.000 1.096 247 A CA -0.711 50.988 52.037 -0.564 0.000 0.684 247 A CB 1.151 19.925 19.000 -0.376 0.000 1.282 247 A HN 0.769 nan 8.150 nan 0.000 0.412 248 Y N -0.153 119.991 120.300 -0.260 0.000 2.344 248 Y HA 0.606 5.178 4.550 0.035 0.000 0.328 248 Y C 0.247 175.969 175.900 -0.296 0.000 1.067 248 Y CA -0.281 57.695 58.100 -0.206 0.000 1.247 248 Y CB 1.970 40.379 38.460 -0.085 0.000 1.113 248 Y HN 0.981 nan 8.280 nan 0.000 0.465 249 A N 1.997 124.583 122.820 -0.391 0.000 2.343 249 A HA 0.872 5.213 4.320 0.035 0.000 0.316 249 A C -0.487 176.665 177.584 -0.719 0.000 1.104 249 A CA -0.687 51.007 52.037 -0.571 0.000 0.768 249 A CB 1.040 19.701 19.000 -0.564 0.000 1.213 249 A HN 0.513 nan 8.150 nan 0.000 0.456 250 T N 1.880 116.030 114.554 -0.674 0.000 2.855 250 T HA 0.693 5.064 4.350 0.035 0.000 0.281 250 T C -1.022 173.299 174.700 -0.632 0.000 1.007 250 T CA 0.148 62.023 62.100 -0.375 0.000 1.009 250 T CB 0.408 69.258 68.868 -0.029 0.000 0.983 250 T HN 0.359 nan 8.240 nan 0.000 0.455 251 F N 1.132 121.156 119.950 0.124 0.000 2.565 251 F HA 0.483 5.031 4.527 0.035 0.000 0.313 251 F C 0.325 176.291 175.800 0.277 0.000 1.091 251 F CA -1.059 57.056 58.000 0.192 0.000 0.915 251 F CB 2.169 41.214 39.000 0.075 0.000 1.208 251 F HN 0.330 nan 8.300 nan 0.000 0.453 252 Q N 3.215 123.311 119.800 0.493 0.000 2.340 252 Q HA 0.605 4.967 4.340 0.035 0.000 0.259 252 Q C -1.235 174.881 176.000 0.193 0.000 0.964 252 Q CA -0.377 55.576 55.803 0.250 0.000 0.900 252 Q CB 1.114 29.911 28.738 0.099 0.000 1.228 252 Q HN 0.598 nan 8.270 nan 0.000 0.449 253 L N 1.759 123.061 121.223 0.131 0.000 2.352 253 L HA 0.471 4.832 4.340 0.035 0.000 0.269 253 L C 0.221 177.126 176.870 0.059 0.000 1.034 253 L CA -0.853 54.045 54.840 0.097 0.000 0.806 253 L CB 1.330 43.440 42.059 0.085 0.000 1.244 253 L HN 0.589 nan 8.230 nan 0.000 0.447 254 E N 0.529 120.760 120.200 0.052 0.000 2.324 254 E HA 0.298 4.669 4.350 0.035 0.000 0.271 254 E C 0.569 177.184 176.600 0.025 0.000 1.028 254 E CA 0.767 57.187 56.400 0.033 0.000 0.890 254 E CB 0.511 30.230 29.700 0.032 0.000 1.004 254 E HN 0.797 nan 8.360 nan 0.000 0.431 255 G N 2.822 111.630 108.800 0.012 0.000 2.159 255 G HA2 -0.171 3.810 3.960 0.035 0.000 0.170 255 G HA3 -0.171 3.810 3.960 0.035 0.000 0.170 255 G C 0.667 175.564 174.900 -0.005 0.000 1.007 255 G CA -0.136 44.967 45.100 0.005 0.000 0.672 255 G HN 1.259 nan 8.290 nan 0.000 0.507 256 G N -1.416 107.380 108.800 -0.007 0.000 2.295 256 G HA2 0.052 4.033 3.960 0.035 0.000 0.287 256 G HA3 0.052 4.033 3.960 0.035 0.000 0.287 256 G C 0.240 175.130 174.900 -0.016 0.000 1.055 256 G CA 0.591 45.681 45.100 -0.017 0.000 0.922 256 G HN 1.560 nan 8.290 nan 0.000 0.503 257 V N 0.838 120.749 119.914 -0.004 0.000 2.435 257 V HA 0.596 4.738 4.120 0.035 0.000 0.290 257 V C 0.755 176.854 176.094 0.008 0.000 1.030 257 V CA -0.713 61.578 62.300 -0.016 0.000 0.881 257 V CB 1.693 33.500 31.823 -0.027 0.000 0.983 257 V HN 0.340 nan 8.190 nan 0.000 0.445 258 I N 4.062 124.634 120.570 0.002 0.000 2.392 258 I HA 0.714 4.905 4.170 0.035 0.000 0.295 258 I C 0.267 176.405 176.117 0.035 0.000 0.985 258 I CA -0.317 61.018 61.300 0.057 0.000 1.221 258 I CB 1.760 39.801 38.000 0.068 0.000 1.366 258 I HN 0.669 nan 8.210 nan 0.000 0.467 259 A N 4.777 127.665 122.820 0.114 0.000 2.343 259 A HA 0.574 4.915 4.320 0.035 0.000 0.308 259 A C -1.299 176.417 177.584 0.219 0.000 1.092 259 A CA -0.422 51.665 52.037 0.083 0.000 0.751 259 A CB 0.708 19.706 19.000 -0.004 0.000 1.203 259 A HN 0.792 nan 8.150 nan 0.000 0.452 260 H N 1.767 120.863 119.070 0.044 0.000 2.481 260 H HA 0.716 5.293 4.556 0.035 0.000 0.333 260 H C -1.121 174.186 175.328 -0.035 0.000 1.066 260 H CA -0.434 55.628 56.048 0.024 0.000 1.209 260 H CB 0.801 30.552 29.762 -0.018 0.000 1.445 260 H HN 0.528 nan 8.280 nan 0.000 0.488 261 I N 4.988 125.183 120.570 -0.626 0.000 2.418 261 I HA 0.253 4.444 4.170 0.035 0.000 0.287 261 I C -0.307 175.436 176.117 -0.624 0.000 1.008 261 I CA -0.883 60.083 61.300 -0.556 0.000 1.104 261 I CB 1.471 39.109 38.000 -0.604 0.000 1.264 261 I HN 0.618 nan 8.210 nan 0.000 0.438 265 W N 2.869 124.010 121.300 -0.265 0.000 3.345 265 W HA 0.308 4.990 4.660 0.035 0.000 0.282 265 W C 0.830 176.993 176.519 -0.594 0.000 1.302 265 W CA -0.318 56.769 57.345 -0.430 0.000 1.724 265 W CB 0.516 29.818 29.460 -0.264 0.000 1.104 265 W HN 0.432 nan 8.180 nan 0.000 0.694 266 V N 0.297 119.994 119.914 -0.362 0.000 2.778 266 V HA 0.225 4.366 4.120 0.035 0.000 0.356 266 V C 0.051 176.070 176.094 -0.125 0.000 1.283 266 V CA -0.178 61.755 62.300 -0.611 0.000 1.247 266 V CB 0.214 31.746 31.823 -0.485 0.000 1.408 266 V HN -0.100 nan 8.190 nan 0.000 0.620 267 T N 1.069 115.641 114.554 0.030 0.000 2.893 267 T HA 0.578 4.949 4.350 0.035 0.000 0.293 267 T C -0.378 174.477 174.700 0.257 0.000 1.027 267 T CA -0.469 61.731 62.100 0.167 0.000 0.988 267 T CB 1.776 70.656 68.868 0.020 0.000 1.043 267 T HN 0.440 nan 8.240 nan 0.000 0.461 268 R N 2.080 122.723 120.500 0.238 0.000 2.457 268 R HA 0.600 4.962 4.340 0.035 0.000 0.284 268 R C -0.628 175.755 176.300 0.138 0.000 1.024 268 R CA -0.769 55.437 56.100 0.177 0.000 1.025 268 R CB 1.323 31.674 30.300 0.085 0.000 1.063 268 R HN 0.393 nan 8.270 nan 0.000 0.493 269 V N 3.565 123.560 119.914 0.134 0.000 2.368 269 V HA 0.081 4.222 4.120 0.035 0.000 0.266 269 V C -0.799 175.388 176.094 0.154 0.000 1.045 269 V CA -0.106 62.262 62.300 0.114 0.000 0.899 269 V CB 0.298 32.169 31.823 0.081 0.000 1.006 269 V HN 0.650 nan 8.190 nan 0.000 0.470 270 Y N 7.508 127.814 120.300 0.010 0.000 2.535 270 Y HA 0.591 5.162 4.550 0.035 0.000 0.351 270 Y C 0.171 176.077 175.900 0.009 0.000 1.050 270 Y CA -0.737 57.368 58.100 0.007 0.000 1.168 270 Y CB 0.180 38.651 38.460 0.018 0.000 1.116 270 Y HN 0.792 nan 8.280 nan 0.000 0.654 271 R N -0.497 119.938 120.500 -0.109 0.000 2.752 271 R HA 0.317 4.678 4.340 0.035 0.000 0.277 271 R C -0.631 175.595 176.300 -0.122 0.000 1.024 271 R CA -0.813 55.230 56.100 -0.096 0.000 0.866 271 R CB 0.370 30.657 30.300 -0.021 0.000 1.278 271 R HN 0.048 nan 8.270 nan 0.000 0.473 272 D N -0.256 120.086 120.400 -0.097 0.000 2.221 272 D HA -0.027 4.634 4.640 0.035 0.000 0.204 272 D C -0.317 175.950 176.300 -0.055 0.000 0.982 272 D CA 1.858 55.806 54.000 -0.087 0.000 0.857 272 D CB 0.053 40.819 40.800 -0.058 0.000 0.934 272 D HN 0.363 nan 8.370 nan 0.000 0.475 273 D N -2.554 117.823 120.400 -0.037 0.000 2.710 273 D HA 0.097 4.758 4.640 0.035 0.000 0.276 273 D C 0.870 177.165 176.300 -0.008 0.000 1.267 273 D CA -0.590 53.401 54.000 -0.015 0.000 0.772 273 D CB 0.478 41.283 40.800 0.009 0.000 1.299 273 D HN -0.227 nan 8.370 nan 0.000 0.421 274 L N 0.079 121.302 121.223 -0.000 0.000 2.187 274 L HA -0.035 4.326 4.340 0.035 0.000 0.213 274 L C 1.266 178.144 176.870 0.013 0.000 1.100 274 L CA 1.121 55.961 54.840 0.001 0.000 0.765 274 L CB -0.156 41.898 42.059 -0.008 0.000 0.904 274 L HN 0.100 nan 8.230 nan 0.000 0.437 275 V N -1.719 118.249 119.914 0.089 0.000 3.102 275 V HA 0.561 4.702 4.120 0.035 0.000 0.312 275 V C -0.760 175.332 176.094 -0.003 0.000 1.135 275 V CA -0.283 62.077 62.300 0.099 0.000 1.022 275 V CB 2.587 34.606 31.823 0.326 0.000 1.056 275 V HN -0.020 nan 8.190 nan 0.000 0.436 276 T N 4.167 118.612 114.554 -0.182 0.000 2.993 276 T HA 0.646 5.017 4.350 0.035 0.000 0.312 276 T C -1.841 172.599 174.700 -0.434 0.000 1.115 276 T CA -0.068 61.933 62.100 -0.165 0.000 1.027 276 T CB 1.005 69.800 68.868 -0.123 0.000 1.116 276 T HN 0.426 nan 8.240 nan 0.000 0.464 277 F N 2.537 122.489 119.950 0.003 0.000 2.612 277 F HA 0.440 4.988 4.527 0.035 0.000 0.332 277 F C 0.125 175.933 175.800 0.012 0.000 1.167 277 F CA -0.774 57.218 58.000 -0.014 0.000 0.970 277 F CB 2.096 41.122 39.000 0.043 0.000 1.234 277 F HN 0.366 nan 8.300 nan 0.000 0.453 278 Q N 3.606 123.476 119.800 0.117 0.000 2.331 278 Q HA 0.635 4.996 4.340 0.035 0.000 0.257 278 Q C -1.609 174.433 176.000 0.070 0.000 0.957 278 Q CA -0.495 55.371 55.803 0.105 0.000 0.923 278 Q CB 1.399 30.160 28.738 0.038 0.000 1.212 278 Q HN 0.521 nan 8.270 nan 0.000 0.443 279 V N 4.771 124.755 119.914 0.116 0.000 2.370 279 V HA 0.304 4.445 4.120 0.035 0.000 0.283 279 V C -0.463 175.661 176.094 0.050 0.000 1.023 279 V CA -0.706 61.541 62.300 -0.088 0.000 0.857 279 V CB 1.592 33.259 31.823 -0.260 0.000 0.985 279 V HN 0.817 nan 8.190 nan 0.000 0.443 280 D N 3.656 124.043 120.400 -0.021 0.000 2.217 280 D HA 0.635 5.296 4.640 0.035 0.000 0.243 280 D C 0.196 176.506 176.300 0.017 0.000 1.054 280 D CA 0.209 54.259 54.000 0.083 0.000 0.838 280 D CB 2.614 43.452 40.800 0.063 0.000 1.162 280 D HN 0.723 nan 8.370 nan 0.000 0.472 281 G N 0.189 109.068 108.800 0.133 0.000 2.818 281 G HA2 0.267 4.248 3.960 0.035 0.000 0.286 281 G HA3 0.267 4.248 3.960 0.035 0.000 0.286 281 G C 0.716 175.641 174.900 0.040 0.000 1.364 281 G CA -0.231 44.922 45.100 0.089 0.000 0.938 281 G HN 0.291 nan 8.290 nan 0.000 0.490 282 T N -0.768 113.764 114.554 -0.037 0.000 2.867 282 T HA -0.028 4.343 4.350 0.035 0.000 0.268 282 T C 1.483 176.210 174.700 0.044 0.000 1.057 282 T CA 1.440 63.507 62.100 -0.055 0.000 1.136 282 T CB -0.291 68.477 68.868 -0.167 0.000 0.874 282 T HN 0.552 nan 8.240 nan 0.000 0.466 283 H N -1.072 117.934 119.070 -0.107 0.000 2.705 283 H HA 0.473 5.050 4.556 0.035 0.000 0.269 283 H C 0.856 175.951 175.328 -0.388 0.000 0.998 283 H CA -0.520 55.396 56.048 -0.220 0.000 1.193 283 H CB 0.907 30.518 29.762 -0.251 0.000 1.485 283 H HN 0.365 nan 8.280 nan 0.000 0.521 284 G N -0.296 108.373 108.800 -0.218 0.000 2.355 284 G HA2 0.310 4.291 3.960 0.035 0.000 0.296 284 G HA3 0.310 4.291 3.960 0.035 0.000 0.296 284 G C -1.427 173.581 174.900 0.181 0.000 1.507 284 G CA -0.689 44.213 45.100 -0.330 0.000 0.823 284 G HN 0.062 nan 8.290 nan 0.000 0.569 285 S N -1.255 114.694 115.700 0.415 0.000 2.634 285 S HA 0.968 5.459 4.470 0.035 0.000 0.296 285 S C -0.168 174.951 174.600 0.865 0.000 1.104 285 S CA -0.055 58.542 58.200 0.662 0.000 0.920 285 S CB 1.890 65.410 63.200 0.533 0.000 1.111 285 S HN 1.934 nan 8.310 nan 0.000 0.493 286 A N 0.937 124.279 122.820 0.869 0.000 2.515 286 A HA 0.799 5.140 4.320 0.035 0.000 0.298 286 A C -1.593 176.271 177.584 0.466 0.000 1.059 286 A CA -0.634 51.804 52.037 0.669 0.000 0.698 286 A CB 1.360 20.714 19.000 0.591 0.000 1.289 286 A HN 0.609 nan 8.150 nan 0.000 0.404 287 V N 1.245 121.330 119.914 0.285 0.000 2.443 287 V HA 0.713 4.854 4.120 0.035 0.000 0.293 287 V C 0.210 176.382 176.094 0.129 0.000 1.021 287 V CA -0.138 62.231 62.300 0.114 0.000 0.848 287 V CB 1.226 32.974 31.823 -0.125 0.000 0.998 287 V HN 1.408 nan 8.190 nan 0.000 0.424 288 A N 3.564 126.487 122.820 0.173 0.000 2.350 288 A HA 0.967 5.308 4.320 0.035 0.000 0.324 288 A C 0.361 178.036 177.584 0.151 0.000 1.118 288 A CA 0.095 52.229 52.037 0.162 0.000 0.783 288 A CB 1.712 20.831 19.000 0.197 0.000 1.236 288 A HN 0.955 nan 8.150 nan 0.000 0.457 289 G N -0.212 108.650 108.800 0.104 0.000 2.890 289 G HA2 0.458 4.439 3.960 0.035 0.000 0.189 289 G HA3 0.458 4.439 3.960 0.035 0.000 0.189 289 G C 0.599 175.565 174.900 0.110 0.000 1.342 289 G CA -0.428 44.729 45.100 0.095 0.000 1.026 289 G HN 0.499 nan 8.290 nan 0.000 0.579 290 L N -0.242 121.035 121.223 0.091 0.000 1.994 290 L HA -0.016 4.345 4.340 0.035 0.000 0.208 290 L C 2.950 179.838 176.870 0.029 0.000 1.071 290 L CA 2.320 57.209 54.840 0.082 0.000 0.745 290 L CB -0.311 41.796 42.059 0.079 0.000 0.892 290 L HN 0.415 nan 8.230 nan 0.000 0.431 291 S N -2.588 113.121 115.700 0.015 0.000 2.527 291 S HA 0.152 4.643 4.470 0.035 0.000 0.227 291 S C 0.315 174.902 174.600 -0.021 0.000 1.059 291 S CA -0.268 57.919 58.200 -0.021 0.000 0.919 291 S CB 0.402 63.605 63.200 0.005 0.000 0.805 291 S HN 0.275 nan 8.310 nan 0.000 0.500 292 D N -0.258 120.151 120.400 0.014 0.000 2.392 292 D HA 0.614 5.275 4.640 0.035 0.000 0.246 292 D C -0.693 175.639 176.300 0.053 0.000 1.013 292 D CA -0.323 53.695 54.000 0.031 0.000 0.993 292 D CB 2.156 42.977 40.800 0.034 0.000 1.219 292 D HN 0.181 nan 8.370 nan 0.000 0.538 296 Q N 4.364 124.182 119.800 0.030 0.000 2.533 296 Q HA 0.754 5.115 4.340 0.035 0.000 0.251 296 Q C -0.759 175.255 176.000 0.023 0.000 0.966 296 Q CA -0.523 55.096 55.803 -0.306 0.000 0.714 296 Q CB 1.864 29.823 28.738 -1.298 0.000 1.284 296 Q HN 1.072 nan 8.270 nan 0.000 0.478 297 A N 2.851 125.778 122.820 0.178 0.000 2.466 297 A HA 0.083 4.424 4.320 0.035 0.000 0.238 297 A C 1.104 178.623 177.584 -0.108 0.000 1.074 297 A CA 0.192 52.227 52.037 -0.002 0.000 0.774 297 A CB 0.327 19.374 19.000 0.078 0.000 1.015 297 A HN 1.051 nan 8.150 nan 0.000 0.498 298 R N 0.166 120.574 120.500 -0.153 0.000 2.127 298 R HA -0.207 4.154 4.340 0.035 0.000 0.238 298 R C 1.031 177.280 176.300 -0.085 0.000 1.134 298 R CA 2.014 58.051 56.100 -0.106 0.000 0.975 298 R CB -0.338 29.912 30.300 -0.084 0.000 0.865 298 R HN 0.711 nan 8.270 nan 0.000 0.447 299 Q N 0.388 120.138 119.800 -0.083 0.000 2.488 299 Q HA 0.147 4.508 4.340 0.035 0.000 0.211 299 Q C 1.505 177.478 176.000 -0.046 0.000 0.967 299 Q CA 1.230 56.996 55.803 -0.060 0.000 0.926 299 Q CB 0.518 29.222 28.738 -0.057 0.000 0.992 299 Q HN 0.566 nan 8.270 nan 0.000 0.506 300 A N -0.514 122.271 122.820 -0.059 0.000 2.348 300 A HA 0.133 4.474 4.320 0.035 0.000 0.224 300 A C 0.517 178.061 177.584 -0.068 0.000 1.227 300 A CA -0.102 51.900 52.037 -0.058 0.000 0.885 300 A CB 0.291 19.244 19.000 -0.078 0.000 0.933 300 A HN 0.124 nan 8.150 nan 0.000 0.506 301 T N 3.953 118.465 114.554 -0.070 0.000 2.779 301 T HA 0.404 4.775 4.350 0.035 0.000 0.296 301 T C -1.984 172.713 174.700 -0.005 0.000 0.938 301 T CA -0.681 61.389 62.100 -0.051 0.000 1.119 301 T CB 0.971 69.809 68.868 -0.050 0.000 0.891 301 T HN 0.350 nan 8.240 nan 0.000 0.526 302 P HA 0.285 nan 4.420 nan 0.000 0.277 302 P C -0.489 176.822 177.300 0.018 0.000 1.271 302 P CA -0.795 62.314 63.100 0.016 0.000 0.795 302 P CB 1.004 32.697 31.700 -0.011 0.000 1.101 303 R N 1.202 121.700 120.500 -0.003 0.000 2.860 303 R HA 0.305 4.667 4.340 0.035 0.000 0.282 303 R C -1.885 174.424 176.300 0.015 0.000 1.408 303 R CA -1.444 54.664 56.100 0.013 0.000 1.636 303 R CB -0.133 30.171 30.300 0.006 0.000 1.187 303 R HN 0.441 nan 8.270 nan 0.000 0.611 304 P HA 0.046 nan 4.420 nan 0.000 0.276 304 P C -0.655 176.702 177.300 0.096 0.000 1.244 304 P CA -0.429 62.712 63.100 0.067 0.000 0.801 304 P CB 1.488 33.325 31.700 0.228 0.000 1.006 305 V N 3.652 123.617 119.914 0.085 0.000 2.383 305 V HA 0.186 4.327 4.120 0.035 0.000 0.275 305 V C -0.301 175.883 176.094 0.150 0.000 1.036 305 V CA -0.944 61.418 62.300 0.103 0.000 0.889 305 V CB 0.308 32.162 31.823 0.051 0.000 0.985 305 V HN 0.638 nan 8.190 nan 0.000 0.459 306 W N 9.045 130.363 121.300 0.029 0.000 2.598 306 W HA 0.230 4.911 4.660 0.035 0.000 0.396 306 W C -0.310 176.223 176.519 0.023 0.000 1.142 306 W CA -0.126 57.234 57.345 0.026 0.000 1.568 306 W CB 0.252 29.719 29.460 0.011 0.000 1.637 306 W HN 0.767 nan 8.180 nan 0.000 0.417 307 N N 6.788 125.295 118.700 -0.323 0.000 2.607 307 N HA 0.184 4.945 4.740 0.035 0.000 0.271 307 N C -2.353 172.943 175.510 -0.358 0.000 1.142 307 N CA -0.878 52.013 53.050 -0.266 0.000 0.810 307 N CB 1.198 39.631 38.487 -0.090 0.000 1.306 307 N HN 0.123 nan 8.380 nan 0.000 0.536 312 R N 4.518 125.019 120.500 0.002 0.000 2.538 312 R HA 0.306 4.667 4.340 0.035 0.000 0.292 312 R C 0.019 176.332 176.300 0.022 0.000 1.008 312 R CA -0.949 55.157 56.100 0.010 0.000 0.896 312 R CB 0.762 31.066 30.300 0.007 0.000 1.187 312 R HN 0.380 nan 8.270 nan 0.000 0.440 313 L N 1.834 123.075 121.223 0.029 0.000 2.623 313 L HA 0.262 4.623 4.340 0.035 0.000 0.281 313 L C 0.367 177.249 176.870 0.021 0.000 1.150 313 L CA -0.078 54.790 54.840 0.047 0.000 0.965 313 L CB -1.493 40.606 42.059 0.068 0.000 1.303 313 L HN 0.758 nan 8.230 nan 0.000 0.467 314 H N 2.743 121.735 119.070 -0.131 0.000 2.972 314 H HA 0.041 4.618 4.556 0.035 0.000 0.343 314 H C -0.302 174.851 175.328 -0.291 0.000 1.054 314 H CA 0.445 56.339 56.048 -0.256 0.000 1.412 314 H CB 0.663 30.168 29.762 -0.429 0.000 1.385 314 H HN 0.762 nan 8.280 nan 0.000 0.600 315 D N 4.368 124.447 120.400 -0.536 0.000 2.467 315 D HA 0.037 4.698 4.640 0.035 0.000 0.220 315 D C 0.055 176.235 176.300 -0.200 0.000 1.103 315 D CA -0.371 53.510 54.000 -0.199 0.000 0.886 315 D CB -0.329 40.426 40.800 -0.074 0.000 1.025 315 D HN 0.531 nan 8.370 nan 0.000 0.514 316 F N 1.794 121.826 119.950 0.136 0.000 2.250 316 F HA -0.156 4.392 4.527 0.035 0.000 0.301 316 F C 1.267 177.193 175.800 0.211 0.000 1.077 316 F CA 0.832 58.956 58.000 0.207 0.000 1.348 316 F CB -0.466 38.605 39.000 0.118 0.000 1.040 316 F HN 0.472 nan 8.300 nan 0.000 0.509 317 Y N -0.106 120.389 120.300 0.325 0.000 2.274 317 Y HA -0.106 4.465 4.550 0.035 0.000 0.290 317 Y C 2.598 178.659 175.900 0.268 0.000 1.145 317 Y CA 1.007 59.230 58.100 0.205 0.000 1.203 317 Y CB -1.265 37.231 38.460 0.060 0.000 0.984 317 Y HN 0.031 nan 8.280 nan 0.000 0.533 318 G N -0.349 108.634 108.800 0.305 0.000 2.470 318 G HA2 -0.196 3.785 3.960 0.035 0.000 0.220 318 G HA3 -0.196 3.785 3.960 0.035 0.000 0.220 318 G C 1.103 176.123 174.900 0.202 0.000 1.121 318 G CA 1.133 46.338 45.100 0.176 0.000 0.766 318 G HN 0.335 nan 8.290 nan 0.000 0.553 319 D N -0.652 119.927 120.400 0.298 0.000 2.349 319 D HA 0.041 4.702 4.640 0.035 0.000 0.224 319 D C 0.184 176.535 176.300 0.086 0.000 1.029 319 D CA 0.208 54.315 54.000 0.178 0.000 0.879 319 D CB 0.221 41.120 40.800 0.166 0.000 0.906 319 D HN 0.364 nan 8.370 nan 0.000 0.528 320 W N 0.918 122.294 121.300 0.127 0.000 2.578 320 W HA 0.448 5.129 4.660 0.035 0.000 0.364 320 W C 0.303 176.880 176.519 0.097 0.000 1.144 320 W CA -0.808 56.612 57.345 0.125 0.000 1.242 320 W CB 0.870 30.416 29.460 0.144 0.000 1.382 320 W HN -0.378 nan 8.180 nan 0.000 0.625 321 Q N 1.959 121.949 119.800 0.317 0.000 2.285 321 Q HA 0.276 4.637 4.340 0.035 0.000 0.269 321 Q C -0.954 175.140 176.000 0.157 0.000 1.030 321 Q CA -0.888 55.023 55.803 0.179 0.000 0.788 321 Q CB 1.643 30.447 28.738 0.110 0.000 1.266 321 Q HN 0.434 nan 8.270 nan 0.000 0.438 322 K N 4.513 124.986 120.400 0.122 0.000 2.379 322 K HA 0.215 4.556 4.320 0.035 0.000 0.284 322 K C -0.474 176.168 176.600 0.069 0.000 1.044 322 K CA -0.259 56.085 56.287 0.095 0.000 0.974 322 K CB 0.468 33.014 32.500 0.076 0.000 0.962 322 K HN 0.678 nan 8.250 nan 0.000 0.474 323 L N 7.023 128.284 121.223 0.063 0.000 2.485 323 L HA 0.126 4.487 4.340 0.035 0.000 0.275 323 L C -1.584 175.313 176.870 0.046 0.000 1.207 323 L CA -1.576 53.294 54.840 0.050 0.000 0.855 323 L CB 0.283 42.378 42.059 0.061 0.000 1.114 323 L HN 0.652 nan 8.230 nan 0.000 0.485 324 P HA 0.063 nan 4.420 nan 0.000 0.274 324 P C -1.155 176.157 177.300 0.021 0.000 1.231 324 P CA -0.479 62.634 63.100 0.022 0.000 0.790 324 P CB 0.700 32.404 31.700 0.007 0.000 0.951 325 D N 2.550 122.971 120.400 0.035 0.000 2.470 325 D HA 0.052 4.713 4.640 0.035 0.000 0.226 325 D C 0.693 176.977 176.300 -0.027 0.000 1.196 325 D CA 0.069 54.100 54.000 0.052 0.000 0.979 325 D CB -0.411 40.439 40.800 0.082 0.000 1.059 325 D HN 0.177 nan 8.370 nan 0.000 0.515 326 N N 0.327 118.977 118.700 -0.083 0.000 2.412 326 N HA -0.009 4.752 4.740 0.035 0.000 0.184 326 N C 0.337 175.741 175.510 -0.176 0.000 1.101 326 N CA 0.257 53.233 53.050 -0.124 0.000 0.881 326 N CB 0.646 39.040 38.487 -0.155 0.000 0.969 326 N HN 0.297 nan 8.380 nan 0.000 0.459 327 V N -4.198 115.555 119.914 -0.268 0.000 3.078 327 V HA 0.546 4.687 4.120 0.035 0.000 0.311 327 V C 0.057 175.883 176.094 -0.448 0.000 1.138 327 V CA -1.206 60.874 62.300 -0.367 0.000 1.007 327 V CB 1.772 33.318 31.823 -0.461 0.000 1.045 327 V HN -0.189 nan 8.190 nan 0.000 0.432 328 S N 0.967 116.476 115.700 -0.318 0.000 2.523 328 S HA 0.615 5.106 4.470 0.035 0.000 0.275 328 S C -1.113 173.316 174.600 -0.284 0.000 1.281 328 S CA -0.188 57.885 58.200 -0.211 0.000 1.050 328 S CB -0.159 62.989 63.200 -0.087 0.000 0.937 328 S HN 0.587 nan 8.310 nan 0.000 0.492 329 Y N 3.317 123.637 120.300 0.032 0.000 2.434 329 Y HA 0.287 4.858 4.550 0.035 0.000 0.341 329 Y C 0.644 176.581 175.900 0.062 0.000 0.965 329 Y CA -0.921 57.211 58.100 0.053 0.000 1.205 329 Y CB 0.605 39.099 38.460 0.057 0.000 1.121 329 Y HN 0.611 nan 8.280 nan 0.000 0.507 330 D N 2.033 122.547 120.400 0.190 0.000 2.360 330 D HA -0.086 4.576 4.640 0.035 0.000 0.242 330 D C 0.187 176.579 176.300 0.154 0.000 1.184 330 D CA -0.097 53.986 54.000 0.138 0.000 0.930 330 D CB 0.686 41.548 40.800 0.104 0.000 1.161 330 D HN 0.526 nan 8.370 nan 0.000 0.447 331 N N 0.445 119.218 118.700 0.122 0.000 2.365 331 N HA -0.070 4.691 4.740 0.035 0.000 0.265 331 N C 1.051 176.621 175.510 0.099 0.000 1.288 331 N CA 0.507 53.638 53.050 0.134 0.000 0.869 331 N CB 0.815 39.382 38.487 0.133 0.000 1.071 331 N HN 0.527 nan 8.380 nan 0.000 0.480 332 G N 3.494 112.321 108.800 0.045 0.000 2.448 332 G HA2 -0.210 3.771 3.960 0.035 0.000 0.219 332 G HA3 -0.210 3.771 3.960 0.035 0.000 0.219 332 G C 1.081 175.702 174.900 -0.466 0.000 1.127 332 G CA 0.483 45.474 45.100 -0.182 0.000 0.766 332 G HN 0.632 nan 8.290 nan 0.000 0.552 333 F N 0.643 120.524 119.950 -0.114 0.000 2.187 333 F HA 0.158 4.707 4.527 0.036 0.000 0.295 333 F C 2.528 178.390 175.800 0.105 0.000 1.091 333 F CA 1.285 59.250 58.000 -0.058 0.000 1.308 333 F CB -0.168 38.763 39.000 -0.114 0.000 1.030 333 F HN 0.026 nan 8.300 nan 0.000 0.487 334 K N 0.929 121.483 120.400 0.258 0.000 2.032 334 K HA -0.271 4.070 4.320 0.035 0.000 0.209 334 K C 2.136 178.819 176.600 0.138 0.000 1.048 334 K CA 1.916 58.318 56.287 0.191 0.000 0.927 334 K CB -0.303 32.250 32.500 0.088 0.000 0.712 334 K HN 0.332 nan 8.250 nan 0.000 0.441 335 E N 0.435 120.652 120.200 0.029 0.000 2.085 335 E HA -0.277 4.094 4.350 0.035 0.000 0.194 335 E C 2.122 178.709 176.600 -0.022 0.000 0.994 335 E CA 1.410 57.821 56.400 0.018 0.000 0.801 335 E CB 0.028 29.762 29.700 0.057 0.000 0.743 335 E HN 0.411 nan 8.360 nan 0.000 0.453 336 Q N -0.821 118.823 119.800 -0.260 0.000 2.172 336 Q HA -0.146 4.215 4.340 0.035 0.000 0.200 336 Q C 1.694 177.701 176.000 0.012 0.000 0.964 336 Q CA 1.264 56.964 55.803 -0.173 0.000 0.855 336 Q CB -0.128 28.346 28.738 -0.440 0.000 0.918 336 Q HN 0.400 nan 8.270 nan 0.000 0.444 337 W N 1.712 122.974 121.300 -0.063 0.000 2.335 337 W HA -0.123 4.561 4.660 0.040 0.000 0.311 337 W C 0.975 177.446 176.519 -0.080 0.000 1.213 337 W CA 0.699 57.950 57.345 -0.157 0.000 1.274 337 W CB 0.059 29.453 29.460 -0.111 0.000 1.148 337 W HN 0.162 nan 8.180 nan 0.000 0.498 341 I N 1.467 121.920 120.570 -0.196 0.000 2.361 341 I HA -0.207 3.984 4.170 0.035 0.000 0.251 341 I C 2.157 178.242 176.117 -0.054 0.000 1.133 341 I CA 1.412 62.648 61.300 -0.107 0.000 1.413 341 I CB -0.308 37.749 38.000 0.095 0.000 1.073 341 I HN 0.148 nan 8.210 nan 0.000 0.424 342 R N -0.771 119.702 120.500 -0.045 0.000 2.148 342 R HA -0.162 4.199 4.340 0.035 0.000 0.223 342 R C 2.259 178.520 176.300 -0.066 0.000 1.088 342 R CA 0.870 56.964 56.100 -0.011 0.000 0.985 342 R CB -0.380 29.937 30.300 0.029 0.000 0.880 342 R HN 0.385 nan 8.270 nan 0.000 0.451 343 H N 0.545 119.434 119.070 -0.301 0.000 2.389 343 H HA -0.036 4.541 4.556 0.035 0.000 0.299 343 H C 1.707 176.760 175.328 -0.459 0.000 1.081 343 H CA 1.443 57.263 56.048 -0.380 0.000 1.345 343 H CB 0.011 29.395 29.762 -0.630 0.000 1.393 343 H HN -0.112 nan 8.280 nan 0.000 0.520 344 V N -0.405 119.052 119.914 -0.761 0.000 2.283 344 V HA -0.214 3.927 4.120 0.035 0.000 0.243 344 V C 1.664 177.325 176.094 -0.723 0.000 1.039 344 V CA 1.896 63.613 62.300 -0.972 0.000 1.016 344 V CB -0.660 30.443 31.823 -1.200 0.000 0.650 344 V HN 0.445 nan 8.190 nan 0.000 0.449 345 Y N -0.738 119.384 120.300 -0.297 0.000 2.482 345 Y HA 0.192 4.764 4.550 0.036 0.000 0.270 345 Y C 2.128 177.951 175.900 -0.128 0.000 1.152 345 Y CA 0.629 58.626 58.100 -0.173 0.000 1.292 345 Y CB 0.488 38.873 38.460 -0.125 0.000 1.070 345 Y HN 0.274 nan 8.280 nan 0.000 0.528 346 E N -0.804 119.378 120.200 -0.029 0.000 2.702 346 E HA 0.049 4.420 4.350 0.035 0.000 0.225 346 E C -0.577 176.000 176.600 -0.039 0.000 0.942 346 E CA 0.084 56.476 56.400 -0.013 0.000 1.210 346 E CB 0.531 30.239 29.700 0.014 0.000 1.143 346 E HN 0.034 nan 8.360 nan 0.000 0.544 347 D N 0.743 121.081 120.400 -0.104 0.000 2.708 347 D HA -0.199 4.462 4.640 0.035 0.000 0.236 347 D C -0.585 175.734 176.300 0.031 0.000 1.146 347 D CA 0.947 54.896 54.000 -0.085 0.000 0.662 347 D CB -1.098 39.657 40.800 -0.075 0.000 1.059 347 D HN 0.370 nan 8.370 nan 0.000 0.428 348 A N 0.228 123.096 122.820 0.081 0.000 2.332 348 A HA 0.589 4.930 4.320 0.035 0.000 0.258 348 A C -2.024 175.657 177.584 0.162 0.000 1.087 348 A CA -0.981 51.118 52.037 0.103 0.000 0.802 348 A CB 0.484 19.534 19.000 0.083 0.000 1.042 348 A HN 0.087 nan 8.150 nan 0.000 0.489 349 P HA 0.251 nan 4.420 nan 0.000 0.267 349 P C -1.306 175.991 177.300 -0.004 0.000 1.205 349 P CA 0.845 63.962 63.100 0.029 0.000 0.765 349 P CB 0.047 31.742 31.700 -0.008 0.000 0.828 350 Y N 2.018 122.133 120.300 -0.309 0.000 2.323 350 Y HA 0.265 4.837 4.550 0.036 0.000 0.322 350 Y C 0.727 176.351 175.900 -0.460 0.000 1.133 350 Y CA -0.554 57.257 58.100 -0.481 0.000 1.093 350 Y CB 1.611 39.543 38.460 -0.880 0.000 1.203 350 Y HN 0.215 nan 8.280 nan 0.000 0.427 351 K N 3.523 123.311 120.400 -1.018 0.000 2.211 351 K HA 0.122 4.463 4.320 0.035 0.000 0.201 351 K C -0.064 176.107 176.600 -0.715 0.000 1.052 351 K CA 0.515 56.329 56.287 -0.788 0.000 0.973 351 K CB 0.155 32.194 32.500 -0.768 0.000 0.766 351 K HN 0.478 nan 8.250 nan 0.000 0.466 352 F N 2.399 121.755 119.950 -0.990 0.000 2.859 352 F HA 0.066 4.614 4.527 0.035 0.000 0.315 352 F C 0.955 176.602 175.800 -0.253 0.000 1.207 352 F CA -0.397 57.260 58.000 -0.572 0.000 1.370 352 F CB -1.441 37.289 39.000 -0.449 0.000 1.314 352 F HN -0.047 nan 8.300 nan 0.000 0.555 353 T N -3.099 111.446 114.554 -0.015 0.000 2.652 353 T HA 0.141 4.513 4.350 0.035 0.000 0.319 353 T C 1.558 176.363 174.700 0.176 0.000 1.029 353 T CA -0.475 61.675 62.100 0.083 0.000 0.990 353 T CB 0.617 69.450 68.868 -0.057 0.000 1.098 353 T HN 0.314 nan 8.240 nan 0.000 0.520 354 L N 0.091 121.554 121.223 0.399 0.000 2.291 354 L HA 0.044 4.405 4.340 0.035 0.000 0.214 354 L C 2.541 179.520 176.870 0.182 0.000 1.120 354 L CA 0.448 55.448 54.840 0.267 0.000 0.799 354 L CB -0.684 41.535 42.059 0.266 0.000 0.925 354 L HN 0.574 nan 8.230 nan 0.000 0.446 355 L N 0.021 121.374 121.223 0.216 0.000 2.043 355 L HA -0.232 4.130 4.340 0.035 0.000 0.212 355 L C 2.557 179.501 176.870 0.123 0.000 1.075 355 L CA 1.840 56.776 54.840 0.160 0.000 0.752 355 L CB -0.537 41.617 42.059 0.159 0.000 0.891 355 L HN 0.212 nan 8.230 nan 0.000 0.432 356 E N -0.229 120.031 120.200 0.100 0.000 2.110 356 E HA -0.146 4.225 4.350 0.035 0.000 0.193 356 E C 2.138 178.773 176.600 0.057 0.000 0.988 356 E CA 1.199 57.645 56.400 0.077 0.000 0.804 356 E CB -0.731 29.009 29.700 0.067 0.000 0.745 356 E HN 0.654 nan 8.360 nan 0.000 0.458 357 G N 1.065 109.890 108.800 0.042 0.000 2.422 357 G HA2 -0.140 3.841 3.960 0.035 0.000 0.218 357 G HA3 -0.140 3.841 3.960 0.035 0.000 0.218 357 G C 1.715 176.647 174.900 0.053 0.000 1.140 357 G CA 0.991 46.101 45.100 0.016 0.000 0.775 357 G HN 0.383 nan 8.290 nan 0.000 0.545 358 A N 1.114 123.996 122.820 0.105 0.000 1.872 358 A HA 0.091 4.432 4.320 0.035 0.000 0.214 358 A C 2.256 179.930 177.584 0.150 0.000 1.187 358 A CA 1.684 53.835 52.037 0.190 0.000 0.614 358 A CB -0.283 18.866 19.000 0.248 0.000 0.826 358 A HN 0.347 nan 8.150 nan 0.000 0.442 359 K N -0.259 120.202 120.400 0.101 0.000 2.281 359 K HA -0.083 4.259 4.320 0.035 0.000 0.203 359 K C 1.939 178.521 176.600 -0.030 0.000 1.046 359 K CA 0.934 57.235 56.287 0.023 0.000 0.938 359 K CB -0.330 32.202 32.500 0.054 0.000 0.737 359 K HN 0.469 nan 8.250 nan 0.000 0.458 360 G N 0.832 109.631 108.800 -0.002 0.000 2.394 360 G HA2 -0.180 3.801 3.960 0.035 0.000 0.214 360 G HA3 -0.180 3.801 3.960 0.035 0.000 0.214 360 G C 1.530 176.387 174.900 -0.072 0.000 1.176 360 G CA 0.466 45.547 45.100 -0.032 0.000 0.786 360 G HN 0.103 nan 8.290 nan 0.000 0.533 361 V N 0.660 120.543 119.914 -0.051 0.000 2.548 361 V HA -0.168 3.973 4.120 0.035 0.000 0.249 361 V C 2.679 178.675 176.094 -0.164 0.000 1.055 361 V CA 1.966 64.236 62.300 -0.049 0.000 1.065 361 V CB -0.214 31.634 31.823 0.042 0.000 0.681 361 V HN 0.501 nan 8.190 nan 0.000 0.462 362 Q N -0.146 119.422 119.800 -0.387 0.000 2.030 362 Q HA -0.273 4.088 4.340 0.035 0.000 0.204 362 Q C 2.298 178.105 176.000 -0.321 0.000 0.986 362 Q CA 2.186 57.539 55.803 -0.750 0.000 0.843 362 Q CB -0.232 27.886 28.738 -1.033 0.000 0.904 362 Q HN 0.519 nan 8.270 nan 0.000 0.420 363 L N 0.710 121.830 121.223 -0.172 0.000 2.046 363 L HA -0.105 4.256 4.340 0.035 0.000 0.208 363 L C 2.255 179.128 176.870 0.006 0.000 1.077 363 L CA 2.228 57.046 54.840 -0.037 0.000 0.747 363 L CB -0.963 41.105 42.059 0.015 0.000 0.896 363 L HN 0.307 nan 8.230 nan 0.000 0.432 364 A N -1.087 121.718 122.820 -0.026 0.000 1.902 364 A HA -0.218 4.123 4.320 0.035 0.000 0.217 364 A C 2.215 179.808 177.584 0.015 0.000 1.181 364 A CA 1.803 53.841 52.037 0.001 0.000 0.623 364 A CB -0.558 18.427 19.000 -0.026 0.000 0.818 364 A HN 0.594 nan 8.150 nan 0.000 0.443 365 E N -0.994 119.193 120.200 -0.021 0.000 2.152 365 E HA -0.133 4.238 4.350 0.035 0.000 0.192 365 E C 2.003 178.610 176.600 0.010 0.000 0.983 365 E CA 0.986 57.387 56.400 0.001 0.000 0.818 365 E CB -0.268 29.425 29.700 -0.011 0.000 0.758 365 E HN 0.686 nan 8.360 nan 0.000 0.467 366 C N 0.636 119.929 119.300 -0.013 0.000 2.425 366 C HA -0.081 4.400 4.460 0.035 0.000 0.277 366 C C 2.858 177.867 174.990 0.032 0.000 1.280 366 C CA 0.848 59.874 59.018 0.014 0.000 1.744 366 C CB -0.861 26.888 27.740 0.016 0.000 1.989 366 C HN 0.502 nan 8.230 nan 0.000 0.491 367 A N 0.436 123.280 122.820 0.040 0.000 1.877 367 A HA -0.096 4.245 4.320 0.035 0.000 0.216 367 A C 2.110 179.754 177.584 0.101 0.000 1.186 367 A CA 1.435 53.491 52.037 0.031 0.000 0.620 367 A CB -0.627 18.400 19.000 0.044 0.000 0.822 367 A HN 0.596 nan 8.150 nan 0.000 0.443 368 L N -0.701 120.602 121.223 0.134 0.000 2.083 368 L HA -0.202 4.159 4.340 0.035 0.000 0.209 368 L C 2.618 179.574 176.870 0.142 0.000 1.083 368 L CA 1.892 56.856 54.840 0.207 0.000 0.752 368 L CB -0.429 41.717 42.059 0.145 0.000 0.899 368 L HN 0.487 nan 8.230 nan 0.000 0.433 369 K N -0.016 120.433 120.400 0.081 0.000 1.991 369 K HA -0.247 4.094 4.320 0.035 0.000 0.212 369 K C 2.401 179.043 176.600 0.069 0.000 1.049 369 K CA 1.883 58.203 56.287 0.054 0.000 0.932 369 K CB -0.254 32.273 32.500 0.045 0.000 0.717 369 K HN 0.103 nan 8.250 nan 0.000 0.441 370 S N -0.171 115.568 115.700 0.065 0.000 2.407 370 S HA -0.204 4.287 4.470 0.035 0.000 0.235 370 S C 1.659 176.324 174.600 0.107 0.000 1.036 370 S CA 1.527 59.749 58.200 0.036 0.000 1.013 370 S CB -0.452 62.708 63.200 -0.066 0.000 0.820 370 S HN 0.623 nan 8.310 nan 0.000 0.476 371 W N 1.911 123.170 121.300 -0.068 0.000 2.443 371 W HA 0.190 4.871 4.660 0.035 0.000 0.296 371 W C 2.251 178.752 176.519 -0.031 0.000 1.202 371 W CA 1.115 58.428 57.345 -0.053 0.000 1.312 371 W CB -0.864 28.572 29.460 -0.039 0.000 1.120 371 W HN 0.279 nan 8.180 nan 0.000 0.536 372 K N 0.215 120.608 120.400 -0.011 0.000 2.057 372 K HA -0.150 4.191 4.320 0.035 0.000 0.206 372 K C 1.589 178.165 176.600 -0.041 0.000 1.050 372 K CA 1.765 57.967 56.287 -0.141 0.000 0.935 372 K CB -0.200 32.217 32.500 -0.140 0.000 0.715 372 K HN 0.078 nan 8.250 nan 0.000 0.439 373 E N 0.108 120.315 120.200 0.010 0.000 2.479 373 E HA 0.062 4.433 4.350 0.035 0.000 0.193 373 E C -0.673 175.950 176.600 0.039 0.000 1.049 373 E CA -0.142 56.271 56.400 0.021 0.000 0.870 373 E CB 0.390 30.106 29.700 0.027 0.000 0.944 373 E HN 0.184 nan 8.360 nan 0.000 0.492 374 R N 0.531 121.065 120.500 0.056 0.000 3.416 374 R HA -0.225 4.136 4.340 0.035 0.000 0.263 374 R C -0.331 175.998 176.300 0.048 0.000 1.053 374 R CA 0.899 57.034 56.100 0.058 0.000 0.705 374 R CB -2.431 27.901 30.300 0.052 0.000 1.124 374 R HN 0.316 nan 8.270 nan 0.000 0.444 375 R N -1.975 118.551 120.500 0.042 0.000 2.716 375 R HA 0.422 4.783 4.340 0.035 0.000 0.271 375 R C -1.311 175.035 176.300 0.077 0.000 1.028 375 R CA -1.112 55.041 56.100 0.089 0.000 0.883 375 R CB 0.579 30.944 30.300 0.109 0.000 1.250 375 R HN -0.006 nan 8.270 nan 0.000 0.465 376 W N 1.509 122.811 121.300 0.004 0.000 2.210 376 W HA 0.309 4.990 4.660 0.035 0.000 0.330 376 W C -0.055 176.468 176.519 0.007 0.000 1.334 376 W CA -0.056 57.286 57.345 -0.004 0.000 1.227 376 W CB 0.591 30.046 29.460 -0.008 0.000 1.178 376 W HN 0.268 nan 8.180 nan 0.000 0.560 377 I N 3.910 124.616 120.570 0.227 0.000 2.406 377 I HA 0.120 4.311 4.170 0.035 0.000 0.290 377 I C -0.253 175.971 176.117 0.177 0.000 0.999 377 I CA -1.279 60.114 61.300 0.156 0.000 1.124 377 I CB 1.089 39.140 38.000 0.084 0.000 1.289 377 I HN 0.262 nan 8.210 nan 0.000 0.441 378 D N 5.061 125.545 120.400 0.141 0.000 2.351 378 D HA 0.173 4.834 4.640 0.035 0.000 0.251 378 D C -0.061 176.296 176.300 0.095 0.000 1.137 378 D CA -0.128 53.944 54.000 0.121 0.000 0.879 378 D CB 1.799 42.651 40.800 0.087 0.000 1.181 378 D HN 0.077 nan 8.370 nan 0.000 0.448 379 V N 2.441 122.412 119.914 0.096 0.000 2.415 379 V HA 0.285 4.426 4.120 0.035 0.000 0.267 379 V C 0.780 176.909 176.094 0.059 0.000 1.042 379 V CA -0.711 61.628 62.300 0.064 0.000 1.000 379 V CB 0.445 32.310 31.823 0.070 0.000 1.015 379 V HN 0.628 nan 8.190 nan 0.000 0.478 380 A N 8.399 131.253 122.820 0.058 0.000 2.440 380 A HA 0.547 4.888 4.320 0.035 0.000 0.251 380 A C -2.128 175.506 177.584 0.084 0.000 1.089 380 A CA -1.148 50.935 52.037 0.077 0.000 0.779 380 A CB -0.204 18.857 19.000 0.101 0.000 1.022 380 A HN 0.696 nan 8.150 nan 0.000 0.492 381 P HA 0.122 nan 4.420 nan 0.000 0.266 381 P C -0.353 177.006 177.300 0.099 0.000 1.215 381 P CA 0.184 63.330 63.100 0.077 0.000 0.763 381 P CB 0.136 31.873 31.700 0.060 0.000 0.806 382 I N 4.274 124.913 120.570 0.116 0.000 2.742 382 I HA -0.094 4.097 4.170 0.035 0.000 0.287 382 I C 0.973 177.152 176.117 0.103 0.000 1.186 382 I CA 0.213 61.605 61.300 0.153 0.000 1.417 382 I CB -0.333 37.772 38.000 0.176 0.000 1.377 382 I HN 0.556 nan 8.210 nan 0.000 0.556 383 K N 0.000 120.456 120.400 0.094 0.000 2.780 383 K HA 0.000 4.341 4.320 0.035 0.000 0.191 383 K CA 0.000 56.319 56.287 0.053 0.000 0.838 383 K CB 0.000 32.516 32.500 0.027 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543