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 1q3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEGPEIRRAA DNLEAAIKGK PLTDVWFAFP QLKTYQSQLI GQHVTHVETR DATA SEQUENCE GKALLTHFSN DLTLYSHNQL YGVWRVVDTG EEPQTTRVLR VKLQTADKTI DATA SEQUENCE LLYSASDIEM LRPEQLTTHP FLQRVGPDVL DPNLTPEVVK ERLLSPRFRN DATA SEQUENCE RQFAGLLLDQ AFLAGLGNYL RVEILWQVGL TGNHKAKDLN AAQLDALAHA DATA SEQUENCE LLEIPRFSYA TRGQVDENKH HGALFRFKVF HRDGEPCERC GSIIEKTTLX DATA SEQUENCE XXPFYWCPGC QH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 E N 0.360 120.567 120.200 0.012 0.000 2.534 2 E HA 0.509 4.882 4.350 0.037 0.000 0.179 2 E C 0.727 177.337 176.600 0.016 0.000 0.916 2 E CA 1.144 57.555 56.400 0.020 0.000 1.354 2 E CB -0.237 29.475 29.700 0.019 0.000 1.321 2 E HN 0.715 nan 8.360 nan 0.000 0.663 3 G N 0.653 109.455 108.800 0.005 0.000 2.645 3 G HA2 -0.218 3.764 3.960 0.037 0.000 0.246 3 G HA3 -0.218 3.764 3.960 0.037 0.000 0.246 3 G C -1.112 173.788 174.900 0.001 0.000 1.322 3 G CA 0.127 45.236 45.100 0.014 0.000 0.898 3 G HN 0.318 nan 8.290 nan 0.000 0.573 4 P HA -0.035 nan 4.420 nan 0.000 0.216 4 P C 1.604 178.910 177.300 0.010 0.000 1.150 4 P CA 1.801 64.916 63.100 0.025 0.000 0.843 4 P CB -0.072 31.665 31.700 0.062 0.000 0.787 5 E N -0.165 120.045 120.200 0.018 0.000 2.181 5 E HA -0.355 4.017 4.350 0.037 0.000 0.225 5 E C 2.052 178.652 176.600 0.001 0.000 1.073 5 E CA 2.651 59.059 56.400 0.014 0.000 0.916 5 E CB -0.842 28.869 29.700 0.018 0.000 0.793 5 E HN 0.162 nan 8.360 nan 0.000 0.472 6 I N 0.534 121.098 120.570 -0.009 0.000 2.202 6 I HA -0.104 4.088 4.170 0.037 0.000 0.242 6 I C 2.521 178.617 176.117 -0.035 0.000 1.091 6 I CA 2.264 63.550 61.300 -0.024 0.000 1.368 6 I CB -1.241 36.743 38.000 -0.025 0.000 1.058 6 I HN 0.117 nan 8.210 nan 0.000 0.410 7 R N 0.234 120.713 120.500 -0.035 0.000 2.235 7 R HA -0.062 4.301 4.340 0.037 0.000 0.213 7 R C 2.303 178.584 176.300 -0.033 0.000 1.059 7 R CA 1.309 57.385 56.100 -0.040 0.000 0.997 7 R CB -0.834 29.440 30.300 -0.044 0.000 0.884 7 R HN 0.694 nan 8.270 nan 0.000 0.462 8 R N -0.450 120.039 120.500 -0.020 0.000 2.066 8 R HA -0.040 4.323 4.340 0.037 0.000 0.232 8 R C 1.852 178.137 176.300 -0.026 0.000 1.131 8 R CA 1.472 57.565 56.100 -0.012 0.000 0.955 8 R CB -0.342 29.960 30.300 0.004 0.000 0.851 8 R HN 0.277 nan 8.270 nan 0.000 0.432 9 A N 0.811 123.614 122.820 -0.028 0.000 1.902 9 A HA -0.122 4.220 4.320 0.037 0.000 0.217 9 A C 2.337 179.852 177.584 -0.115 0.000 1.181 9 A CA 1.756 53.767 52.037 -0.043 0.000 0.623 9 A CB -0.719 18.274 19.000 -0.011 0.000 0.818 9 A HN 0.531 nan 8.150 nan 0.000 0.443 10 A N -0.087 122.663 122.820 -0.118 0.000 1.902 10 A HA -0.196 4.147 4.320 0.037 0.000 0.217 10 A C 1.785 179.292 177.584 -0.128 0.000 1.181 10 A CA 1.816 53.760 52.037 -0.154 0.000 0.623 10 A CB -0.534 18.398 19.000 -0.113 0.000 0.818 10 A HN 0.504 nan 8.150 nan 0.000 0.443 11 D N -0.037 120.314 120.400 -0.081 0.000 2.144 11 D HA -0.111 4.552 4.640 0.037 0.000 0.200 11 D C 1.483 177.745 176.300 -0.063 0.000 0.978 11 D CA 0.913 54.878 54.000 -0.059 0.000 0.833 11 D CB -0.327 40.453 40.800 -0.033 0.000 0.961 11 D HN 0.355 nan 8.370 nan 0.000 0.470 12 N N 0.841 119.500 118.700 -0.067 0.000 2.120 12 N HA -0.074 4.688 4.740 0.037 0.000 0.188 12 N C 2.166 177.622 175.510 -0.090 0.000 1.024 12 N CA 0.454 53.471 53.050 -0.057 0.000 0.852 12 N CB -0.329 38.138 38.487 -0.035 0.000 1.003 12 N HN 0.270 nan 8.380 nan 0.000 0.424 13 L N 1.301 122.424 121.223 -0.166 0.000 2.027 13 L HA -0.104 4.258 4.340 0.037 0.000 0.206 13 L C 2.174 178.944 176.870 -0.166 0.000 1.074 13 L CA 1.145 55.842 54.840 -0.239 0.000 0.745 13 L CB -0.487 41.298 42.059 -0.457 0.000 0.898 13 L HN 0.188 nan 8.230 nan 0.000 0.433 14 E N 0.524 120.643 120.200 -0.135 0.000 2.051 14 E HA -0.234 4.138 4.350 0.037 0.000 0.192 14 E C 2.326 178.895 176.600 -0.050 0.000 0.991 14 E CA 1.252 57.604 56.400 -0.081 0.000 0.799 14 E CB -0.201 29.467 29.700 -0.053 0.000 0.748 14 E HN 0.482 nan 8.360 nan 0.000 0.449 15 A N 1.630 124.423 122.820 -0.046 0.000 1.917 15 A HA -0.217 4.126 4.320 0.037 0.000 0.219 15 A C 2.398 179.967 177.584 -0.024 0.000 1.182 15 A CA 2.057 54.077 52.037 -0.029 0.000 0.633 15 A CB -0.695 18.291 19.000 -0.024 0.000 0.819 15 A HN 0.314 nan 8.150 nan 0.000 0.448 16 A N -0.119 122.681 122.820 -0.033 0.000 1.873 16 A HA 0.097 4.439 4.320 0.037 0.000 0.215 16 A C 1.874 179.450 177.584 -0.013 0.000 1.186 16 A CA 1.645 53.670 52.037 -0.020 0.000 0.616 16 A CB -0.450 18.537 19.000 -0.022 0.000 0.823 16 A HN 1.183 nan 8.150 nan 0.000 0.442 17 I N -4.564 115.992 120.570 -0.023 0.000 4.390 17 I HA 0.341 4.533 4.170 0.037 0.000 0.334 17 I C 0.236 176.365 176.117 0.020 0.000 1.379 17 I CA -0.459 60.843 61.300 0.003 0.000 1.197 17 I CB 0.088 38.098 38.000 0.016 0.000 1.396 17 I HN 0.002 nan 8.210 nan 0.000 0.511 18 K N 2.532 122.935 120.400 0.004 0.000 2.447 18 K HA 0.284 4.626 4.320 0.037 0.000 0.281 18 K C 1.305 177.928 176.600 0.038 0.000 1.031 18 K CA 1.379 57.687 56.287 0.035 0.000 1.019 18 K CB 0.297 32.808 32.500 0.019 0.000 0.918 18 K HN 0.523 nan 8.250 nan 0.000 0.476 19 G N 3.313 112.168 108.800 0.092 0.000 2.212 19 G HA2 -0.307 3.675 3.960 0.037 0.000 0.266 19 G HA3 -0.307 3.675 3.960 0.037 0.000 0.266 19 G C -0.394 174.397 174.900 -0.181 0.000 0.978 19 G CA 0.489 45.513 45.100 -0.127 0.000 0.632 19 G HN 0.619 nan 8.290 nan 0.000 0.537 20 K N 1.360 121.757 120.400 -0.005 0.000 2.201 20 K HA 0.449 4.792 4.320 0.037 0.000 0.278 20 K C -2.613 174.041 176.600 0.090 0.000 1.027 20 K CA -1.920 54.375 56.287 0.013 0.000 0.909 20 K CB 1.294 33.808 32.500 0.023 0.000 1.062 20 K HN 0.004 nan 8.250 nan 0.000 0.465 21 P HA -0.027 nan 4.420 nan 0.000 0.263 21 P C -0.717 176.640 177.300 0.094 0.000 1.195 21 P CA 0.121 63.285 63.100 0.107 0.000 0.762 21 P CB 0.399 32.139 31.700 0.065 0.000 0.799 22 L N 3.152 124.440 121.223 0.109 0.000 2.410 22 L HA 0.131 4.494 4.340 0.037 0.000 0.273 22 L C 1.676 178.574 176.870 0.047 0.000 1.144 22 L CA 0.321 55.208 54.840 0.078 0.000 0.863 22 L CB 0.307 42.411 42.059 0.075 0.000 1.140 22 L HN 0.471 nan 8.230 nan 0.000 0.463 23 T N -2.785 111.790 114.554 0.035 0.000 3.022 23 T HA 0.170 4.542 4.350 0.037 0.000 0.250 23 T C 0.131 174.839 174.700 0.014 0.000 1.060 23 T CA -0.154 61.960 62.100 0.023 0.000 1.013 23 T CB 0.234 69.113 68.868 0.019 0.000 0.982 23 T HN 0.501 nan 8.240 nan 0.000 0.508 24 D N -0.216 120.191 120.400 0.011 0.000 2.836 24 D HA 0.501 5.163 4.640 0.037 0.000 0.215 24 D C -1.873 174.419 176.300 -0.014 0.000 1.255 24 D CA -0.422 53.580 54.000 0.003 0.000 0.822 24 D CB 2.343 43.143 40.800 0.001 0.000 1.656 24 D HN 0.009 nan 8.370 nan 0.000 0.511 25 V N 3.458 123.350 119.914 -0.037 0.000 2.623 25 V HA 0.639 4.781 4.120 0.037 0.000 0.304 25 V C -1.197 174.799 176.094 -0.163 0.000 1.054 25 V CA -0.729 61.479 62.300 -0.153 0.000 0.882 25 V CB 1.971 33.678 31.823 -0.192 0.000 1.002 25 V HN 0.642 nan 8.190 nan 0.000 0.424 26 W N 6.332 127.328 121.300 -0.508 0.000 2.998 26 W HA 0.820 5.502 4.660 0.037 0.000 0.335 26 W C -2.082 174.077 176.519 -0.600 0.000 1.110 26 W CA -0.842 56.255 57.345 -0.413 0.000 1.230 26 W CB 1.874 31.205 29.460 -0.215 0.000 1.405 26 W HN 0.385 nan 8.180 nan 0.000 0.493 27 F N 4.123 123.540 119.950 -0.889 0.000 2.540 27 F HA 0.536 5.085 4.527 0.037 0.000 0.317 27 F C 1.004 175.917 175.800 -1.478 0.000 1.104 27 F CA -0.536 56.930 58.000 -0.889 0.000 0.913 27 F CB 1.662 40.414 39.000 -0.413 0.000 1.170 27 F HN 0.513 nan 8.300 nan 0.000 0.450 28 A N 2.329 124.457 122.820 -1.153 0.000 1.929 28 A HA 0.029 4.371 4.320 0.037 0.000 0.216 28 A C 0.610 178.067 177.584 -0.210 0.000 1.176 28 A CA 0.886 52.440 52.037 -0.805 0.000 0.628 28 A CB -0.527 18.246 19.000 -0.377 0.000 0.816 28 A HN 0.422 nan 8.150 nan 0.000 0.444 29 F N -0.106 119.733 119.950 -0.185 0.000 2.495 29 F HA 0.286 4.835 4.527 0.037 0.000 0.365 29 F C -1.407 174.333 175.800 -0.100 0.000 1.090 29 F CA -2.298 55.640 58.000 -0.104 0.000 1.235 29 F CB -0.018 38.935 39.000 -0.079 0.000 1.119 29 F HN 0.015 nan 8.300 nan 0.000 0.562 30 P HA -0.205 nan 4.420 nan 0.000 0.215 30 P C 1.492 178.799 177.300 0.012 0.000 1.153 30 P CA 1.519 64.641 63.100 0.038 0.000 0.853 30 P CB 0.025 31.736 31.700 0.019 0.000 0.788 31 Q N -0.461 119.350 119.800 0.017 0.000 2.515 31 Q HA -0.057 4.305 4.340 0.037 0.000 0.212 31 Q C 1.431 177.435 176.000 0.006 0.000 0.970 31 Q CA 1.184 56.984 55.803 -0.006 0.000 0.941 31 Q CB -0.818 27.916 28.738 -0.007 0.000 0.998 31 Q HN 0.346 nan 8.270 nan 0.000 0.518 32 L N -0.361 120.877 121.223 0.025 0.000 2.638 32 L HA 0.137 4.499 4.340 0.037 0.000 0.232 32 L C 1.874 178.762 176.870 0.030 0.000 1.099 32 L CA -0.213 54.621 54.840 -0.011 0.000 0.883 32 L CB 0.059 41.965 42.059 -0.256 0.000 1.136 32 L HN -0.058 nan 8.230 nan 0.000 0.492 33 K N -0.054 120.354 120.400 0.014 0.000 2.160 33 K HA -0.184 4.158 4.320 0.037 0.000 0.206 33 K C 1.990 178.576 176.600 -0.023 0.000 1.047 33 K CA 1.578 57.883 56.287 0.030 0.000 0.930 33 K CB -0.584 31.909 32.500 -0.012 0.000 0.720 33 K HN 0.125 nan 8.250 nan 0.000 0.450 34 T N 0.014 114.452 114.554 -0.194 0.000 2.977 34 T HA -0.130 4.243 4.350 0.037 0.000 0.271 34 T C 1.181 175.681 174.700 -0.333 0.000 1.105 34 T CA 0.963 62.875 62.100 -0.314 0.000 1.116 34 T CB -0.099 68.479 68.868 -0.483 0.000 0.878 34 T HN 0.179 nan 8.240 nan 0.000 0.509 35 Y N 0.974 121.287 120.300 0.022 0.000 2.482 35 Y HA 0.302 4.874 4.550 0.037 0.000 0.270 35 Y C 2.423 178.382 175.900 0.097 0.000 1.152 35 Y CA -0.413 57.705 58.100 0.030 0.000 1.292 35 Y CB -0.316 38.123 38.460 -0.036 0.000 1.070 35 Y HN 0.287 nan 8.280 nan 0.000 0.528 36 Q N 0.344 120.292 119.800 0.248 0.000 1.948 36 Q HA -0.226 4.137 4.340 0.037 0.000 0.205 36 Q C 2.503 178.537 176.000 0.057 0.000 0.992 36 Q CA 2.537 58.425 55.803 0.141 0.000 0.849 36 Q CB -0.423 28.369 28.738 0.091 0.000 0.918 36 Q HN 0.537 nan 8.270 nan 0.000 0.421 37 S N 0.283 116.009 115.700 0.042 0.000 2.382 37 S HA -0.283 4.209 4.470 0.037 0.000 0.228 37 S C 1.972 176.585 174.600 0.021 0.000 1.027 37 S CA 1.520 59.735 58.200 0.025 0.000 0.991 37 S CB -0.380 62.831 63.200 0.019 0.000 0.823 37 S HN 0.395 nan 8.310 nan 0.000 0.469 38 Q N 0.702 120.521 119.800 0.031 0.000 2.234 38 Q HA -0.002 4.360 4.340 0.037 0.000 0.206 38 Q C 1.864 177.867 176.000 0.004 0.000 0.980 38 Q CA 1.367 57.189 55.803 0.031 0.000 0.869 38 Q CB -0.257 28.520 28.738 0.066 0.000 0.912 38 Q HN 0.671 nan 8.270 nan 0.000 0.436 39 L N 0.575 121.784 121.223 -0.025 0.000 2.529 39 L HA 0.124 4.486 4.340 0.037 0.000 0.223 39 L C 0.246 177.089 176.870 -0.046 0.000 1.113 39 L CA -0.521 54.259 54.840 -0.100 0.000 0.861 39 L CB 0.265 42.171 42.059 -0.255 0.000 1.012 39 L HN 0.200 nan 8.230 nan 0.000 0.461 40 I N 1.266 121.829 120.570 -0.012 0.000 2.662 40 I HA 0.044 4.236 4.170 0.037 0.000 0.285 40 I C 1.465 177.597 176.117 0.026 0.000 1.161 40 I CA 1.108 62.413 61.300 0.009 0.000 1.415 40 I CB -0.222 37.785 38.000 0.013 0.000 1.385 40 I HN 0.384 nan 8.210 nan 0.000 0.552 41 G N 5.087 113.913 108.800 0.044 0.000 2.213 41 G HA2 -0.181 3.801 3.960 0.037 0.000 0.236 41 G HA3 -0.181 3.801 3.960 0.037 0.000 0.236 41 G C 0.442 175.402 174.900 0.099 0.000 0.991 41 G CA -0.383 44.755 45.100 0.063 0.000 0.629 41 G HN 0.523 nan 8.290 nan 0.000 0.517 42 Q N 0.747 120.597 119.800 0.083 0.000 2.222 42 Q HA 0.584 4.947 4.340 0.037 0.000 0.211 42 Q C 0.471 176.583 176.000 0.187 0.000 1.013 42 Q CA 0.055 55.914 55.803 0.094 0.000 0.993 42 Q CB 0.986 29.736 28.738 0.020 0.000 1.151 42 Q HN 0.892 nan 8.270 nan 0.000 0.544 43 H N -3.363 115.804 119.070 0.161 0.000 3.008 43 H HA 0.463 5.041 4.556 0.037 0.000 0.354 43 H C -1.048 174.416 175.328 0.226 0.000 1.252 43 H CA -0.923 55.228 56.048 0.171 0.000 1.117 43 H CB 0.382 30.203 29.762 0.099 0.000 1.857 43 H HN 0.229 nan 8.280 nan 0.000 0.547 44 V N 2.463 122.528 119.914 0.252 0.000 2.508 44 V HA -0.002 4.140 4.120 0.037 0.000 0.281 44 V C 1.765 177.947 176.094 0.146 0.000 1.041 44 V CA 0.749 63.076 62.300 0.044 0.000 1.016 44 V CB 1.029 32.809 31.823 -0.073 0.000 0.984 44 V HN 1.033 nan 8.190 nan 0.000 0.478 45 T N 1.486 116.093 114.554 0.088 0.000 2.937 45 T HA 0.040 4.412 4.350 0.037 0.000 0.260 45 T C 0.523 175.386 174.700 0.272 0.000 1.051 45 T CA 1.112 63.346 62.100 0.224 0.000 1.141 45 T CB -0.017 68.990 68.868 0.230 0.000 0.879 45 T HN 0.913 nan 8.240 nan 0.000 0.459 46 H N -1.782 117.280 119.070 -0.012 0.000 2.969 46 H HA 0.512 5.090 4.556 0.037 0.000 0.304 46 H C -2.382 172.927 175.328 -0.031 0.000 1.400 46 H CA -1.118 54.915 56.048 -0.026 0.000 1.182 46 H CB 0.998 30.746 29.762 -0.024 0.000 1.865 46 H HN 0.055 nan 8.280 nan 0.000 0.512 47 V N 1.587 121.442 119.914 -0.099 0.000 2.350 47 V HA 0.229 4.371 4.120 0.037 0.000 0.285 47 V C 0.343 176.384 176.094 -0.088 0.000 1.014 47 V CA -0.533 61.640 62.300 -0.210 0.000 0.831 47 V CB 1.231 32.907 31.823 -0.245 0.000 1.000 47 V HN 0.756 nan 8.190 nan 0.000 0.433 48 E N 3.004 123.154 120.200 -0.083 0.000 2.266 48 E HA 0.426 4.798 4.350 0.037 0.000 0.277 48 E C -0.643 175.937 176.600 -0.033 0.000 1.018 48 E CA -0.447 55.969 56.400 0.027 0.000 0.840 48 E CB 1.281 31.074 29.700 0.155 0.000 1.082 48 E HN 0.645 nan 8.360 nan 0.000 0.395 49 T N 4.609 119.155 114.554 -0.014 0.000 2.799 49 T HA 0.427 4.799 4.350 0.037 0.000 0.286 49 T C -0.404 174.305 174.700 0.015 0.000 0.973 49 T CA -0.730 61.355 62.100 -0.025 0.000 1.035 49 T CB 0.642 69.488 68.868 -0.036 0.000 0.932 49 T HN 0.256 nan 8.240 nan 0.000 0.469 50 R N 2.469 123.001 120.500 0.054 0.000 2.576 50 R HA 0.519 4.881 4.340 0.037 0.000 0.283 50 R C 0.816 177.270 176.300 0.257 0.000 1.493 50 R CA -0.241 55.946 56.100 0.146 0.000 1.170 50 R CB 0.726 31.172 30.300 0.243 0.000 1.189 50 R HN 1.038 nan 8.270 nan 0.000 0.542 51 G N 2.944 111.839 108.800 0.159 0.000 2.574 51 G HA2 -0.384 3.598 3.960 0.037 0.000 0.286 51 G HA3 -0.384 3.598 3.960 0.037 0.000 0.286 51 G C 0.286 175.265 174.900 0.131 0.000 1.212 51 G CA 0.135 45.367 45.100 0.220 0.000 0.979 51 G HN 0.515 nan 8.290 nan 0.000 0.557 52 K N 1.534 121.995 120.400 0.102 0.000 2.469 52 K HA 0.531 4.873 4.320 0.037 0.000 0.201 52 K C 0.844 177.102 176.600 -0.569 0.000 1.028 52 K CA 0.478 56.656 56.287 -0.182 0.000 1.170 52 K CB 0.348 32.773 32.500 -0.126 0.000 0.874 52 K HN 0.750 nan 8.250 nan 0.000 0.507 53 A N 0.790 123.364 122.820 -0.410 0.000 2.311 53 A HA 0.625 4.968 4.320 0.037 0.000 0.334 53 A C -1.072 176.351 177.584 -0.268 0.000 1.139 53 A CA -0.616 51.109 52.037 -0.520 0.000 0.830 53 A CB 0.815 19.553 19.000 -0.437 0.000 1.234 53 A HN 0.091 nan 8.150 nan 0.000 0.483 54 L N 0.599 121.631 121.223 -0.319 0.000 2.365 54 L HA 0.537 4.899 4.340 0.037 0.000 0.273 54 L C -0.714 175.999 176.870 -0.262 0.000 1.000 54 L CA -0.163 54.544 54.840 -0.222 0.000 0.819 54 L CB 1.520 43.484 42.059 -0.158 0.000 1.284 54 L HN 0.613 nan 8.230 nan 0.000 0.418 55 L N 3.033 124.106 121.223 -0.250 0.000 2.324 55 L HA 0.415 4.777 4.340 0.037 0.000 0.274 55 L C -0.273 176.255 176.870 -0.571 0.000 1.012 55 L CA -0.304 54.319 54.840 -0.362 0.000 0.859 55 L CB 1.480 43.346 42.059 -0.322 0.000 1.224 55 L HN 0.550 nan 8.230 nan 0.000 0.429 56 T N 2.025 116.251 114.554 -0.547 0.000 2.747 56 T HA 0.253 4.625 4.350 0.037 0.000 0.301 56 T C -0.018 174.128 174.700 -0.924 0.000 0.952 56 T CA -0.376 61.324 62.100 -0.667 0.000 0.983 56 T CB -0.229 68.305 68.868 -0.557 0.000 0.930 56 T HN 0.257 nan 8.240 nan 0.000 0.494 57 H N 3.074 121.733 119.070 -0.685 0.000 2.580 57 H HA 0.303 4.881 4.556 0.037 0.000 0.322 57 H C -0.343 174.634 175.328 -0.585 0.000 1.082 57 H CA -0.174 55.533 56.048 -0.568 0.000 1.383 57 H CB 0.517 29.941 29.762 -0.562 0.000 1.450 57 H HN 0.423 nan 8.280 nan 0.000 0.505 58 F N -0.051 119.906 119.950 0.011 0.000 2.470 58 F HA 0.078 4.628 4.527 0.038 0.000 0.329 58 F C 1.734 177.485 175.800 -0.082 0.000 1.072 58 F CA -0.834 57.139 58.000 -0.047 0.000 0.989 58 F CB 1.357 40.338 39.000 -0.032 0.000 1.193 58 F HN 0.458 nan 8.300 nan 0.000 0.481 59 S N -0.265 115.415 115.700 -0.033 0.000 2.537 59 S HA -0.177 4.315 4.470 0.037 0.000 0.240 59 S C 0.936 175.528 174.600 -0.013 0.000 0.981 59 S CA 1.029 59.139 58.200 -0.150 0.000 0.948 59 S CB -0.791 62.100 63.200 -0.516 0.000 0.759 59 S HN 0.726 nan 8.310 nan 0.000 0.531 60 N N 0.750 119.482 118.700 0.052 0.000 2.251 60 N HA 0.078 4.840 4.740 0.037 0.000 0.217 60 N C -0.371 175.184 175.510 0.075 0.000 1.124 60 N CA 0.397 53.479 53.050 0.053 0.000 0.843 60 N CB -0.377 38.135 38.487 0.041 0.000 1.024 60 N HN 0.187 nan 8.380 nan 0.000 0.501 61 D N -0.843 119.615 120.400 0.097 0.000 2.876 61 D HA -0.156 4.506 4.640 0.037 0.000 0.196 61 D C -0.294 176.080 176.300 0.124 0.000 1.014 61 D CA 0.484 54.546 54.000 0.102 0.000 1.012 61 D CB -1.165 39.677 40.800 0.070 0.000 1.080 61 D HN 0.348 nan 8.370 nan 0.000 0.438 62 L N 0.613 121.926 121.223 0.149 0.000 2.453 62 L HA 0.358 4.720 4.340 0.037 0.000 0.261 62 L C 0.696 177.696 176.870 0.216 0.000 1.179 62 L CA 0.571 55.487 54.840 0.127 0.000 0.813 62 L CB 1.132 43.221 42.059 0.050 0.000 1.110 62 L HN -0.159 nan 8.230 nan 0.000 0.466 63 T N 2.862 117.466 114.554 0.084 0.000 2.937 63 T HA 0.345 4.717 4.350 0.037 0.000 0.297 63 T C -0.770 173.900 174.700 -0.049 0.000 0.991 63 T CA -0.440 61.618 62.100 -0.070 0.000 0.990 63 T CB 1.557 70.323 68.868 -0.170 0.000 0.991 63 T HN 0.221 nan 8.240 nan 0.000 0.440 64 L N 4.786 125.985 121.223 -0.041 0.000 2.278 64 L HA 0.527 4.889 4.340 0.037 0.000 0.287 64 L C -0.870 175.990 176.870 -0.017 0.000 1.072 64 L CA -0.503 54.368 54.840 0.051 0.000 0.819 64 L CB 0.077 42.279 42.059 0.237 0.000 1.176 64 L HN 0.691 nan 8.230 nan 0.000 0.435 65 Y N 5.087 125.332 120.300 -0.091 0.000 2.320 65 Y HA 0.651 5.223 4.550 0.037 0.000 0.334 65 Y C -0.363 175.530 175.900 -0.013 0.000 1.055 65 Y CA -0.227 57.811 58.100 -0.103 0.000 1.143 65 Y CB 1.191 39.544 38.460 -0.178 0.000 1.193 65 Y HN 0.732 nan 8.280 nan 0.000 0.477 66 S N 5.611 120.924 115.700 -0.645 0.000 2.572 66 S HA 0.330 4.822 4.470 0.037 0.000 0.274 66 S C -1.897 172.382 174.600 -0.535 0.000 1.150 66 S CA -0.833 57.136 58.200 -0.385 0.000 0.944 66 S CB 1.353 64.550 63.200 -0.005 0.000 1.071 66 S HN 0.858 nan 8.310 nan 0.000 0.479 67 H N 2.311 121.120 119.070 -0.435 0.000 2.860 67 H HA 0.450 5.029 4.556 0.037 0.000 0.312 67 H C 0.388 175.616 175.328 -0.166 0.000 0.995 67 H CA -0.579 55.261 56.048 -0.347 0.000 1.311 67 H CB 0.930 30.469 29.762 -0.371 0.000 1.478 67 H HN 0.901 nan 8.280 nan 0.000 0.508 68 N N 3.295 122.015 118.700 0.034 0.000 2.272 68 N HA -0.184 4.578 4.740 0.037 0.000 0.185 68 N C 0.593 176.168 175.510 0.107 0.000 1.014 68 N CA 0.497 53.577 53.050 0.051 0.000 0.870 68 N CB 0.291 38.788 38.487 0.016 0.000 0.975 68 N HN 0.625 nan 8.380 nan 0.000 0.433 69 Q N -0.812 119.155 119.800 0.278 0.000 1.802 69 Q HA -0.289 4.073 4.340 0.037 0.000 0.387 69 Q C 1.426 177.398 176.000 -0.046 0.000 0.822 69 Q CA 1.585 57.433 55.803 0.075 0.000 0.840 69 Q CB -1.444 27.261 28.738 -0.055 0.000 3.553 69 Q HN 0.279 nan 8.270 nan 0.000 0.735 70 L N -1.056 120.039 121.223 -0.212 0.000 2.162 70 L HA -0.081 4.281 4.340 0.037 0.000 0.205 70 L C 1.941 178.506 176.870 -0.507 0.000 1.086 70 L CA 1.409 55.963 54.840 -0.478 0.000 0.778 70 L CB -0.252 41.272 42.059 -0.892 0.000 0.928 70 L HN 0.447 nan 8.230 nan 0.000 0.446 71 Y N -0.675 119.642 120.300 0.028 0.000 2.426 71 Y HA 0.334 4.906 4.550 0.037 0.000 0.249 71 Y C 1.559 177.467 175.900 0.013 0.000 1.103 71 Y CA -0.827 57.285 58.100 0.020 0.000 1.256 71 Y CB -0.465 38.007 38.460 0.019 0.000 1.208 71 Y HN -0.057 nan 8.280 nan 0.000 0.519 72 G N 1.152 110.021 108.800 0.114 0.000 2.432 72 G HA2 0.354 4.336 3.960 0.037 0.000 0.239 72 G HA3 0.354 4.336 3.960 0.037 0.000 0.239 72 G C -0.910 174.002 174.900 0.021 0.000 1.291 72 G CA 0.123 45.242 45.100 0.031 0.000 0.863 72 G HN 0.057 nan 8.290 nan 0.000 0.560 73 V N 3.455 123.362 119.914 -0.012 0.000 2.817 73 V HA 0.591 4.733 4.120 0.037 0.000 0.303 73 V C -1.610 174.514 176.094 0.051 0.000 1.151 73 V CA -1.192 61.142 62.300 0.057 0.000 0.929 73 V CB 1.646 33.528 31.823 0.099 0.000 1.030 73 V HN 0.808 nan 8.190 nan 0.000 0.427 74 W N 5.870 127.218 121.300 0.079 0.000 2.417 74 W HA 0.763 5.445 4.660 0.038 0.000 0.317 74 W C 0.404 176.980 176.519 0.094 0.000 1.121 74 W CA -0.446 56.941 57.345 0.070 0.000 1.208 74 W CB 1.428 30.897 29.460 0.015 0.000 1.253 74 W HN 0.306 nan 8.180 nan 0.000 0.533 75 R N 2.175 122.913 120.500 0.397 0.000 2.575 75 R HA 0.527 4.889 4.340 0.037 0.000 0.293 75 R C -1.444 174.991 176.300 0.225 0.000 0.983 75 R CA -1.101 55.164 56.100 0.275 0.000 0.887 75 R CB 2.152 32.618 30.300 0.277 0.000 1.184 75 R HN 0.198 nan 8.270 nan 0.000 0.445 76 V N 4.228 124.232 119.914 0.149 0.000 2.407 76 V HA 0.379 4.521 4.120 0.037 0.000 0.278 76 V C 0.383 176.528 176.094 0.084 0.000 1.037 76 V CA -0.503 61.858 62.300 0.102 0.000 0.900 76 V CB 1.311 33.170 31.823 0.060 0.000 0.983 76 V HN 0.601 nan 8.190 nan 0.000 0.459 77 V N 1.244 121.204 119.914 0.076 0.000 3.158 77 V HA 0.695 4.837 4.120 0.037 0.000 0.311 77 V C -0.655 175.463 176.094 0.040 0.000 1.181 77 V CA -1.060 61.275 62.300 0.058 0.000 1.054 77 V CB 2.300 34.163 31.823 0.067 0.000 1.085 77 V HN 0.639 nan 8.190 nan 0.000 0.446 78 D N 1.279 121.697 120.400 0.030 0.000 2.302 78 D HA 0.305 4.967 4.640 0.037 0.000 0.248 78 D C 0.043 176.353 176.300 0.018 0.000 1.094 78 D CA 0.109 54.121 54.000 0.020 0.000 0.897 78 D CB 1.623 42.431 40.800 0.015 0.000 1.200 78 D HN 0.763 nan 8.370 nan 0.000 0.429 79 T N 0.936 115.499 114.554 0.014 0.000 2.908 79 T HA 0.330 4.702 4.350 0.037 0.000 0.301 79 T C 1.354 176.055 174.700 0.002 0.000 1.019 79 T CA 0.885 62.990 62.100 0.009 0.000 1.152 79 T CB 0.754 69.626 68.868 0.008 0.000 0.966 79 T HN 0.678 nan 8.240 nan 0.000 0.540 80 G N 2.888 111.685 108.800 -0.005 0.000 2.313 80 G HA2 -0.211 3.771 3.960 0.037 0.000 0.215 80 G HA3 -0.211 3.771 3.960 0.037 0.000 0.215 80 G C 0.106 175.001 174.900 -0.009 0.000 1.023 80 G CA 0.068 45.162 45.100 -0.011 0.000 0.626 80 G HN 0.801 nan 8.290 nan 0.000 0.503 81 E N 1.472 121.672 120.200 0.001 0.000 2.415 81 E HA 0.365 4.737 4.350 0.037 0.000 0.262 81 E C -0.376 176.229 176.600 0.008 0.000 1.038 81 E CA 0.313 56.717 56.400 0.007 0.000 0.921 81 E CB 0.158 29.869 29.700 0.018 0.000 0.950 81 E HN 0.494 nan 8.360 nan 0.000 0.438 82 E N 4.637 124.841 120.200 0.008 0.000 2.437 82 E HA 0.260 4.632 4.350 0.037 0.000 0.238 82 E C -2.295 174.318 176.600 0.022 0.000 0.969 82 E CA -1.722 54.684 56.400 0.010 0.000 0.759 82 E CB 1.332 31.026 29.700 -0.011 0.000 1.283 82 E HN 0.445 nan 8.360 nan 0.000 0.416 83 P HA -0.058 nan 4.420 nan 0.000 0.267 83 P C 0.161 177.461 177.300 -0.001 0.000 1.201 83 P CA 0.299 63.416 63.100 0.029 0.000 0.775 83 P CB 0.592 32.329 31.700 0.062 0.000 0.854 84 Q N 0.385 120.168 119.800 -0.029 0.000 2.201 84 Q HA 0.194 4.556 4.340 0.037 0.000 0.236 84 Q C 0.683 176.640 176.000 -0.071 0.000 0.857 84 Q CA -0.037 55.743 55.803 -0.038 0.000 1.025 84 Q CB -0.405 28.315 28.738 -0.030 0.000 1.124 84 Q HN 0.532 nan 8.270 nan 0.000 0.473 85 T N 0.183 114.662 114.554 -0.124 0.000 2.913 85 T HA 0.238 4.610 4.350 0.037 0.000 0.297 85 T C 1.490 176.096 174.700 -0.157 0.000 1.029 85 T CA 0.605 62.588 62.100 -0.195 0.000 1.104 85 T CB 1.089 69.720 68.868 -0.395 0.000 0.964 85 T HN 0.593 nan 8.240 nan 0.000 0.532 86 T N 2.117 116.595 114.554 -0.127 0.000 3.129 86 T HA 0.230 4.602 4.350 0.037 0.000 0.251 86 T C 0.873 175.533 174.700 -0.065 0.000 1.117 86 T CA -0.132 61.923 62.100 -0.075 0.000 1.034 86 T CB -0.072 68.761 68.868 -0.058 0.000 0.968 86 T HN 0.540 nan 8.240 nan 0.000 0.526 87 R N 1.050 121.470 120.500 -0.134 0.000 2.756 87 R HA 0.347 4.710 4.340 0.037 0.000 0.264 87 R C -0.389 175.992 176.300 0.135 0.000 1.026 87 R CA -0.329 55.734 56.100 -0.061 0.000 1.121 87 R CB 0.367 30.544 30.300 -0.205 0.000 0.999 87 R HN 0.119 nan 8.270 nan 0.000 0.449 88 V N 4.262 124.276 119.914 0.168 0.000 2.488 88 V HA 0.062 4.204 4.120 0.037 0.000 0.277 88 V C 0.075 176.312 176.094 0.238 0.000 1.046 88 V CA -0.456 61.955 62.300 0.185 0.000 0.986 88 V CB 1.080 32.972 31.823 0.115 0.000 0.989 88 V HN 0.434 nan 8.190 nan 0.000 0.475 89 L N 6.850 128.174 121.223 0.169 0.000 2.367 89 L HA 0.381 4.743 4.340 0.037 0.000 0.275 89 L C 1.126 178.030 176.870 0.057 0.000 1.129 89 L CA 0.727 55.529 54.840 -0.063 0.000 0.839 89 L CB 0.504 42.502 42.059 -0.101 0.000 1.133 89 L HN 0.521 nan 8.230 nan 0.000 0.453 90 R N 3.301 123.725 120.500 -0.127 0.000 2.310 90 R HA 0.400 4.762 4.340 0.037 0.000 0.199 90 R C -0.836 175.315 176.300 -0.247 0.000 0.891 90 R CA 0.290 56.243 56.100 -0.245 0.000 1.060 90 R CB 0.532 30.605 30.300 -0.378 0.000 1.188 90 R HN 0.454 nan 8.270 nan 0.000 0.607 91 V N 1.404 121.215 119.914 -0.172 0.000 2.851 91 V HA 0.363 4.505 4.120 0.037 0.000 0.307 91 V C -0.947 175.144 176.094 -0.006 0.000 1.129 91 V CA -1.103 61.154 62.300 -0.073 0.000 0.932 91 V CB 2.984 34.805 31.823 -0.004 0.000 1.024 91 V HN -0.019 nan 8.190 nan 0.000 0.426 92 K N 4.564 124.990 120.400 0.044 0.000 2.545 92 K HA 0.698 5.040 4.320 0.037 0.000 0.252 92 K C -1.846 174.762 176.600 0.014 0.000 0.948 92 K CA -0.572 55.749 56.287 0.058 0.000 0.827 92 K CB 1.407 33.949 32.500 0.071 0.000 1.128 92 K HN 0.679 nan 8.250 nan 0.000 0.429 93 L N 4.661 125.936 121.223 0.088 0.000 2.318 93 L HA 0.377 4.739 4.340 0.037 0.000 0.277 93 L C -0.466 176.446 176.870 0.070 0.000 1.008 93 L CA -0.625 54.265 54.840 0.084 0.000 0.846 93 L CB 1.673 43.836 42.059 0.173 0.000 1.220 93 L HN 0.638 nan 8.230 nan 0.000 0.423 94 Q N 2.765 122.590 119.800 0.042 0.000 2.316 94 Q HA 0.574 4.936 4.340 0.037 0.000 0.264 94 Q C -0.580 175.443 176.000 0.038 0.000 0.987 94 Q CA -0.517 55.306 55.803 0.034 0.000 0.852 94 Q CB 2.193 30.939 28.738 0.014 0.000 1.287 94 Q HN 0.696 nan 8.270 nan 0.000 0.448 95 T N -0.578 113.998 114.554 0.036 0.000 2.905 95 T HA 0.640 5.012 4.350 0.037 0.000 0.283 95 T C 0.990 175.704 174.700 0.022 0.000 1.031 95 T CA -0.124 61.996 62.100 0.035 0.000 1.002 95 T CB 1.018 69.908 68.868 0.038 0.000 1.200 95 T HN 0.596 nan 8.240 nan 0.000 0.560 96 A N 0.927 123.758 122.820 0.019 0.000 1.892 96 A HA -0.117 4.225 4.320 0.037 0.000 0.218 96 A C 1.974 179.564 177.584 0.010 0.000 1.188 96 A CA 2.317 54.361 52.037 0.012 0.000 0.631 96 A CB -1.044 17.962 19.000 0.010 0.000 0.822 96 A HN 0.986 nan 8.150 nan 0.000 0.447 97 D N -2.031 118.375 120.400 0.011 0.000 2.525 97 D HA 0.055 4.717 4.640 0.037 0.000 0.248 97 D C 0.173 176.480 176.300 0.013 0.000 1.000 97 D CA 0.350 54.355 54.000 0.009 0.000 0.923 97 D CB -0.113 40.691 40.800 0.007 0.000 1.101 97 D HN 0.132 nan 8.370 nan 0.000 0.493 98 K N 0.554 120.964 120.400 0.016 0.000 2.156 98 K HA 0.591 4.933 4.320 0.037 0.000 0.254 98 K C -0.533 176.084 176.600 0.028 0.000 0.950 98 K CA -0.431 55.868 56.287 0.020 0.000 0.849 98 K CB 1.967 34.477 32.500 0.016 0.000 1.100 98 K HN -0.054 nan 8.250 nan 0.000 0.434 99 T N 2.224 116.800 114.554 0.036 0.000 2.881 99 T HA 0.550 4.922 4.350 0.037 0.000 0.290 99 T C -0.130 174.615 174.700 0.075 0.000 1.000 99 T CA -0.760 61.369 62.100 0.048 0.000 0.978 99 T CB 0.879 69.769 68.868 0.037 0.000 0.997 99 T HN 0.562 nan 8.240 nan 0.000 0.443 100 I N 1.323 121.956 120.570 0.105 0.000 2.441 100 I HA 0.770 4.962 4.170 0.037 0.000 0.295 100 I C -1.324 174.960 176.117 0.278 0.000 0.994 100 I CA -1.135 60.278 61.300 0.188 0.000 1.144 100 I CB 1.316 39.391 38.000 0.124 0.000 1.314 100 I HN 0.427 nan 8.210 nan 0.000 0.445 101 L N 6.131 127.522 121.223 0.280 0.000 2.386 101 L HA 0.547 4.909 4.340 0.037 0.000 0.271 101 L C -0.971 175.803 176.870 -0.160 0.000 0.993 101 L CA -0.845 54.003 54.840 0.012 0.000 0.819 101 L CB 2.162 44.108 42.059 -0.188 0.000 1.294 101 L HN 0.545 nan 8.230 nan 0.000 0.414 102 L N 3.165 124.026 121.223 -0.603 0.000 2.287 102 L HA 0.534 4.896 4.340 0.037 0.000 0.287 102 L C -1.215 175.272 176.870 -0.637 0.000 1.022 102 L CA 0.041 54.288 54.840 -0.989 0.000 0.814 102 L CB 0.705 41.805 42.059 -1.600 0.000 1.217 102 L HN 0.276 nan 8.230 nan 0.000 0.420 103 Y N 3.504 123.629 120.300 -0.291 0.000 2.487 103 Y HA 0.489 5.061 4.550 0.037 0.000 0.337 103 Y C 1.566 177.391 175.900 -0.125 0.000 1.076 103 Y CA 0.278 58.290 58.100 -0.148 0.000 1.115 103 Y CB 2.027 40.440 38.460 -0.077 0.000 1.235 103 Y HN 0.813 nan 8.280 nan 0.000 0.468 104 S N -0.854 114.914 115.700 0.114 0.000 2.194 104 S HA -0.340 4.153 4.470 0.037 0.000 0.225 104 S C 0.693 175.338 174.600 0.075 0.000 1.176 104 S CA 0.961 59.215 58.200 0.091 0.000 1.694 104 S CB -1.726 61.546 63.200 0.121 0.000 2.249 104 S HN 1.059 nan 8.310 nan 0.000 0.601 105 A N 0.871 123.693 122.820 0.002 0.000 2.555 105 A HA 0.486 4.828 4.320 0.037 0.000 0.233 105 A C 1.173 178.803 177.584 0.077 0.000 1.060 105 A CA 0.844 52.888 52.037 0.011 0.000 0.759 105 A CB 0.177 19.119 19.000 -0.097 0.000 0.995 105 A HN 0.539 nan 8.150 nan 0.000 0.506 106 S N -0.127 115.659 115.700 0.143 0.000 2.564 106 S HA 0.073 4.565 4.470 0.037 0.000 0.231 106 S C -0.046 174.719 174.600 0.274 0.000 1.067 106 S CA -0.024 58.330 58.200 0.257 0.000 0.908 106 S CB 0.082 63.387 63.200 0.175 0.000 0.809 106 S HN 0.770 nan 8.310 nan 0.000 0.491 107 D N 2.160 122.667 120.400 0.179 0.000 2.470 107 D HA 0.361 5.023 4.640 0.037 0.000 0.226 107 D C -0.769 175.680 176.300 0.247 0.000 1.196 107 D CA 0.418 54.548 54.000 0.216 0.000 0.979 107 D CB -0.154 40.761 40.800 0.192 0.000 1.059 107 D HN 0.303 nan 8.370 nan 0.000 0.515 108 I N 2.333 123.098 120.570 0.325 0.000 2.512 108 I HA 0.284 4.476 4.170 0.037 0.000 0.287 108 I C -0.197 176.090 176.117 0.284 0.000 1.069 108 I CA -0.741 60.719 61.300 0.265 0.000 1.056 108 I CB 1.791 39.878 38.000 0.144 0.000 1.229 108 I HN 0.117 nan 8.210 nan 0.000 0.429 109 E N 5.616 125.956 120.200 0.233 0.000 2.390 109 E HA 0.600 4.972 4.350 0.037 0.000 0.277 109 E C -1.456 175.152 176.600 0.013 0.000 0.939 109 E CA -1.162 55.313 56.400 0.124 0.000 0.769 109 E CB 2.683 32.466 29.700 0.138 0.000 1.251 109 E HN 0.335 nan 8.360 nan 0.000 0.450 110 M N 2.680 122.208 119.600 -0.120 0.000 2.180 110 M HA 0.406 4.908 4.480 0.037 0.000 0.350 110 M C -1.862 174.320 176.300 -0.196 0.000 1.125 110 M CA -0.491 54.632 55.300 -0.295 0.000 1.031 110 M CB 0.779 32.875 32.600 -0.839 0.000 1.623 110 M HN 0.600 nan 8.290 nan 0.000 0.451 111 L N 4.933 126.081 121.223 -0.126 0.000 2.346 111 L HA 0.647 5.009 4.340 0.037 0.000 0.274 111 L C 0.153 177.001 176.870 -0.037 0.000 1.007 111 L CA -1.004 53.802 54.840 -0.056 0.000 0.818 111 L CB 1.753 43.798 42.059 -0.023 0.000 1.284 111 L HN 0.622 nan 8.230 nan 0.000 0.424 112 R N 1.917 122.414 120.500 -0.003 0.000 2.543 112 R HA 0.266 4.628 4.340 0.037 0.000 0.268 112 R C -1.697 174.627 176.300 0.041 0.000 1.067 112 R CA -1.679 54.435 56.100 0.023 0.000 1.142 112 R CB 0.745 31.067 30.300 0.036 0.000 1.110 112 R HN 0.291 nan 8.270 nan 0.000 0.549 113 P HA -0.222 nan 4.420 nan 0.000 0.216 113 P C 0.831 178.162 177.300 0.052 0.000 1.153 113 P CA 1.411 64.548 63.100 0.062 0.000 0.858 113 P CB 0.167 31.901 31.700 0.056 0.000 0.789 114 E N -0.054 120.171 120.200 0.041 0.000 2.347 114 E HA -0.174 4.198 4.350 0.037 0.000 0.196 114 E C 1.588 178.209 176.600 0.035 0.000 1.008 114 E CA 1.000 57.421 56.400 0.034 0.000 0.852 114 E CB -0.891 28.826 29.700 0.027 0.000 0.783 114 E HN 0.444 nan 8.360 nan 0.000 0.505 115 Q N 0.307 120.130 119.800 0.039 0.000 2.389 115 Q HA 0.166 4.528 4.340 0.037 0.000 0.204 115 Q C 2.331 178.369 176.000 0.063 0.000 0.944 115 Q CA 0.150 55.980 55.803 0.044 0.000 0.908 115 Q CB 0.074 28.836 28.738 0.040 0.000 1.002 115 Q HN 0.267 nan 8.270 nan 0.000 0.493 116 L N -0.103 121.156 121.223 0.059 0.000 2.046 116 L HA -0.183 4.179 4.340 0.037 0.000 0.208 116 L C 2.612 179.532 176.870 0.083 0.000 1.077 116 L CA 1.454 56.336 54.840 0.069 0.000 0.747 116 L CB -0.603 41.505 42.059 0.081 0.000 0.896 116 L HN 0.235 nan 8.230 nan 0.000 0.432 117 T N -1.323 113.269 114.554 0.063 0.000 2.915 117 T HA -0.139 4.234 4.350 0.037 0.000 0.269 117 T C 1.652 176.373 174.700 0.035 0.000 1.071 117 T CA 1.799 63.928 62.100 0.047 0.000 1.132 117 T CB -0.182 68.701 68.868 0.025 0.000 0.878 117 T HN 0.546 nan 8.240 nan 0.000 0.479 118 T N -1.524 113.054 114.554 0.040 0.000 3.069 118 T HA 0.167 4.539 4.350 0.037 0.000 0.252 118 T C 0.647 175.360 174.700 0.022 0.000 1.053 118 T CA -0.447 61.663 62.100 0.017 0.000 0.964 118 T CB -0.405 68.463 68.868 0.001 0.000 1.005 118 T HN 0.441 nan 8.240 nan 0.000 0.532 119 H N 2.868 121.918 119.070 -0.033 0.000 2.899 119 H HA 0.175 4.753 4.556 0.037 0.000 0.303 119 H C -1.830 173.483 175.328 -0.025 0.000 1.042 119 H CA -1.692 54.321 56.048 -0.058 0.000 1.479 119 H CB 1.609 31.306 29.762 -0.108 0.000 1.493 119 H HN -0.005 nan 8.280 nan 0.000 0.534 120 P HA -0.250 nan 4.420 nan 0.000 0.216 120 P C 1.419 178.767 177.300 0.081 0.000 1.167 120 P CA 1.432 64.474 63.100 -0.096 0.000 0.914 120 P CB -0.143 31.453 31.700 -0.173 0.000 0.793 121 F N -0.189 119.825 119.950 0.107 0.000 2.113 121 F HA -0.133 4.416 4.527 0.037 0.000 0.297 121 F C 2.040 177.986 175.800 0.244 0.000 1.103 121 F CA 1.408 59.550 58.000 0.237 0.000 1.248 121 F CB -0.918 38.308 39.000 0.377 0.000 0.999 121 F HN -0.263 nan 8.300 nan 0.000 0.475 122 L N -0.043 121.388 121.223 0.348 0.000 2.127 122 L HA -0.250 4.112 4.340 0.037 0.000 0.211 122 L C 2.383 179.275 176.870 0.037 0.000 1.089 122 L CA 1.367 56.291 54.840 0.141 0.000 0.757 122 L CB -0.892 41.268 42.059 0.169 0.000 0.899 122 L HN 0.284 nan 8.230 nan 0.000 0.434 123 Q N -0.507 119.322 119.800 0.050 0.000 2.224 123 Q HA -0.195 4.168 4.340 0.037 0.000 0.203 123 Q C 2.274 178.281 176.000 0.011 0.000 0.970 123 Q CA 1.025 56.849 55.803 0.036 0.000 0.865 123 Q CB -0.088 28.660 28.738 0.017 0.000 0.922 123 Q HN 0.409 nan 8.270 nan 0.000 0.445 124 R N 0.286 120.736 120.500 -0.083 0.000 2.153 124 R HA 0.030 4.392 4.340 0.037 0.000 0.218 124 R C -0.318 175.899 176.300 -0.138 0.000 1.072 124 R CA 0.557 56.590 56.100 -0.111 0.000 0.990 124 R CB 0.655 30.856 30.300 -0.165 0.000 0.889 124 R HN -0.023 nan 8.270 nan 0.000 0.452 125 V N 0.753 120.529 119.914 -0.229 0.000 2.447 125 V HA 0.419 4.561 4.120 0.037 0.000 0.292 125 V C 0.354 176.402 176.094 -0.077 0.000 1.021 125 V CA -0.862 61.337 62.300 -0.168 0.000 0.850 125 V CB 1.309 32.972 31.823 -0.267 0.000 1.005 125 V HN 0.312 nan 8.190 nan 0.000 0.426 126 G N 5.124 113.901 108.800 -0.039 0.000 2.563 126 G HA2 0.581 4.563 3.960 0.037 0.000 0.283 126 G HA3 0.581 4.563 3.960 0.037 0.000 0.283 126 G C -2.808 172.050 174.900 -0.070 0.000 1.309 126 G CA -1.506 43.568 45.100 -0.044 0.000 1.022 126 G HN 0.526 nan 8.290 nan 0.000 0.501 127 P HA 0.073 nan 4.420 nan 0.000 0.270 127 P C -0.453 176.773 177.300 -0.124 0.000 1.223 127 P CA -0.174 62.876 63.100 -0.083 0.000 0.785 127 P CB 0.689 32.336 31.700 -0.089 0.000 0.923 128 D N 0.887 121.228 120.400 -0.099 0.000 2.256 128 D HA 0.037 4.699 4.640 0.037 0.000 0.250 128 D C 1.244 177.461 176.300 -0.137 0.000 1.093 128 D CA -0.318 53.612 54.000 -0.118 0.000 0.882 128 D CB 1.441 42.180 40.800 -0.102 0.000 1.185 128 D HN 0.129 nan 8.370 nan 0.000 0.437 129 V N 2.362 122.183 119.914 -0.156 0.000 2.913 129 V HA -0.144 3.998 4.120 0.037 0.000 0.260 129 V C 1.750 177.763 176.094 -0.136 0.000 1.098 129 V CA 0.902 63.111 62.300 -0.152 0.000 1.121 129 V CB -0.476 31.256 31.823 -0.152 0.000 0.714 129 V HN 0.415 nan 8.190 nan 0.000 0.487 130 L N 0.635 121.764 121.223 -0.156 0.000 2.558 130 L HA 0.360 4.722 4.340 0.037 0.000 0.225 130 L C 0.879 177.681 176.870 -0.113 0.000 1.128 130 L CA 0.463 55.206 54.840 -0.162 0.000 0.868 130 L CB -0.641 41.247 42.059 -0.286 0.000 1.006 130 L HN 0.372 nan 8.230 nan 0.000 0.454 131 D N 0.890 121.231 120.400 -0.099 0.000 2.358 131 D HA 0.027 4.689 4.640 0.037 0.000 0.258 131 D C -1.392 174.873 176.300 -0.059 0.000 1.223 131 D CA -1.894 52.065 54.000 -0.068 0.000 0.886 131 D CB 1.395 42.162 40.800 -0.055 0.000 1.120 131 D HN 0.016 nan 8.370 nan 0.000 0.482 132 P HA -0.168 nan 4.420 nan 0.000 0.219 132 P C 0.715 177.981 177.300 -0.057 0.000 1.146 132 P CA 0.821 63.896 63.100 -0.042 0.000 0.808 132 P CB 0.462 32.145 31.700 -0.028 0.000 0.779 133 N N -0.145 118.523 118.700 -0.053 0.000 2.270 133 N HA -0.053 4.709 4.740 0.037 0.000 0.181 133 N C 0.926 176.367 175.510 -0.114 0.000 1.016 133 N CA 0.208 53.203 53.050 -0.091 0.000 0.870 133 N CB -0.725 37.753 38.487 -0.015 0.000 0.979 133 N HN 0.184 nan 8.380 nan 0.000 0.431 134 L N 2.483 123.656 121.223 -0.083 0.000 2.477 134 L HA 0.057 4.419 4.340 0.037 0.000 0.272 134 L C 0.498 177.300 176.870 -0.113 0.000 1.157 134 L CA 0.268 55.048 54.840 -0.100 0.000 0.889 134 L CB 0.031 42.027 42.059 -0.105 0.000 1.158 134 L HN 0.133 nan 8.230 nan 0.000 0.473 135 T N 2.315 116.795 114.554 -0.124 0.000 2.950 135 T HA 0.565 4.937 4.350 0.037 0.000 0.288 135 T C -2.019 172.588 174.700 -0.155 0.000 1.035 135 T CA -1.857 60.167 62.100 -0.127 0.000 1.028 135 T CB 1.561 70.358 68.868 -0.118 0.000 1.109 135 T HN 0.383 nan 8.240 nan 0.000 0.514 136 P HA -0.056 nan 4.420 nan 0.000 0.218 136 P C 1.052 178.230 177.300 -0.204 0.000 1.148 136 P CA 1.002 63.912 63.100 -0.316 0.000 0.822 136 P CB 0.074 31.362 31.700 -0.687 0.000 0.784 137 E N -0.833 119.281 120.200 -0.144 0.000 2.077 137 E HA -0.112 4.260 4.350 0.037 0.000 0.193 137 E C 1.984 178.545 176.600 -0.065 0.000 0.989 137 E CA 0.917 57.267 56.400 -0.083 0.000 0.800 137 E CB -1.324 28.339 29.700 -0.062 0.000 0.746 137 E HN 0.058 nan 8.360 nan 0.000 0.452 138 V N 0.278 120.143 119.914 -0.082 0.000 2.358 138 V HA -0.206 3.936 4.120 0.037 0.000 0.246 138 V C 2.211 178.269 176.094 -0.060 0.000 1.047 138 V CA 1.224 63.485 62.300 -0.066 0.000 1.035 138 V CB -0.443 31.329 31.823 -0.085 0.000 0.658 138 V HN 0.132 nan 8.190 nan 0.000 0.452 139 V N -0.009 119.847 119.914 -0.097 0.000 2.295 139 V HA -0.278 3.864 4.120 0.037 0.000 0.246 139 V C 2.475 178.577 176.094 0.013 0.000 1.049 139 V CA 2.002 64.245 62.300 -0.094 0.000 1.024 139 V CB -0.732 31.012 31.823 -0.131 0.000 0.648 139 V HN 0.543 nan 8.190 nan 0.000 0.447 140 K N -0.207 120.193 120.400 -0.001 0.000 2.147 140 K HA -0.248 4.094 4.320 0.037 0.000 0.205 140 K C 2.176 178.825 176.600 0.082 0.000 1.049 140 K CA 1.697 58.011 56.287 0.044 0.000 0.936 140 K CB -0.151 32.357 32.500 0.012 0.000 0.722 140 K HN 0.605 nan 8.250 nan 0.000 0.446 141 E N 1.370 121.607 120.200 0.061 0.000 2.047 141 E HA -0.177 4.196 4.350 0.037 0.000 0.191 141 E C 2.014 178.704 176.600 0.151 0.000 0.987 141 E CA 1.039 57.488 56.400 0.081 0.000 0.799 141 E CB 0.167 29.897 29.700 0.049 0.000 0.752 141 E HN 0.191 nan 8.360 nan 0.000 0.449 142 R N 0.105 120.714 120.500 0.182 0.000 2.081 142 R HA -0.096 4.266 4.340 0.037 0.000 0.235 142 R C 2.615 179.227 176.300 0.519 0.000 1.131 142 R CA 1.208 57.520 56.100 0.353 0.000 0.960 142 R CB -0.338 30.097 30.300 0.225 0.000 0.856 142 R HN 0.267 nan 8.270 nan 0.000 0.436 143 L N 0.562 122.038 121.223 0.421 0.000 2.079 143 L HA -0.191 4.171 4.340 0.037 0.000 0.210 143 L C 2.184 179.202 176.870 0.247 0.000 1.081 143 L CA 1.247 56.289 54.840 0.337 0.000 0.752 143 L CB -0.221 41.991 42.059 0.254 0.000 0.896 143 L HN 0.223 nan 8.230 nan 0.000 0.433 144 L N -0.886 120.455 121.223 0.196 0.000 2.446 144 L HA 0.032 4.394 4.340 0.037 0.000 0.219 144 L C 1.441 178.384 176.870 0.122 0.000 1.116 144 L CA -0.270 54.651 54.840 0.134 0.000 0.844 144 L CB -0.298 41.819 42.059 0.096 0.000 0.970 144 L HN 0.276 nan 8.230 nan 0.000 0.457 145 S N 0.704 116.502 115.700 0.164 0.000 2.558 145 S HA 0.005 4.497 4.470 0.037 0.000 0.291 145 S C -1.150 173.476 174.600 0.044 0.000 1.306 145 S CA -0.988 57.275 58.200 0.105 0.000 1.056 145 S CB 0.263 63.545 63.200 0.137 0.000 0.836 145 S HN 0.062 nan 8.310 nan 0.000 0.504 146 P HA -0.223 nan 4.420 nan 0.000 0.218 146 P C 1.349 178.590 177.300 -0.099 0.000 1.146 146 P CA 1.265 64.342 63.100 -0.039 0.000 0.813 146 P CB 0.041 31.716 31.700 -0.042 0.000 0.778 147 R N -1.256 119.122 120.500 -0.204 0.000 2.148 147 R HA -0.056 4.306 4.340 0.037 0.000 0.227 147 R C 1.487 177.485 176.300 -0.502 0.000 1.103 147 R CA 1.303 57.145 56.100 -0.431 0.000 0.983 147 R CB -0.218 29.662 30.300 -0.700 0.000 0.874 147 R HN 0.140 nan 8.270 nan 0.000 0.451 148 F N -0.232 119.729 119.950 0.018 0.000 2.711 148 F HA 0.221 4.771 4.527 0.039 0.000 0.296 148 F C 1.866 177.628 175.800 -0.062 0.000 1.096 148 F CA -0.145 57.838 58.000 -0.028 0.000 1.280 148 F CB -0.256 38.743 39.000 -0.001 0.000 1.060 148 F HN -0.084 nan 8.300 nan 0.000 0.608 149 R N 0.508 121.092 120.500 0.140 0.000 2.244 149 R HA -0.245 4.117 4.340 0.037 0.000 0.252 149 R C 0.762 177.056 176.300 -0.009 0.000 1.177 149 R CA 2.030 58.171 56.100 0.068 0.000 1.004 149 R CB -0.935 29.396 30.300 0.053 0.000 0.873 149 R HN 0.263 nan 8.270 nan 0.000 0.469 150 N N 0.213 118.896 118.700 -0.028 0.000 2.282 150 N HA 0.074 4.836 4.740 0.037 0.000 0.240 150 N C -0.914 174.533 175.510 -0.104 0.000 1.182 150 N CA -0.389 52.616 53.050 -0.075 0.000 0.874 150 N CB 0.571 39.022 38.487 -0.061 0.000 1.126 150 N HN 0.076 nan 8.380 nan 0.000 0.516 151 R N 0.685 121.121 120.500 -0.107 0.000 2.407 151 R HA 0.275 4.637 4.340 0.037 0.000 0.303 151 R C -0.271 175.872 176.300 -0.262 0.000 0.981 151 R CA -0.481 55.545 56.100 -0.122 0.000 0.905 151 R CB 1.206 31.489 30.300 -0.029 0.000 1.099 151 R HN 0.391 nan 8.270 nan 0.000 0.459 152 Q N 1.617 121.271 119.800 -0.243 0.000 2.337 152 Q HA 0.044 4.406 4.340 0.037 0.000 0.270 152 Q C 0.570 176.436 176.000 -0.222 0.000 1.002 152 Q CA 0.026 55.633 55.803 -0.327 0.000 0.888 152 Q CB 0.433 29.032 28.738 -0.232 0.000 1.222 152 Q HN 0.423 nan 8.270 nan 0.000 0.400 153 F N 1.102 120.994 119.950 -0.097 0.000 2.216 153 F HA -0.199 4.352 4.527 0.040 0.000 0.300 153 F C 2.139 177.900 175.800 -0.065 0.000 1.085 153 F CA 1.052 58.999 58.000 -0.088 0.000 1.326 153 F CB -0.982 38.002 39.000 -0.028 0.000 1.027 153 F HN 0.720 nan 8.300 nan 0.000 0.497 154 A N 0.356 123.200 122.820 0.039 0.000 1.917 154 A HA -0.116 4.226 4.320 0.037 0.000 0.219 154 A C 2.616 180.214 177.584 0.023 0.000 1.182 154 A CA 2.128 54.139 52.037 -0.044 0.000 0.633 154 A CB -1.458 17.380 19.000 -0.271 0.000 0.819 154 A HN 0.412 nan 8.150 nan 0.000 0.448 155 G N -1.098 107.697 108.800 -0.009 0.000 2.459 155 G HA2 0.109 4.091 3.960 0.037 0.000 0.213 155 G HA3 0.109 4.091 3.960 0.037 0.000 0.213 155 G C 1.423 176.336 174.900 0.022 0.000 1.155 155 G CA 0.763 45.868 45.100 0.008 0.000 0.811 155 G HN 0.435 nan 8.290 nan 0.000 0.534 156 L N 0.406 121.627 121.223 -0.004 0.000 2.042 156 L HA 0.053 4.416 4.340 0.037 0.000 0.210 156 L C 2.184 179.049 176.870 -0.009 0.000 1.076 156 L CA 1.358 56.156 54.840 -0.070 0.000 0.749 156 L CB -0.356 41.581 42.059 -0.203 0.000 0.893 156 L HN 0.094 nan 8.230 nan 0.000 0.432 157 L N -0.836 120.420 121.223 0.056 0.000 2.622 157 L HA -0.018 4.344 4.340 0.037 0.000 0.233 157 L C 1.570 178.490 176.870 0.084 0.000 1.156 157 L CA 1.105 56.005 54.840 0.100 0.000 0.866 157 L CB -0.466 41.657 42.059 0.107 0.000 0.980 157 L HN 0.270 nan 8.230 nan 0.000 0.448 158 L N -1.873 119.396 121.223 0.076 0.000 2.858 158 L HA 0.249 4.611 4.340 0.037 0.000 0.251 158 L C 0.057 176.964 176.870 0.060 0.000 1.149 158 L CA -0.144 54.736 54.840 0.066 0.000 0.955 158 L CB 0.484 42.589 42.059 0.077 0.000 1.289 158 L HN 0.006 nan 8.230 nan 0.000 0.542 159 D N 1.197 121.640 120.400 0.071 0.000 2.373 159 D HA 0.059 4.721 4.640 0.037 0.000 0.227 159 D C 1.181 177.527 176.300 0.077 0.000 1.091 159 D CA -0.275 53.771 54.000 0.077 0.000 0.840 159 D CB 1.419 42.275 40.800 0.092 0.000 1.060 159 D HN 0.223 nan 8.370 nan 0.000 0.502 160 Q N 3.209 123.037 119.800 0.047 0.000 2.368 160 Q HA -0.172 4.190 4.340 0.037 0.000 0.210 160 Q C 1.283 177.293 176.000 0.018 0.000 0.982 160 Q CA 1.411 57.224 55.803 0.015 0.000 0.884 160 Q CB -0.047 28.694 28.738 0.004 0.000 0.933 160 Q HN 0.375 nan 8.270 nan 0.000 0.460 161 A N 0.651 123.517 122.820 0.076 0.000 1.969 161 A HA -0.111 4.231 4.320 0.037 0.000 0.218 161 A C 1.736 179.416 177.584 0.160 0.000 1.169 161 A CA 1.111 53.234 52.037 0.143 0.000 0.635 161 A CB -0.654 18.492 19.000 0.243 0.000 0.810 161 A HN 0.563 nan 8.150 nan 0.000 0.445 162 F N -0.394 119.436 119.950 -0.201 0.000 2.074 162 F HA 0.363 4.911 4.527 0.035 0.000 0.290 162 F C 0.400 176.014 175.800 -0.309 0.000 1.118 162 F CA 0.758 58.383 58.000 -0.626 0.000 1.199 162 F CB -0.037 38.526 39.000 -0.728 0.000 1.012 162 F HN 0.029 nan 8.300 nan 0.000 0.472 163 L N 0.041 121.037 121.223 -0.379 0.000 2.455 163 L HA 0.590 4.952 4.340 0.037 0.000 0.264 163 L C -0.772 175.994 176.870 -0.173 0.000 0.968 163 L CA -1.060 53.539 54.840 -0.402 0.000 0.827 163 L CB 1.777 43.499 42.059 -0.562 0.000 1.317 163 L HN 0.099 nan 8.230 nan 0.000 0.407 164 A N 0.945 123.675 122.820 -0.149 0.000 2.295 164 A HA 0.757 5.099 4.320 0.037 0.000 0.318 164 A C 0.876 178.393 177.584 -0.112 0.000 1.134 164 A CA 0.429 52.409 52.037 -0.096 0.000 0.827 164 A CB 1.075 20.031 19.000 -0.073 0.000 1.136 164 A HN 1.208 nan 8.150 nan 0.000 0.493 165 G N -0.439 108.305 108.800 -0.094 0.000 2.176 165 G HA2 -0.147 3.836 3.960 0.037 0.000 0.232 165 G HA3 -0.147 3.836 3.960 0.037 0.000 0.232 165 G C -0.037 174.784 174.900 -0.133 0.000 0.986 165 G CA 0.249 45.279 45.100 -0.117 0.000 0.643 165 G HN 0.697 nan 8.290 nan 0.000 0.522 166 L N 0.126 121.279 121.223 -0.117 0.000 2.375 166 L HA 0.815 5.178 4.340 0.037 0.000 0.268 166 L C 0.882 177.661 176.870 -0.152 0.000 1.058 166 L CA -0.309 54.441 54.840 -0.151 0.000 0.803 166 L CB 1.792 43.799 42.059 -0.087 0.000 1.212 166 L HN 0.298 nan 8.230 nan 0.000 0.451 167 G N -0.286 108.353 108.800 -0.269 0.000 2.692 167 G HA2 0.147 4.129 3.960 0.037 0.000 0.291 167 G HA3 0.147 4.129 3.960 0.037 0.000 0.291 167 G C -0.111 174.650 174.900 -0.231 0.000 1.423 167 G CA -0.450 44.526 45.100 -0.207 0.000 0.843 167 G HN 0.522 nan 8.290 nan 0.000 0.486 168 N N -0.627 118.046 118.700 -0.045 0.000 2.037 168 N HA -0.243 4.519 4.740 0.037 0.000 0.196 168 N C 2.169 177.589 175.510 -0.149 0.000 1.034 168 N CA 2.925 55.989 53.050 0.024 0.000 0.861 168 N CB -0.515 38.084 38.487 0.185 0.000 1.039 168 N HN 0.720 nan 8.380 nan 0.000 0.427 169 Y N -0.453 119.537 120.300 -0.518 0.000 2.193 169 Y HA -0.074 4.496 4.550 0.034 0.000 0.285 169 Y C 1.980 177.693 175.900 -0.312 0.000 1.166 169 Y CA 1.150 58.601 58.100 -1.082 0.000 1.181 169 Y CB -0.730 36.807 38.460 -1.538 0.000 0.976 169 Y HN 0.087 nan 8.280 nan 0.000 0.520 170 L N 0.114 120.906 121.223 -0.719 0.000 2.127 170 L HA -0.023 4.339 4.340 0.037 0.000 0.203 170 L C 2.941 179.736 176.870 -0.124 0.000 1.080 170 L CA 1.247 55.856 54.840 -0.384 0.000 0.768 170 L CB -0.537 41.193 42.059 -0.548 0.000 0.924 170 L HN 0.172 nan 8.230 nan 0.000 0.444 171 R N 0.810 121.242 120.500 -0.112 0.000 2.096 171 R HA -0.195 4.167 4.340 0.037 0.000 0.240 171 R C 2.250 178.614 176.300 0.107 0.000 1.139 171 R CA 2.470 58.592 56.100 0.036 0.000 0.952 171 R CB -0.397 29.963 30.300 0.100 0.000 0.854 171 R HN 0.366 nan 8.270 nan 0.000 0.436 172 V N -1.159 118.802 119.914 0.079 0.000 2.515 172 V HA -0.097 4.045 4.120 0.037 0.000 0.250 172 V C 1.849 178.040 176.094 0.162 0.000 1.058 172 V CA 1.624 63.954 62.300 0.049 0.000 1.064 172 V CB -0.435 31.409 31.823 0.035 0.000 0.675 172 V HN 0.228 nan 8.190 nan 0.000 0.461 173 E N 0.792 121.111 120.200 0.197 0.000 2.072 173 E HA -0.022 4.350 4.350 0.037 0.000 0.190 173 E C 2.241 179.027 176.600 0.310 0.000 0.982 173 E CA 1.676 58.249 56.400 0.289 0.000 0.803 173 E CB -0.285 29.630 29.700 0.357 0.000 0.755 173 E HN 0.687 nan 8.360 nan 0.000 0.453 174 I N 0.973 121.664 120.570 0.202 0.000 2.179 174 I HA -0.277 3.915 4.170 0.037 0.000 0.242 174 I C 2.435 178.637 176.117 0.141 0.000 1.088 174 I CA 0.999 62.387 61.300 0.146 0.000 1.357 174 I CB -0.281 37.757 38.000 0.062 0.000 1.051 174 I HN 0.045 nan 8.210 nan 0.000 0.409 175 L N -0.980 120.345 121.223 0.171 0.000 2.093 175 L HA -0.205 4.157 4.340 0.037 0.000 0.208 175 L C 2.446 179.452 176.870 0.226 0.000 1.085 175 L CA 1.251 56.197 54.840 0.176 0.000 0.755 175 L CB -0.618 41.619 42.059 0.296 0.000 0.904 175 L HN 0.437 nan 8.230 nan 0.000 0.435 176 W N 1.293 122.664 121.300 0.118 0.000 2.358 176 W HA -0.255 4.402 4.660 -0.005 0.000 0.303 176 W C 2.736 179.311 176.519 0.094 0.000 1.208 176 W CA 1.737 59.157 57.345 0.126 0.000 1.274 176 W CB -0.106 29.429 29.460 0.124 0.000 1.138 176 W HN 0.159 nan 8.180 nan 0.000 0.515 177 Q N 0.364 120.297 119.800 0.221 0.000 2.181 177 Q HA -0.211 4.151 4.340 0.037 0.000 0.205 177 Q C 1.614 177.527 176.000 -0.145 0.000 0.980 177 Q CA 2.801 58.608 55.803 0.006 0.000 0.862 177 Q CB -0.316 28.520 28.738 0.163 0.000 0.905 177 Q HN 0.298 nan 8.270 nan 0.000 0.429 178 V N -3.912 115.946 119.914 -0.093 0.000 3.542 178 V HA 0.480 4.622 4.120 0.037 0.000 0.296 178 V C 0.979 176.986 176.094 -0.144 0.000 1.364 178 V CA 0.298 62.528 62.300 -0.117 0.000 1.118 178 V CB -0.189 31.576 31.823 -0.096 0.000 0.972 178 V HN 0.366 nan 8.190 nan 0.000 0.430 179 G N 1.059 109.759 108.800 -0.166 0.000 2.221 179 G HA2 -0.235 3.747 3.960 0.037 0.000 0.265 179 G HA3 -0.235 3.747 3.960 0.037 0.000 0.265 179 G C -0.235 174.619 174.900 -0.077 0.000 1.041 179 G CA 0.736 45.761 45.100 -0.125 0.000 0.807 179 G HN 0.605 nan 8.290 nan 0.000 0.502 180 L N 0.556 121.765 121.223 -0.024 0.000 2.334 180 L HA 0.701 5.063 4.340 0.037 0.000 0.273 180 L C 1.082 178.075 176.870 0.206 0.000 1.013 180 L CA -0.635 54.194 54.840 -0.018 0.000 0.816 180 L CB 1.959 43.969 42.059 -0.081 0.000 1.278 180 L HN 0.307 nan 8.230 nan 0.000 0.431 181 T N -1.980 112.721 114.554 0.246 0.000 2.902 181 T HA 0.257 4.630 4.350 0.037 0.000 0.280 181 T C 1.183 175.986 174.700 0.172 0.000 0.992 181 T CA -0.192 62.041 62.100 0.221 0.000 1.015 181 T CB 1.588 70.511 68.868 0.091 0.000 1.044 181 T HN 0.721 nan 8.240 nan 0.000 0.520 182 G N 0.319 109.006 108.800 -0.188 0.000 2.625 182 G HA2 -0.136 3.846 3.960 0.037 0.000 0.214 182 G HA3 -0.136 3.846 3.960 0.037 0.000 0.214 182 G C 1.182 175.961 174.900 -0.202 0.000 1.132 182 G CA 0.215 45.146 45.100 -0.282 0.000 0.782 182 G HN 0.916 nan 8.290 nan 0.000 0.538 183 N N -0.256 118.332 118.700 -0.187 0.000 2.412 183 N HA -0.021 4.741 4.740 0.037 0.000 0.184 183 N C 0.031 175.368 175.510 -0.289 0.000 1.101 183 N CA -0.131 52.776 53.050 -0.238 0.000 0.881 183 N CB 0.029 38.368 38.487 -0.246 0.000 0.969 183 N HN 0.305 nan 8.380 nan 0.000 0.459 184 H N 1.215 120.145 119.070 -0.233 0.000 2.671 184 H HA 0.296 4.875 4.556 0.039 0.000 0.372 184 H C -0.064 174.676 175.328 -0.979 0.000 1.227 184 H CA 0.448 56.283 56.048 -0.355 0.000 1.426 184 H CB 0.799 30.544 29.762 -0.028 0.000 1.480 184 H HN 0.002 nan 8.280 nan 0.000 0.611 185 K N 0.232 120.240 120.400 -0.654 0.000 2.435 185 K HA 0.496 4.838 4.320 0.037 0.000 0.251 185 K C 0.359 176.764 176.600 -0.324 0.000 0.954 185 K CA -0.611 55.228 56.287 -0.746 0.000 0.820 185 K CB 2.291 34.579 32.500 -0.354 0.000 1.292 185 K HN 0.595 nan 8.250 nan 0.000 0.436 186 A N 1.967 124.734 122.820 -0.089 0.000 2.024 186 A HA -0.208 4.134 4.320 0.037 0.000 0.220 186 A C 1.818 179.465 177.584 0.106 0.000 1.164 186 A CA 1.719 53.885 52.037 0.216 0.000 0.643 186 A CB -0.585 18.552 19.000 0.229 0.000 0.806 186 A HN 0.828 nan 8.150 nan 0.000 0.451 187 K N 0.227 120.644 120.400 0.028 0.000 2.288 187 K HA -0.130 4.212 4.320 0.037 0.000 0.201 187 K C 0.794 177.411 176.600 0.028 0.000 1.048 187 K CA 1.522 57.823 56.287 0.023 0.000 0.956 187 K CB -0.343 32.153 32.500 -0.007 0.000 0.746 187 K HN 0.512 nan 8.250 nan 0.000 0.461 188 D N 0.668 121.088 120.400 0.033 0.000 2.339 188 D HA 0.054 4.716 4.640 0.037 0.000 0.217 188 D C 0.366 176.724 176.300 0.096 0.000 1.050 188 D CA -0.118 53.915 54.000 0.055 0.000 0.856 188 D CB 0.047 40.873 40.800 0.044 0.000 0.922 188 D HN 0.156 nan 8.370 nan 0.000 0.518 189 L N 1.034 122.322 121.223 0.108 0.000 2.399 189 L HA 0.321 4.683 4.340 0.037 0.000 0.266 189 L C 0.445 177.352 176.870 0.063 0.000 1.114 189 L CA -1.165 53.732 54.840 0.095 0.000 0.804 189 L CB 0.693 42.825 42.059 0.122 0.000 1.146 189 L HN 0.046 nan 8.230 nan 0.000 0.451 190 N N 0.762 119.488 118.700 0.044 0.000 2.458 190 N HA 0.319 5.081 4.740 0.037 0.000 0.271 190 N C 0.582 176.112 175.510 0.033 0.000 1.210 190 N CA -0.130 52.940 53.050 0.034 0.000 0.978 190 N CB 0.917 39.419 38.487 0.026 0.000 1.206 190 N HN 0.624 nan 8.380 nan 0.000 0.536 191 A N 0.336 123.174 122.820 0.030 0.000 1.917 191 A HA -0.165 4.178 4.320 0.037 0.000 0.219 191 A C 2.167 179.768 177.584 0.028 0.000 1.182 191 A CA 2.419 54.474 52.037 0.030 0.000 0.633 191 A CB -1.669 17.346 19.000 0.026 0.000 0.819 191 A HN 0.890 nan 8.150 nan 0.000 0.448 192 A N -0.927 121.905 122.820 0.020 0.000 1.877 192 A HA -0.219 4.123 4.320 0.037 0.000 0.216 192 A C 2.141 179.731 177.584 0.010 0.000 1.186 192 A CA 1.708 53.753 52.037 0.013 0.000 0.620 192 A CB -0.625 18.377 19.000 0.003 0.000 0.822 192 A HN 0.665 nan 8.150 nan 0.000 0.443 193 Q N -1.112 118.690 119.800 0.003 0.000 2.050 193 Q HA -0.164 4.198 4.340 0.037 0.000 0.202 193 Q C 2.123 178.122 176.000 -0.001 0.000 0.980 193 Q CA 1.455 57.250 55.803 -0.013 0.000 0.840 193 Q CB -0.367 28.358 28.738 -0.022 0.000 0.898 193 Q HN 0.561 nan 8.270 nan 0.000 0.424 194 L N 1.292 122.530 121.223 0.024 0.000 2.012 194 L HA -0.247 4.116 4.340 0.037 0.000 0.210 194 L C 1.860 178.749 176.870 0.031 0.000 1.073 194 L CA 2.315 57.176 54.840 0.035 0.000 0.748 194 L CB -0.518 41.573 42.059 0.054 0.000 0.891 194 L HN 0.199 nan 8.230 nan 0.000 0.431 195 D N -1.106 119.325 120.400 0.052 0.000 2.117 195 D HA -0.192 4.470 4.640 0.037 0.000 0.197 195 D C 2.129 178.534 176.300 0.175 0.000 0.987 195 D CA 1.360 55.422 54.000 0.105 0.000 0.829 195 D CB -0.049 40.825 40.800 0.123 0.000 0.961 195 D HN 0.450 nan 8.370 nan 0.000 0.460 196 A N 0.104 122.979 122.820 0.092 0.000 1.883 196 A HA -0.134 4.208 4.320 0.037 0.000 0.217 196 A C 2.161 179.773 177.584 0.048 0.000 1.186 196 A CA 1.557 53.632 52.037 0.063 0.000 0.624 196 A CB -0.998 18.000 19.000 -0.004 0.000 0.822 196 A HN 0.416 nan 8.150 nan 0.000 0.444 197 L N -0.367 120.849 121.223 -0.011 0.000 2.093 197 L HA 0.014 4.376 4.340 0.037 0.000 0.208 197 L C 2.570 179.415 176.870 -0.042 0.000 1.085 197 L CA 2.131 56.930 54.840 -0.069 0.000 0.755 197 L CB -0.805 41.151 42.059 -0.172 0.000 0.904 197 L HN 0.326 nan 8.230 nan 0.000 0.435 198 A N -1.419 121.384 122.820 -0.029 0.000 1.933 198 A HA -0.216 4.126 4.320 0.037 0.000 0.218 198 A C 2.211 179.714 177.584 -0.133 0.000 1.175 198 A CA 1.648 53.634 52.037 -0.084 0.000 0.628 198 A CB -0.912 18.012 19.000 -0.127 0.000 0.814 198 A HN 0.679 nan 8.150 nan 0.000 0.444 199 H N -0.741 118.311 119.070 -0.029 0.000 2.395 199 H HA 0.042 4.621 4.556 0.038 0.000 0.299 199 H C 2.557 177.873 175.328 -0.020 0.000 1.070 199 H CA 1.261 57.293 56.048 -0.027 0.000 1.356 199 H CB -0.234 29.513 29.762 -0.025 0.000 1.401 199 H HN 0.539 nan 8.280 nan 0.000 0.524 200 A N 1.216 124.094 122.820 0.097 0.000 1.933 200 A HA -0.100 4.242 4.320 0.037 0.000 0.218 200 A C 2.576 180.177 177.584 0.030 0.000 1.175 200 A CA 0.798 52.874 52.037 0.065 0.000 0.628 200 A CB -0.853 18.177 19.000 0.050 0.000 0.814 200 A HN 0.264 nan 8.150 nan 0.000 0.444 201 L N -0.858 120.361 121.223 -0.007 0.000 2.187 201 L HA -0.169 4.193 4.340 0.037 0.000 0.213 201 L C 2.245 179.083 176.870 -0.054 0.000 1.100 201 L CA 0.902 55.723 54.840 -0.033 0.000 0.765 201 L CB -0.291 41.743 42.059 -0.040 0.000 0.904 201 L HN 0.410 nan 8.230 nan 0.000 0.437 202 L N -1.953 119.244 121.223 -0.043 0.000 2.349 202 L HA 0.028 4.390 4.340 0.037 0.000 0.200 202 L C 2.323 179.189 176.870 -0.007 0.000 1.064 202 L CA 0.283 55.094 54.840 -0.048 0.000 0.821 202 L CB -0.362 41.658 42.059 -0.065 0.000 1.027 202 L HN 0.099 nan 8.230 nan 0.000 0.476 203 E N 1.020 121.239 120.200 0.032 0.000 2.058 203 E HA -0.214 4.158 4.350 0.037 0.000 0.194 203 E C 2.223 178.884 176.600 0.102 0.000 0.997 203 E CA 1.398 57.834 56.400 0.061 0.000 0.801 203 E CB -0.077 29.664 29.700 0.069 0.000 0.746 203 E HN 0.429 nan 8.360 nan 0.000 0.450 204 I N 0.828 121.458 120.570 0.100 0.000 2.202 204 I HA -0.175 4.017 4.170 0.037 0.000 0.242 204 I C -0.730 175.355 176.117 -0.054 0.000 1.091 204 I CA 0.962 62.330 61.300 0.113 0.000 1.368 204 I CB -1.083 37.000 38.000 0.138 0.000 1.058 204 I HN 0.053 nan 8.210 nan 0.000 0.410 205 P HA -0.109 nan 4.420 nan 0.000 0.216 205 P C 1.439 178.694 177.300 -0.076 0.000 1.153 205 P CA 1.441 64.463 63.100 -0.130 0.000 0.848 205 P CB -0.047 31.577 31.700 -0.126 0.000 0.787 206 R N -1.896 118.597 120.500 -0.012 0.000 2.092 206 R HA -0.085 4.277 4.340 0.037 0.000 0.231 206 R C 2.199 178.573 176.300 0.123 0.000 1.119 206 R CA 1.021 57.155 56.100 0.056 0.000 0.970 206 R CB -0.967 29.361 30.300 0.047 0.000 0.864 206 R HN 0.189 nan 8.270 nan 0.000 0.440 207 F N 1.344 121.238 119.950 -0.094 0.000 2.146 207 F HA -0.119 4.423 4.527 0.026 0.000 0.298 207 F C 2.394 178.053 175.800 -0.235 0.000 1.096 207 F CA 1.459 59.395 58.000 -0.107 0.000 1.275 207 F CB -0.768 38.197 39.000 -0.058 0.000 1.008 207 F HN -0.114 nan 8.300 nan 0.000 0.480 208 S N -0.784 114.542 115.700 -0.623 0.000 2.355 208 S HA -0.259 4.233 4.470 0.037 0.000 0.222 208 S C 2.146 176.542 174.600 -0.340 0.000 1.031 208 S CA 1.316 58.952 58.200 -0.939 0.000 0.993 208 S CB -1.022 61.566 63.200 -1.020 0.000 0.859 208 S HN 0.536 nan 8.310 nan 0.000 0.453 209 Y N 2.031 122.183 120.300 -0.247 0.000 2.145 209 Y HA 0.052 4.624 4.550 0.035 0.000 0.286 209 Y C 2.497 178.347 175.900 -0.083 0.000 1.145 209 Y CA 1.297 59.322 58.100 -0.124 0.000 1.148 209 Y CB -0.991 37.423 38.460 -0.077 0.000 0.981 209 Y HN 0.318 nan 8.280 nan 0.000 0.507 210 A N -1.105 121.710 122.820 -0.008 0.000 2.019 210 A HA -0.141 4.201 4.320 0.037 0.000 0.219 210 A C 1.992 179.533 177.584 -0.073 0.000 1.164 210 A CA 2.082 54.092 52.037 -0.045 0.000 0.644 210 A CB -1.164 17.886 19.000 0.084 0.000 0.805 210 A HN 0.560 nan 8.150 nan 0.000 0.449 211 T N -2.115 112.389 114.554 -0.083 0.000 3.092 211 T HA 0.169 4.541 4.350 0.037 0.000 0.258 211 T C 0.690 175.330 174.700 -0.099 0.000 1.031 211 T CA -0.338 61.727 62.100 -0.058 0.000 0.925 211 T CB -0.224 68.648 68.868 0.007 0.000 1.036 211 T HN 0.477 nan 8.240 nan 0.000 0.544 212 R N 2.009 122.414 120.500 -0.158 0.000 2.489 212 R HA 0.465 4.827 4.340 0.037 0.000 0.287 212 R C 0.299 176.544 176.300 -0.092 0.000 1.053 212 R CA -0.181 55.843 56.100 -0.127 0.000 1.036 212 R CB -0.332 29.879 30.300 -0.149 0.000 0.966 212 R HN 0.208 nan 8.270 nan 0.000 0.432 213 G N 2.329 111.102 108.800 -0.045 0.000 2.543 213 G HA2 0.239 4.221 3.960 0.037 0.000 0.290 213 G HA3 0.239 4.221 3.960 0.037 0.000 0.290 213 G C -0.542 174.344 174.900 -0.023 0.000 1.310 213 G CA -0.791 44.295 45.100 -0.023 0.000 1.025 213 G HN 0.702 nan 8.290 nan 0.000 0.502 214 Q N -1.447 118.350 119.800 -0.005 0.000 2.631 214 Q HA 0.305 4.667 4.340 0.037 0.000 0.210 214 Q C 0.613 176.620 176.000 0.013 0.000 1.094 214 Q CA -0.485 55.319 55.803 0.001 0.000 1.055 214 Q CB 0.857 29.603 28.738 0.013 0.000 1.261 214 Q HN 0.510 nan 8.270 nan 0.000 0.615 215 V N -0.992 118.931 119.914 0.015 0.000 2.655 215 V HA 0.015 4.157 4.120 0.037 0.000 0.300 215 V C 0.070 176.186 176.094 0.036 0.000 1.044 215 V CA -0.205 62.107 62.300 0.020 0.000 1.095 215 V CB 0.558 32.391 31.823 0.017 0.000 0.952 215 V HN 0.848 nan 8.190 nan 0.000 0.485 216 D N 0.897 121.320 120.400 0.038 0.000 3.079 216 D HA -0.256 4.406 4.640 0.037 0.000 0.214 216 D C 1.152 177.505 176.300 0.089 0.000 1.145 216 D CA 1.503 55.535 54.000 0.053 0.000 0.958 216 D CB -0.735 40.094 40.800 0.049 0.000 1.117 216 D HN 1.037 nan 8.370 nan 0.000 0.416 217 E N 1.194 121.444 120.200 0.084 0.000 2.150 217 E HA -0.221 4.151 4.350 0.037 0.000 0.193 217 E C 1.658 178.268 176.600 0.016 0.000 0.985 217 E CA 1.569 58.034 56.400 0.109 0.000 0.814 217 E CB -0.007 29.731 29.700 0.063 0.000 0.752 217 E HN 0.545 nan 8.360 nan 0.000 0.466 218 N N 0.960 119.664 118.700 0.006 0.000 2.417 218 N HA -0.219 4.543 4.740 0.037 0.000 0.187 218 N C 1.254 176.759 175.510 -0.008 0.000 1.027 218 N CA 1.298 54.331 53.050 -0.029 0.000 0.891 218 N CB -0.251 38.230 38.487 -0.011 0.000 0.956 218 N HN 0.163 nan 8.380 nan 0.000 0.442 219 K N -0.666 119.770 120.400 0.059 0.000 2.283 219 K HA -0.115 4.227 4.320 0.037 0.000 0.202 219 K C 1.149 177.830 176.600 0.135 0.000 1.048 219 K CA 1.388 57.728 56.287 0.089 0.000 0.948 219 K CB -0.246 32.318 32.500 0.107 0.000 0.742 219 K HN 0.697 nan 8.250 nan 0.000 0.458 220 H N -2.593 116.505 119.070 0.046 0.000 3.360 220 H HA 0.142 4.722 4.556 0.040 0.000 0.262 220 H C -0.674 174.723 175.328 0.116 0.000 1.149 220 H CA -0.268 55.816 56.048 0.059 0.000 1.181 220 H CB 0.181 29.974 29.762 0.051 0.000 1.564 220 H HN 0.097 nan 8.280 nan 0.000 0.565 221 H N 0.320 119.106 119.070 -0.474 0.000 3.083 221 H HA 0.493 5.073 4.556 0.040 0.000 0.339 221 H C -0.567 174.636 175.328 -0.208 0.000 1.020 221 H CA -0.002 55.823 56.048 -0.371 0.000 1.360 221 H CB 1.655 31.087 29.762 -0.551 0.000 1.811 221 H HN 0.425 nan 8.280 nan 0.000 0.493 222 G N 2.913 111.301 108.800 -0.687 0.000 2.415 222 G HA2 0.506 4.488 3.960 0.037 0.000 0.269 222 G HA3 0.506 4.488 3.960 0.037 0.000 0.269 222 G C -0.112 174.441 174.900 -0.578 0.000 1.209 222 G CA -0.053 44.758 45.100 -0.481 0.000 0.835 222 G HN 0.843 nan 8.290 nan 0.000 0.534 223 A N 1.660 124.319 122.820 -0.268 0.000 2.406 223 A HA 0.350 4.692 4.320 0.037 0.000 0.243 223 A C 1.488 179.006 177.584 -0.110 0.000 1.082 223 A CA -0.406 51.548 52.037 -0.139 0.000 0.786 223 A CB 0.468 19.413 19.000 -0.091 0.000 1.029 223 A HN 0.866 nan 8.150 nan 0.000 0.495 224 L N 0.815 122.038 121.223 -0.001 0.000 2.141 224 L HA 0.090 4.452 4.340 0.037 0.000 0.209 224 L C 0.702 177.630 176.870 0.097 0.000 1.094 224 L CA 1.345 56.242 54.840 0.096 0.000 0.763 224 L CB -0.487 41.709 42.059 0.228 0.000 0.908 224 L HN 0.644 nan 8.230 nan 0.000 0.437 225 F N 2.136 121.894 119.950 -0.320 0.000 2.404 225 F HA 0.443 4.998 4.527 0.047 0.000 0.358 225 F C -0.010 175.533 175.800 -0.428 0.000 1.120 225 F CA -0.748 56.880 58.000 -0.620 0.000 1.144 225 F CB 0.075 38.366 39.000 -1.181 0.000 1.133 225 F HN -0.149 nan 8.300 nan 0.000 0.495 226 R N 6.018 125.950 120.500 -0.947 0.000 2.562 226 R HA 0.307 4.669 4.340 0.037 0.000 0.298 226 R C -1.202 174.496 176.300 -1.003 0.000 0.961 226 R CA -0.923 54.715 56.100 -0.770 0.000 0.881 226 R CB 1.159 31.243 30.300 -0.360 0.000 1.159 226 R HN 0.529 nan 8.270 nan 0.000 0.450 227 F N 2.195 121.783 119.950 -0.603 0.000 2.518 227 F HA 0.091 4.641 4.527 0.039 0.000 0.359 227 F C 1.812 177.374 175.800 -0.397 0.000 1.118 227 F CA 0.410 58.151 58.000 -0.432 0.000 1.287 227 F CB 0.647 39.552 39.000 -0.158 0.000 1.132 227 F HN 0.206 nan 8.300 nan 0.000 0.587 228 K N 1.949 122.201 120.400 -0.246 0.000 2.313 228 K HA 0.112 4.454 4.320 0.037 0.000 0.197 228 K C 1.304 177.592 176.600 -0.520 0.000 1.061 228 K CA 1.181 57.114 56.287 -0.591 0.000 0.980 228 K CB 0.043 31.761 32.500 -1.303 0.000 0.888 228 K HN 0.550 nan 8.250 nan 0.000 0.502 229 V N -3.129 116.604 119.914 -0.303 0.000 3.368 229 V HA 0.310 4.452 4.120 0.037 0.000 0.255 229 V C 0.508 176.530 176.094 -0.120 0.000 1.466 229 V CA -0.514 61.681 62.300 -0.175 0.000 1.095 229 V CB -0.432 31.329 31.823 -0.102 0.000 0.899 229 V HN -0.023 nan 8.190 nan 0.000 0.440 230 F N 3.771 123.500 119.950 -0.369 0.000 2.578 230 F HA 0.344 4.890 4.527 0.032 0.000 0.381 230 F C 1.247 176.571 175.800 -0.794 0.000 1.069 230 F CA 0.804 58.289 58.000 -0.858 0.000 1.231 230 F CB -0.944 37.442 39.000 -1.025 0.000 1.086 230 F HN 0.486 nan 8.300 nan 0.000 0.564 231 H N 3.697 121.685 119.070 -1.802 0.000 2.921 231 H HA -0.222 4.355 4.556 0.036 0.000 0.281 231 H C 1.029 176.118 175.328 -0.399 0.000 1.165 231 H CA 0.836 56.295 56.048 -0.982 0.000 1.151 231 H CB -0.508 28.656 29.762 -0.997 0.000 1.311 231 H HN 0.664 nan 8.280 nan 0.000 0.361 232 R N 1.517 121.929 120.500 -0.148 0.000 2.509 232 R HA 0.021 4.383 4.340 0.037 0.000 0.300 232 R C -0.061 176.229 176.300 -0.016 0.000 0.985 232 R CA 0.114 56.169 56.100 -0.076 0.000 1.092 232 R CB 0.431 30.667 30.300 -0.106 0.000 1.237 232 R HN 0.327 nan 8.270 nan 0.000 0.546 233 D N 0.468 120.915 120.400 0.079 0.000 2.487 233 D HA -0.010 4.652 4.640 0.037 0.000 0.243 233 D C 1.041 177.320 176.300 -0.036 0.000 1.154 233 D CA 1.181 55.196 54.000 0.024 0.000 0.876 233 D CB 0.955 41.775 40.800 0.034 0.000 1.161 233 D HN 0.271 nan 8.370 nan 0.000 0.478 234 G N 1.883 110.644 108.800 -0.064 0.000 2.213 234 G HA2 -0.220 3.762 3.960 0.037 0.000 0.226 234 G HA3 -0.220 3.762 3.960 0.037 0.000 0.226 234 G C 0.110 174.978 174.900 -0.054 0.000 0.992 234 G CA -0.128 44.936 45.100 -0.059 0.000 0.632 234 G HN 0.600 nan 8.290 nan 0.000 0.511 235 E N 1.389 121.555 120.200 -0.057 0.000 2.227 235 E HA 0.475 4.847 4.350 0.037 0.000 0.268 235 E C -2.492 174.078 176.600 -0.051 0.000 0.990 235 E CA -1.704 54.664 56.400 -0.053 0.000 0.856 235 E CB 2.288 31.952 29.700 -0.060 0.000 1.159 235 E HN 0.224 nan 8.360 nan 0.000 0.401 236 P HA 0.058 nan 4.420 nan 0.000 0.284 236 P C 0.095 177.388 177.300 -0.011 0.000 1.253 236 P CA -0.430 62.657 63.100 -0.020 0.000 0.800 236 P CB 0.826 32.521 31.700 -0.009 0.000 0.961 237 C N 4.124 123.440 119.300 0.026 0.000 2.634 237 C HA 0.032 4.514 4.460 0.037 0.000 0.418 237 C C 2.213 177.271 174.990 0.114 0.000 1.373 237 C CA 0.084 59.157 59.018 0.091 0.000 1.756 237 C CB -1.293 26.571 27.740 0.207 0.000 2.589 237 C HN 0.800 nan 8.230 nan 0.000 0.602 238 E N 4.443 124.715 120.200 0.119 0.000 2.338 238 E HA -0.199 4.173 4.350 0.037 0.000 0.197 238 E C 2.014 178.728 176.600 0.191 0.000 1.007 238 E CA 0.929 57.403 56.400 0.123 0.000 0.849 238 E CB -0.078 29.672 29.700 0.084 0.000 0.774 238 E HN 0.865 nan 8.360 nan 0.000 0.506 239 R N 0.640 121.315 120.500 0.293 0.000 2.062 239 R HA -0.009 4.353 4.340 0.037 0.000 0.218 239 R C 2.150 178.524 176.300 0.125 0.000 1.161 239 R CA 1.446 57.671 56.100 0.209 0.000 0.994 239 R CB -0.158 30.268 30.300 0.211 0.000 0.888 239 R HN 0.430 nan 8.270 nan 0.000 0.442 240 C N -1.701 117.678 119.300 0.132 0.000 3.228 240 C HA 0.566 5.048 4.460 0.037 0.000 0.290 240 C C 1.452 176.482 174.990 0.067 0.000 1.301 240 C CA 0.050 59.118 59.018 0.084 0.000 1.703 240 C CB 0.202 27.990 27.740 0.080 0.000 2.141 240 C HN 0.744 nan 8.230 nan 0.000 0.656 241 G N 1.472 110.316 108.800 0.074 0.000 2.205 241 G HA2 -0.229 3.753 3.960 0.037 0.000 0.261 241 G HA3 -0.229 3.753 3.960 0.037 0.000 0.261 241 G C 0.202 175.120 174.900 0.030 0.000 0.980 241 G CA 0.431 45.558 45.100 0.044 0.000 0.632 241 G HN 0.726 nan 8.290 nan 0.000 0.533 242 S N 0.828 116.551 115.700 0.039 0.000 2.584 242 S HA 0.499 4.991 4.470 0.037 0.000 0.270 242 S C 0.831 175.423 174.600 -0.013 0.000 1.346 242 S CA -0.277 57.931 58.200 0.014 0.000 1.018 242 S CB 0.756 63.970 63.200 0.024 0.000 0.899 242 S HN 0.301 nan 8.310 nan 0.000 0.542 243 I N 3.140 123.683 120.570 -0.045 0.000 2.396 243 I HA 0.116 4.308 4.170 0.037 0.000 0.289 243 I C 0.395 176.430 176.117 -0.136 0.000 1.056 243 I CA -0.442 60.814 61.300 -0.074 0.000 1.365 243 I CB -0.212 37.745 38.000 -0.071 0.000 1.407 243 I HN 0.435 nan 8.210 nan 0.000 0.509 244 I N 6.641 127.133 120.570 -0.130 0.000 2.775 244 I HA -0.016 4.176 4.170 0.037 0.000 0.290 244 I C 0.892 176.840 176.117 -0.281 0.000 1.203 244 I CA 0.450 61.636 61.300 -0.191 0.000 1.433 244 I CB -0.268 37.671 38.000 -0.102 0.000 1.354 244 I HN 0.565 nan 8.210 nan 0.000 0.579 245 E N 5.159 125.024 120.200 -0.559 0.000 2.221 245 E HA 0.477 4.849 4.350 0.037 0.000 0.268 245 E C -0.522 175.818 176.600 -0.433 0.000 0.933 245 E CA -0.953 55.069 56.400 -0.629 0.000 0.809 245 E CB 2.699 31.776 29.700 -1.039 0.000 1.190 245 E HN 0.392 nan 8.360 nan 0.000 0.406 246 K N 1.097 121.376 120.400 -0.202 0.000 2.371 246 K HA 0.329 4.671 4.320 0.037 0.000 0.251 246 K C -0.549 176.107 176.600 0.094 0.000 0.934 246 K CA -0.517 55.667 56.287 -0.172 0.000 0.798 246 K CB 1.591 33.839 32.500 -0.420 0.000 1.204 246 K HN 0.637 nan 8.250 nan 0.000 0.427 247 T N -0.574 114.087 114.554 0.178 0.000 2.788 247 T HA 0.164 4.536 4.350 0.037 0.000 0.280 247 T C 1.085 175.821 174.700 0.060 0.000 0.984 247 T CA 0.196 62.405 62.100 0.182 0.000 0.972 247 T CB 1.231 70.201 68.868 0.170 0.000 1.039 247 T HN 0.757 nan 8.240 nan 0.000 0.530 248 T N -3.429 111.160 114.554 0.059 0.000 2.989 248 T HA 0.432 4.804 4.350 0.037 0.000 0.250 248 T C 1.401 176.121 174.700 0.033 0.000 0.981 248 T CA 0.347 62.467 62.100 0.033 0.000 0.980 248 T CB -0.981 67.904 68.868 0.029 0.000 1.133 248 T HN 0.904 nan 8.240 nan 0.000 0.489 254 F N 3.278 123.284 119.950 0.094 0.000 2.467 254 F HA 0.440 4.992 4.527 0.041 0.000 0.362 254 F C -0.638 175.318 175.800 0.261 0.000 1.090 254 F CA 0.250 58.371 58.000 0.202 0.000 1.202 254 F CB 0.363 39.407 39.000 0.073 0.000 1.113 254 F HN 0.187 nan 8.300 nan 0.000 0.541 255 Y N 5.411 125.643 120.300 -0.113 0.000 2.352 255 Y HA 0.493 5.066 4.550 0.038 0.000 0.339 255 Y C -0.687 175.227 175.900 0.023 0.000 0.992 255 Y CA -0.932 57.206 58.100 0.064 0.000 1.100 255 Y CB 1.016 39.484 38.460 0.014 0.000 1.192 255 Y HN 0.713 nan 8.280 nan 0.000 0.458 256 W N 1.967 123.268 121.300 0.002 0.000 3.059 256 W HA 0.553 5.234 4.660 0.036 0.000 0.329 256 W C -2.316 174.315 176.519 0.188 0.000 1.246 256 W CA -1.611 55.793 57.345 0.098 0.000 1.190 256 W CB 0.537 30.117 29.460 0.199 0.000 1.423 256 W HN 0.700 nan 8.180 nan 0.000 0.571 257 C N 6.002 125.412 119.300 0.185 0.000 2.246 257 C HA 0.436 4.918 4.460 0.037 0.000 0.329 257 C C -0.388 174.643 174.990 0.068 0.000 1.221 257 C CA -1.879 57.157 59.018 0.029 0.000 1.697 257 C CB 0.298 28.219 27.740 0.301 0.000 2.312 257 C HN 0.492 nan 8.230 nan 0.000 0.509 258 P HA 0.039 nan 4.420 nan 0.000 0.230 258 P C 1.317 178.727 177.300 0.184 0.000 1.158 258 P CA 1.443 64.648 63.100 0.176 0.000 0.769 258 P CB 0.114 31.842 31.700 0.048 0.000 0.807 259 G N 0.687 109.554 108.800 0.112 0.000 2.395 259 G HA2 -0.205 3.777 3.960 0.037 0.000 0.214 259 G HA3 -0.205 3.777 3.960 0.037 0.000 0.214 259 G C 1.420 176.396 174.900 0.128 0.000 1.177 259 G CA 1.097 46.258 45.100 0.102 0.000 0.794 259 G HN 0.474 nan 8.290 nan 0.000 0.532 260 C N -1.226 118.176 119.300 0.170 0.000 3.255 260 C HA 0.625 5.107 4.460 0.037 0.000 0.282 260 C C 0.203 175.319 174.990 0.210 0.000 1.441 260 C CA -1.023 58.087 59.018 0.153 0.000 1.785 260 C CB -0.902 26.884 27.740 0.076 0.000 2.583 260 C HN 0.232 nan 8.230 nan 0.000 0.615 261 Q N 2.015 122.009 119.800 0.323 0.000 2.333 261 Q HA 0.625 4.987 4.340 0.037 0.000 0.267 261 Q C -0.521 175.747 176.000 0.447 0.000 1.012 261 Q CA -0.039 55.975 55.803 0.352 0.000 0.824 261 Q CB 1.854 30.877 28.738 0.474 0.000 1.290 261 Q HN 0.853 nan 8.270 nan 0.000 0.449 262 H N 0.000 119.190 119.070 0.199 0.000 2.539 262 H HA 0.000 4.577 4.556 0.035 0.000 0.296 262 H CA 0.000 56.183 56.048 0.225 0.000 1.023 262 H CB 0.000 29.868 29.762 0.177 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496