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 3da3_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.028 0.000 1.382 2 E CA 0.000 56.411 56.400 0.019 0.000 0.976 2 E CB 0.000 29.711 29.700 0.018 0.000 0.812 3 T N 0.080 114.649 114.554 0.025 0.000 0.541 3 T HA -0.178 4.171 4.350 -0.000 0.000 0.774 3 T C -0.560 174.192 174.700 0.086 0.000 0.992 3 T CA 0.463 62.587 62.100 0.039 0.000 4.077 3 T CB -0.979 67.916 68.868 0.046 0.000 2.303 3 T HN 0.166 nan 8.240 nan 0.000 0.398 4 L N 1.798 123.114 121.223 0.155 0.000 2.322 4 L HA 0.591 4.930 4.340 -0.000 0.000 0.281 4 L C 0.954 177.973 176.870 0.250 0.000 1.014 4 L CA -0.939 54.033 54.840 0.221 0.000 0.815 4 L CB 2.098 44.344 42.059 0.311 0.000 1.247 4 L HN 0.886 nan 8.230 nan 0.000 0.421 5 T N 2.443 117.092 114.554 0.158 0.000 2.832 5 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 5 T C 0.016 174.792 174.700 0.127 0.000 0.968 5 T CA -0.337 61.837 62.100 0.124 0.000 1.107 5 T CB 1.162 70.083 68.868 0.089 0.000 0.916 5 T HN 0.202 nan 8.240 nan 0.000 0.517 6 V N 3.793 123.780 119.914 0.123 0.000 2.398 6 V HA 0.229 4.348 4.120 -0.000 0.000 0.286 6 V C 0.230 176.570 176.094 0.411 0.000 1.026 6 V CA -0.939 61.463 62.300 0.169 0.000 0.868 6 V CB 0.959 32.791 31.823 0.015 0.000 0.982 6 V HN 0.881 nan 8.190 nan 0.000 0.443 7 H N 3.130 122.300 119.070 0.168 0.000 2.897 7 H HA 0.439 4.995 4.556 -0.000 0.000 0.347 7 H C 0.623 175.790 175.328 -0.268 0.000 1.068 7 H CA 0.560 56.618 56.048 0.018 0.000 1.426 7 H CB 0.867 30.598 29.762 -0.051 0.000 1.410 7 H HN 0.941 nan 8.280 nan 0.000 0.597 8 A N 6.043 128.434 122.820 -0.714 0.000 2.498 8 A HA 0.183 4.503 4.320 -0.000 0.000 0.239 8 A C -2.213 174.977 177.584 -0.657 0.000 1.068 8 A CA -1.275 49.932 52.037 -1.384 0.000 0.766 8 A CB -0.240 18.222 19.000 -0.897 0.000 1.003 8 A HN 0.653 nan 8.150 nan 0.000 0.497 9 P HA 0.072 nan 4.420 nan 0.000 0.258 9 P C -0.319 176.861 177.300 -0.200 0.000 1.172 9 P CA 0.900 63.815 63.100 -0.308 0.000 0.762 9 P CB 0.385 32.019 31.700 -0.111 0.000 0.764 10 S N 3.146 118.762 115.700 -0.138 0.000 2.556 10 S HA 0.549 5.019 4.470 -0.000 0.000 0.271 10 S C -2.453 172.075 174.600 -0.120 0.000 1.135 10 S CA -1.728 56.395 58.200 -0.128 0.000 0.858 10 S CB 1.862 65.027 63.200 -0.059 0.000 1.114 10 S HN -0.002 nan 8.310 nan 0.000 0.468 11 P HA -0.152 nan 4.420 nan 0.000 0.216 11 P C 1.566 178.812 177.300 -0.090 0.000 1.153 11 P CA 2.081 65.124 63.100 -0.095 0.000 0.858 11 P CB -0.149 31.499 31.700 -0.086 0.000 0.789 12 S N -3.519 112.125 115.700 -0.094 0.000 2.555 12 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 12 S C 1.593 176.105 174.600 -0.146 0.000 0.978 12 S CA 1.302 59.442 58.200 -0.100 0.000 0.934 12 S CB -1.027 62.123 63.200 -0.085 0.000 0.766 12 S HN 0.078 nan 8.310 nan 0.000 0.533 13 T N 1.187 115.636 114.554 -0.174 0.000 2.980 13 T HA 0.261 4.610 4.350 -0.000 0.000 0.252 13 T C 0.096 174.708 174.700 -0.147 0.000 0.962 13 T CA -0.446 61.518 62.100 -0.227 0.000 0.932 13 T CB -0.116 68.480 68.868 -0.454 0.000 1.188 13 T HN 0.472 nan 8.240 nan 0.000 0.500 14 N N 1.763 120.394 118.700 -0.115 0.000 2.492 14 N HA 0.277 5.016 4.740 -0.000 0.000 0.262 14 N C -0.639 174.839 175.510 -0.053 0.000 1.202 14 N CA -0.140 52.861 53.050 -0.081 0.000 0.926 14 N CB 0.740 39.173 38.487 -0.091 0.000 1.078 14 N HN 0.261 nan 8.380 nan 0.000 0.454 15 L N 3.638 124.846 121.223 -0.025 0.000 2.452 15 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 15 L C -0.974 175.919 176.870 0.039 0.000 1.188 15 L CA -1.349 53.486 54.840 -0.008 0.000 0.821 15 L CB 0.544 42.587 42.059 -0.027 0.000 1.102 15 L HN 0.520 nan 8.230 nan 0.000 0.470 16 P HA -0.023 nan 4.420 nan 0.000 0.241 16 P C -0.140 177.228 177.300 0.113 0.000 1.191 16 P CA 0.499 63.630 63.100 0.051 0.000 0.771 16 P CB 0.353 32.066 31.700 0.021 0.000 0.929 17 S N -1.830 113.943 115.700 0.121 0.000 2.565 17 S HA 0.308 4.778 4.470 -0.000 0.000 0.269 17 S C -1.144 173.470 174.600 0.023 0.000 1.153 17 S CA -0.954 57.310 58.200 0.107 0.000 0.835 17 S CB 0.679 63.896 63.200 0.030 0.000 1.122 17 S HN -0.052 nan 8.310 nan 0.000 0.462 18 Y N 2.221 122.299 120.300 -0.370 0.000 2.717 18 Y HA 0.365 4.915 4.550 -0.001 0.000 0.330 18 Y C 1.627 177.259 175.900 -0.446 0.000 1.217 18 Y CA 1.771 59.600 58.100 -0.452 0.000 1.506 18 Y CB -0.118 38.023 38.460 -0.531 0.000 1.268 18 Y HN 1.733 nan 8.280 nan 0.000 0.561 19 G N 4.654 112.890 108.800 -0.940 0.000 2.200 19 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.267 19 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.267 19 G C 0.717 175.225 174.900 -0.654 0.000 0.993 19 G CA 0.814 45.117 45.100 -1.329 0.000 0.701 19 G HN 1.293 nan 8.290 nan 0.000 0.524 20 N N -1.916 116.577 118.700 -0.345 0.000 2.714 20 N HA -0.074 4.665 4.740 -0.000 0.000 0.250 20 N C 1.889 177.323 175.510 -0.127 0.000 1.117 20 N CA 2.747 55.694 53.050 -0.173 0.000 0.719 20 N CB -1.174 37.228 38.487 -0.141 0.000 1.081 20 N HN 2.235 nan 8.380 nan 0.000 0.557 21 G N -2.214 106.501 108.800 -0.141 0.000 2.234 21 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.260 21 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.260 21 G C 1.110 175.981 174.900 -0.048 0.000 0.987 21 G CA 1.200 46.259 45.100 -0.067 0.000 0.625 21 G HN 1.344 nan 8.290 nan 0.000 0.532 22 A N -0.506 122.258 122.820 -0.093 0.000 2.067 22 A HA 0.560 4.880 4.320 -0.000 0.000 0.219 22 A C 0.789 178.517 177.584 0.241 0.000 1.158 22 A CA 1.808 53.886 52.037 0.069 0.000 0.661 22 A CB -0.369 18.711 19.000 0.134 0.000 0.801 22 A HN 1.750 nan 8.150 nan 0.000 0.452 23 F N -4.356 115.655 119.950 0.102 0.000 2.693 23 F HA 0.731 5.258 4.527 -0.000 0.000 0.309 23 F C -0.713 175.239 175.800 0.253 0.000 1.129 23 F CA -1.104 56.988 58.000 0.154 0.000 0.948 23 F CB 0.771 39.867 39.000 0.160 0.000 1.315 23 F HN -0.225 nan 8.300 nan 0.000 0.447 24 S N 1.429 117.359 115.700 0.383 0.000 2.595 24 S HA 0.650 5.119 4.470 -0.000 0.000 0.281 24 S C -1.026 173.673 174.600 0.166 0.000 1.117 24 S CA -0.932 57.397 58.200 0.215 0.000 0.873 24 S CB 2.003 65.257 63.200 0.090 0.000 1.108 24 S HN 0.773 nan 8.310 nan 0.000 0.477 25 L N 2.858 123.981 121.223 -0.167 0.000 2.462 25 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 25 L C 0.225 177.105 176.870 0.017 0.000 1.166 25 L CA 0.173 54.969 54.840 -0.073 0.000 0.880 25 L CB 0.500 42.380 42.059 -0.298 0.000 1.142 25 L HN 0.801 nan 8.230 nan 0.000 0.473 26 S N 2.623 118.294 115.700 -0.049 0.000 2.672 26 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 26 S C -0.319 173.818 174.600 -0.772 0.000 1.145 26 S CA -0.917 57.138 58.200 -0.243 0.000 1.013 26 S CB 1.755 64.902 63.200 -0.089 0.000 1.017 26 S HN 0.692 nan 8.310 nan 0.000 0.487 27 A N 4.109 126.416 122.820 -0.855 0.000 2.346 27 A HA 0.698 5.018 4.320 -0.000 0.000 0.252 27 A C -1.881 175.401 177.584 -0.504 0.000 1.089 27 A CA -1.247 50.136 52.037 -1.090 0.000 0.797 27 A CB -0.918 17.835 19.000 -0.411 0.000 1.047 27 A HN 0.758 nan 8.150 nan 0.000 0.494 28 P HA 0.012 nan 4.420 nan 0.000 0.266 28 P C -0.622 176.652 177.300 -0.044 0.000 1.193 28 P CA 0.409 63.444 63.100 -0.108 0.000 0.770 28 P CB 0.148 31.831 31.700 -0.028 0.000 0.836 29 H N 1.395 120.424 119.070 -0.067 0.000 2.767 29 H HA 0.377 4.933 4.556 -0.000 0.000 0.316 29 H C -0.833 174.481 175.328 -0.024 0.000 1.059 29 H CA -0.105 55.917 56.048 -0.044 0.000 1.461 29 H CB 0.393 30.135 29.762 -0.033 0.000 1.475 29 H HN 0.102 nan 8.280 nan 0.000 0.531 30 V N 7.625 127.204 119.914 -0.558 0.000 2.680 30 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 30 V C -2.117 173.628 176.094 -0.581 0.000 1.052 30 V CA -2.118 59.934 62.300 -0.413 0.000 0.908 30 V CB 1.812 33.520 31.823 -0.191 0.000 1.001 30 V HN 0.880 nan 8.190 nan 0.000 0.431 31 P HA 0.538 nan 4.420 nan 0.000 0.271 31 P C 0.079 177.307 177.300 -0.120 0.000 1.233 31 P CA 1.095 64.100 63.100 -0.158 0.000 0.789 31 P CB 0.403 32.077 31.700 -0.044 0.000 0.951 32 G N -0.811 107.949 108.800 -0.067 0.000 2.592 32 G HA2 0.450 4.410 3.960 -0.000 0.000 0.684 32 G HA3 0.450 4.410 3.960 -0.000 0.000 0.684 32 G C -1.308 173.565 174.900 -0.045 0.000 1.291 32 G CA -0.278 44.793 45.100 -0.049 0.000 0.891 32 G HN 0.747 nan 8.290 nan 0.000 0.544 33 A N -1.428 121.371 122.820 -0.034 0.000 2.599 33 A HA 1.298 5.618 4.320 -0.000 0.000 0.290 33 A C 1.003 178.571 177.584 -0.028 0.000 1.101 33 A CA 1.278 53.299 52.037 -0.026 0.000 0.674 33 A CB 0.897 19.889 19.000 -0.014 0.000 1.277 33 A HN 3.302 nan 8.150 nan 0.000 0.419 34 G N -0.720 108.065 108.800 -0.026 0.000 2.500 34 G HA2 0.061 4.021 3.960 -0.000 0.000 0.209 34 G HA3 0.061 4.021 3.960 -0.000 0.000 0.209 34 G C -2.271 172.607 174.900 -0.037 0.000 1.283 34 G CA 0.060 45.143 45.100 -0.029 0.000 0.960 34 G HN 0.778 nan 8.290 nan 0.000 0.528 35 P HA 0.065 nan 4.420 nan 0.000 0.225 35 P C 2.146 179.407 177.300 -0.064 0.000 1.148 35 P CA 0.991 64.054 63.100 -0.062 0.000 0.779 35 P CB 0.027 31.686 31.700 -0.069 0.000 0.780 36 L N -0.960 120.232 121.223 -0.051 0.000 2.012 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 36 L C 2.127 178.971 176.870 -0.043 0.000 1.073 36 L CA 1.645 56.457 54.840 -0.047 0.000 0.748 36 L CB -0.669 41.364 42.059 -0.043 0.000 0.891 36 L HN -0.092 nan 8.230 nan 0.000 0.431 37 L N -1.191 120.007 121.223 -0.042 0.000 2.046 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 37 L C 2.535 179.393 176.870 -0.019 0.000 1.077 37 L CA 1.128 55.947 54.840 -0.035 0.000 0.747 37 L CB -0.592 41.447 42.059 -0.032 0.000 0.896 37 L HN 0.175 nan 8.230 nan 0.000 0.432 38 V N -0.283 119.613 119.914 -0.030 0.000 2.255 38 V HA -0.354 3.765 4.120 -0.000 0.000 0.247 38 V C 2.506 178.601 176.094 0.001 0.000 1.051 38 V CA 2.055 64.340 62.300 -0.026 0.000 1.018 38 V CB -0.536 31.242 31.823 -0.074 0.000 0.641 38 V HN 0.461 nan 8.190 nan 0.000 0.445 39 Q N 0.066 119.834 119.800 -0.053 0.000 2.133 39 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 39 Q C 1.979 178.017 176.000 0.063 0.000 0.991 39 Q CA 2.571 58.356 55.803 -0.030 0.000 0.867 39 Q CB -0.720 27.991 28.738 -0.045 0.000 0.911 39 Q HN 0.539 nan 8.270 nan 0.000 0.417 40 V N 0.026 119.971 119.914 0.051 0.000 2.261 40 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 40 V C 2.396 178.590 176.094 0.166 0.000 1.047 40 V CA 1.809 64.157 62.300 0.079 0.000 1.015 40 V CB -1.399 30.435 31.823 0.020 0.000 0.642 40 V HN 0.491 nan 8.190 nan 0.000 0.446 41 V N -2.240 117.765 119.914 0.152 0.000 2.343 41 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 41 V C 2.275 178.544 176.094 0.293 0.000 1.051 41 V CA 1.851 64.301 62.300 0.249 0.000 1.036 41 V CB -1.385 30.511 31.823 0.121 0.000 0.654 41 V HN 0.429 nan 8.190 nan 0.000 0.451 42 Y N 1.839 122.110 120.300 -0.049 0.000 2.128 42 Y HA -0.177 4.373 4.550 -0.001 0.000 0.284 42 Y C 3.082 179.067 175.900 0.143 0.000 1.154 42 Y CA 2.440 60.504 58.100 -0.061 0.000 1.149 42 Y CB -0.582 37.759 38.460 -0.199 0.000 0.976 42 Y HN 0.248 nan 8.280 nan 0.000 0.505 43 S N -0.518 115.354 115.700 0.287 0.000 2.406 43 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 43 S C 1.746 176.492 174.600 0.243 0.000 1.020 43 S CA 0.822 59.155 58.200 0.222 0.000 0.965 43 S CB -0.604 62.692 63.200 0.161 0.000 0.798 43 S HN 0.458 nan 8.310 nan 0.000 0.488 44 F N 1.804 121.849 119.950 0.158 0.000 2.126 44 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 44 F C 1.422 177.266 175.800 0.073 0.000 1.096 44 F CA 1.055 59.118 58.000 0.106 0.000 1.255 44 F CB -0.572 38.485 39.000 0.096 0.000 0.997 44 F HN 0.175 nan 8.300 nan 0.000 0.479 45 F N 0.087 119.961 119.950 -0.126 0.000 2.771 45 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 45 F C 2.008 177.720 175.800 -0.147 0.000 1.177 45 F CA 0.432 58.294 58.000 -0.231 0.000 1.450 45 F CB -0.158 38.795 39.000 -0.077 0.000 1.114 45 F HN 0.071 nan 8.300 nan 0.000 0.587 46 Q N -0.949 118.883 119.800 0.053 0.000 2.384 46 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 46 Q C 0.922 176.909 176.000 -0.023 0.000 0.904 46 Q CA 0.160 55.988 55.803 0.043 0.000 0.933 46 Q CB 0.312 29.107 28.738 0.095 0.000 1.077 46 Q HN 0.130 nan 8.270 nan 0.000 0.522 47 S N 1.582 117.216 115.700 -0.110 0.000 2.565 47 S HA 0.183 4.652 4.470 -0.000 0.000 0.274 47 S C -1.797 172.721 174.600 -0.138 0.000 1.309 47 S CA -1.474 56.670 58.200 -0.093 0.000 1.043 47 S CB 1.027 64.191 63.200 -0.061 0.000 0.939 47 S HN -0.117 nan 8.310 nan 0.000 0.504 48 P HA -0.010 nan 4.420 nan 0.000 0.225 48 P C 0.833 178.101 177.300 -0.053 0.000 1.148 48 P CA 0.644 63.725 63.100 -0.031 0.000 0.779 48 P CB 0.090 31.795 31.700 0.008 0.000 0.780 49 N N -0.382 118.281 118.700 -0.062 0.000 2.309 49 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 49 N C 1.479 176.945 175.510 -0.073 0.000 1.018 49 N CA 1.188 54.238 53.050 -0.000 0.000 0.876 49 N CB -0.563 38.005 38.487 0.135 0.000 0.972 49 N HN 0.241 nan 8.380 nan 0.000 0.434 50 M N -0.919 118.404 119.600 -0.462 0.000 2.213 50 M HA -0.002 4.477 4.480 -0.000 0.000 0.263 50 M C 2.357 178.585 176.300 -0.120 0.000 1.062 50 M CA 1.283 56.204 55.300 -0.632 0.000 1.105 50 M CB -1.192 30.602 32.600 -1.343 0.000 1.385 50 M HN 0.089 nan 8.290 nan 0.000 0.417 51 C N 0.024 119.303 119.300 -0.036 0.000 2.500 51 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 51 C C 2.617 177.599 174.990 -0.014 0.000 1.288 51 C CA 0.660 59.713 59.018 0.057 0.000 1.710 51 C CB -1.254 26.533 27.740 0.078 0.000 2.052 51 C HN 0.739 nan 8.230 nan 0.000 0.488 52 L N 1.388 122.610 121.223 -0.001 0.000 2.042 52 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 52 L C 2.620 179.511 176.870 0.034 0.000 1.076 52 L CA 2.445 57.290 54.840 0.008 0.000 0.749 52 L CB -1.112 40.958 42.059 0.020 0.000 0.893 52 L HN 0.563 nan 8.230 nan 0.000 0.432 53 Q N -0.801 119.045 119.800 0.077 0.000 2.061 53 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 53 Q C 2.128 178.210 176.000 0.138 0.000 0.984 53 Q CA 2.009 57.888 55.803 0.128 0.000 0.846 53 Q CB -0.269 28.605 28.738 0.227 0.000 0.902 53 Q HN 0.638 nan 8.270 nan 0.000 0.421 54 A N 0.313 123.222 122.820 0.149 0.000 2.019 54 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 54 A C 1.953 179.582 177.584 0.074 0.000 1.164 54 A CA 1.108 53.274 52.037 0.215 0.000 0.644 54 A CB -0.419 18.696 19.000 0.192 0.000 0.805 54 A HN 0.456 nan 8.150 nan 0.000 0.449 55 L N -1.434 119.780 121.223 -0.014 0.000 2.202 55 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 55 L C 2.615 179.480 176.870 -0.009 0.000 1.083 55 L CA 1.381 56.198 54.840 -0.038 0.000 0.790 55 L CB -0.467 41.552 42.059 -0.066 0.000 0.942 55 L HN 0.297 nan 8.230 nan 0.000 0.452 56 T N -0.943 113.611 114.554 0.000 0.000 2.867 56 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 56 T C 1.837 176.520 174.700 -0.028 0.000 1.057 56 T CA 1.032 63.129 62.100 -0.004 0.000 1.136 56 T CB -0.095 68.778 68.868 0.009 0.000 0.874 56 T HN 0.340 nan 8.240 nan 0.000 0.466 57 Q N 0.123 119.902 119.800 -0.036 0.000 2.124 57 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 57 Q C 2.186 178.015 176.000 -0.285 0.000 0.977 57 Q CA 0.885 56.571 55.803 -0.194 0.000 0.850 57 Q CB -0.279 28.386 28.738 -0.123 0.000 0.901 57 Q HN 0.299 nan 8.270 nan 0.000 0.429 58 L N 1.270 122.432 121.223 -0.101 0.000 1.994 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 58 L C 2.063 178.968 176.870 0.057 0.000 1.071 58 L CA 1.801 56.634 54.840 -0.013 0.000 0.745 58 L CB -0.679 41.400 42.059 0.035 0.000 0.892 58 L HN 0.200 nan 8.230 nan 0.000 0.431 59 E N -0.913 119.311 120.200 0.039 0.000 2.085 59 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 59 E C 1.774 178.393 176.600 0.030 0.000 0.994 59 E CA 1.541 57.968 56.400 0.046 0.000 0.801 59 E CB -0.109 29.601 29.700 0.016 0.000 0.743 59 E HN 0.540 nan 8.360 nan 0.000 0.453 60 D N -0.410 119.987 120.400 -0.006 0.000 2.144 60 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 60 D C 1.789 178.097 176.300 0.014 0.000 0.978 60 D CA 0.773 54.760 54.000 -0.020 0.000 0.833 60 D CB -0.082 40.686 40.800 -0.053 0.000 0.961 60 D HN 0.153 nan 8.370 nan 0.000 0.470 61 Y N 0.659 120.904 120.300 -0.091 0.000 2.163 61 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 61 Y C 2.019 178.012 175.900 0.155 0.000 1.136 61 Y CA 1.449 59.582 58.100 0.055 0.000 1.147 61 Y CB -0.167 38.252 38.460 -0.068 0.000 0.987 61 Y HN 0.008 nan 8.280 nan 0.000 0.509 62 I N 0.241 120.964 120.570 0.255 0.000 2.194 62 I HA -0.388 3.782 4.170 -0.000 0.000 0.246 62 I C 2.334 178.483 176.117 0.053 0.000 1.093 62 I CA 1.752 63.167 61.300 0.193 0.000 1.355 62 I CB -0.428 37.701 38.000 0.216 0.000 1.046 62 I HN 0.174 nan 8.210 nan 0.000 0.413 63 K N 0.644 121.046 120.400 0.003 0.000 2.148 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 63 K C 2.010 178.532 176.600 -0.130 0.000 1.050 63 K CA 1.209 57.465 56.287 -0.051 0.000 0.942 63 K CB 0.023 32.494 32.500 -0.049 0.000 0.724 63 K HN 0.334 nan 8.250 nan 0.000 0.446 64 K N -0.991 119.267 120.400 -0.236 0.000 2.284 64 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 64 K C 0.994 177.180 176.600 -0.689 0.000 1.048 64 K CA 0.778 56.776 56.287 -0.481 0.000 0.987 64 K CB 0.286 32.392 32.500 -0.657 0.000 0.800 64 K HN 0.219 nan 8.250 nan 0.000 0.486 65 H N -1.016 117.890 119.070 -0.273 0.000 3.058 65 H HA 0.253 4.808 4.556 -0.000 0.000 0.266 65 H C -0.133 175.139 175.328 -0.094 0.000 1.135 65 H CA 0.131 56.015 56.048 -0.274 0.000 1.174 65 H CB 1.596 30.970 29.762 -0.647 0.000 1.581 65 H HN 0.240 nan 8.280 nan 0.000 0.553 66 G N 0.706 109.523 108.800 0.028 0.000 2.879 66 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.686 66 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.686 66 G C 0.806 175.792 174.900 0.144 0.000 1.115 66 G CA -0.228 44.913 45.100 0.069 0.000 0.770 66 G HN 0.434 nan 8.290 nan 0.000 0.601 67 A N 1.418 124.327 122.820 0.149 0.000 1.933 67 A HA 0.217 4.536 4.320 -0.000 0.000 0.218 67 A C 2.581 180.327 177.584 0.271 0.000 1.175 67 A CA 2.768 54.956 52.037 0.251 0.000 0.628 67 A CB -0.406 18.696 19.000 0.170 0.000 0.814 67 A HN 2.317 nan 8.150 nan 0.000 0.444 68 S N -0.520 115.286 115.700 0.178 0.000 2.556 68 S HA 0.062 4.532 4.470 -0.000 0.000 0.216 68 S C 0.513 175.191 174.600 0.129 0.000 0.970 68 S CA 0.014 58.307 58.200 0.155 0.000 0.912 68 S CB -0.657 62.612 63.200 0.115 0.000 0.790 68 S HN 0.480 nan 8.310 nan 0.000 0.504 69 N N 3.637 122.419 118.700 0.137 0.000 2.411 69 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 69 N C -1.848 173.738 175.510 0.127 0.000 1.266 69 N CA -1.589 51.537 53.050 0.128 0.000 0.889 69 N CB 0.757 39.334 38.487 0.150 0.000 1.069 69 N HN -0.023 nan 8.380 nan 0.000 0.476 70 P HA -0.172 nan 4.420 nan 0.000 0.217 70 P C 1.295 178.638 177.300 0.071 0.000 1.148 70 P CA 0.620 63.764 63.100 0.073 0.000 0.828 70 P CB 0.202 31.934 31.700 0.053 0.000 0.783 71 L N -0.960 120.322 121.223 0.097 0.000 2.044 71 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 71 L C 2.080 179.026 176.870 0.126 0.000 1.075 71 L CA 2.149 57.048 54.840 0.098 0.000 0.747 71 L CB -1.663 40.472 42.059 0.127 0.000 0.903 71 L HN -0.056 nan 8.230 nan 0.000 0.435 72 T N 0.158 114.867 114.554 0.259 0.000 2.607 72 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 72 T C 1.963 176.726 174.700 0.104 0.000 1.049 72 T CA 2.213 64.497 62.100 0.307 0.000 1.162 72 T CB -0.538 68.554 68.868 0.373 0.000 0.863 72 T HN 0.300 nan 8.240 nan 0.000 0.424 73 L N 0.670 121.938 121.223 0.074 0.000 2.079 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 73 L C 2.984 179.851 176.870 -0.004 0.000 1.081 73 L CA 1.398 56.234 54.840 -0.007 0.000 0.752 73 L CB -0.604 41.472 42.059 0.028 0.000 0.896 73 L HN 0.318 nan 8.230 nan 0.000 0.433 74 Q N -0.011 119.791 119.800 0.002 0.000 2.084 74 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 74 Q C 2.381 178.354 176.000 -0.046 0.000 0.978 74 Q CA 1.516 57.303 55.803 -0.025 0.000 0.844 74 Q CB -0.042 28.675 28.738 -0.034 0.000 0.898 74 Q HN 0.552 nan 8.270 nan 0.000 0.426 75 I N 0.132 120.654 120.570 -0.081 0.000 2.252 75 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 75 I C 2.075 178.144 176.117 -0.081 0.000 1.102 75 I CA 0.815 62.026 61.300 -0.149 0.000 1.385 75 I CB -0.135 37.674 38.000 -0.319 0.000 1.064 75 I HN 0.190 nan 8.210 nan 0.000 0.414 76 I N -0.116 120.425 120.570 -0.048 0.000 2.099 76 I HA -0.373 3.797 4.170 -0.000 0.000 0.239 76 I C 2.806 178.969 176.117 0.076 0.000 1.066 76 I CA 1.734 63.018 61.300 -0.027 0.000 1.324 76 I CB -0.464 37.441 38.000 -0.157 0.000 1.037 76 I HN 0.204 nan 8.210 nan 0.000 0.401 77 S N 0.028 115.798 115.700 0.117 0.000 2.359 77 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 77 S C 2.106 176.773 174.600 0.111 0.000 1.039 77 S CA 2.496 60.816 58.200 0.201 0.000 1.042 77 S CB -0.491 62.762 63.200 0.089 0.000 0.915 77 S HN 0.471 nan 8.310 nan 0.000 0.439 78 T N 2.394 116.979 114.554 0.051 0.000 2.674 78 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 78 T C 1.765 176.589 174.700 0.207 0.000 1.039 78 T CA 1.623 63.765 62.100 0.071 0.000 1.150 78 T CB -0.777 68.123 68.868 0.053 0.000 0.864 78 T HN 0.552 nan 8.240 nan 0.000 0.427 79 N N 0.576 119.364 118.700 0.148 0.000 2.104 79 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 79 N C 1.904 177.633 175.510 0.366 0.000 1.024 79 N CA 1.058 54.224 53.050 0.193 0.000 0.853 79 N CB -0.257 38.169 38.487 -0.102 0.000 1.008 79 N HN 0.343 nan 8.380 nan 0.000 0.424 80 I N 0.635 121.353 120.570 0.248 0.000 2.315 80 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 80 I C 2.562 178.839 176.117 0.266 0.000 1.117 80 I CA 0.817 62.271 61.300 0.257 0.000 1.404 80 I CB -0.533 37.628 38.000 0.269 0.000 1.071 80 I HN 0.171 nan 8.210 nan 0.000 0.419 81 G N -0.041 108.868 108.800 0.182 0.000 2.462 81 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 81 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 81 G C 1.474 176.227 174.900 -0.246 0.000 1.121 81 G CA 0.606 45.696 45.100 -0.016 0.000 0.758 81 G HN 0.275 nan 8.290 nan 0.000 0.559 82 Y N -0.188 120.088 120.300 -0.041 0.000 2.145 82 Y HA -0.003 4.547 4.550 -0.001 0.000 0.286 82 Y C 2.536 178.266 175.900 -0.284 0.000 1.145 82 Y CA 1.311 59.272 58.100 -0.231 0.000 1.148 82 Y CB -0.453 37.950 38.460 -0.096 0.000 0.981 82 Y HN 0.210 nan 8.280 nan 0.000 0.507 83 F N -1.488 118.493 119.950 0.051 0.000 2.102 83 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 83 F C 2.599 178.321 175.800 -0.131 0.000 1.105 83 F CA 1.243 59.264 58.000 0.034 0.000 1.239 83 F CB -0.896 38.163 39.000 0.098 0.000 0.991 83 F HN 0.065 nan 8.300 nan 0.000 0.474 84 C N -0.152 119.108 119.300 -0.067 0.000 2.393 84 C HA -0.253 4.207 4.460 -0.000 0.000 0.276 84 C C 2.641 177.288 174.990 -0.572 0.000 1.215 84 C CA 1.726 60.563 59.018 -0.301 0.000 1.743 84 C CB -1.424 26.110 27.740 -0.343 0.000 2.044 84 C HN 0.560 nan 8.230 nan 0.000 0.464 85 N N 0.753 118.919 118.700 -0.890 0.000 2.104 85 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 85 N C 1.659 177.001 175.510 -0.280 0.000 1.024 85 N CA 1.980 54.667 53.050 -0.604 0.000 0.853 85 N CB -0.242 37.934 38.487 -0.518 0.000 1.008 85 N HN 0.458 nan 8.380 nan 0.000 0.424 86 A N -0.072 122.584 122.820 -0.272 0.000 1.877 86 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 86 A C 2.068 179.606 177.584 -0.076 0.000 1.186 86 A CA 1.955 53.897 52.037 -0.158 0.000 0.620 86 A CB -1.084 17.826 19.000 -0.150 0.000 0.822 86 A HN 0.459 nan 8.150 nan 0.000 0.443 87 D N -0.990 119.369 120.400 -0.068 0.000 2.104 87 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 87 D C 2.131 178.424 176.300 -0.013 0.000 0.994 87 D CA 1.551 55.541 54.000 -0.018 0.000 0.830 87 D CB -0.113 40.687 40.800 -0.000 0.000 0.959 87 D HN 0.449 nan 8.370 nan 0.000 0.452 88 R N 0.168 120.648 120.500 -0.032 0.000 2.112 88 R HA -0.219 4.120 4.340 -0.000 0.000 0.242 88 R C 1.838 178.136 176.300 -0.003 0.000 1.137 88 R CA 1.948 58.045 56.100 -0.003 0.000 0.944 88 R CB -0.241 30.073 30.300 0.023 0.000 0.857 88 R HN 0.168 nan 8.270 nan 0.000 0.435 89 N N 0.534 119.229 118.700 -0.007 0.000 2.149 89 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 89 N C 1.815 177.351 175.510 0.044 0.000 1.019 89 N CA 1.292 54.355 53.050 0.022 0.000 0.857 89 N CB -0.256 38.217 38.487 -0.022 0.000 0.997 89 N HN 0.289 nan 8.380 nan 0.000 0.426 90 L N 0.056 121.293 121.223 0.024 0.000 2.083 90 L HA -0.128 4.211 4.340 -0.000 0.000 0.209 90 L C 2.117 179.004 176.870 0.027 0.000 1.083 90 L CA 0.705 55.567 54.840 0.036 0.000 0.752 90 L CB -0.275 41.806 42.059 0.038 0.000 0.899 90 L HN -0.000 nan 8.230 nan 0.000 0.433 91 V N 0.126 120.045 119.914 0.010 0.000 2.270 91 V HA -0.270 3.849 4.120 -0.000 0.000 0.245 91 V C 2.273 178.336 176.094 -0.051 0.000 1.043 91 V CA 1.704 64.000 62.300 -0.006 0.000 1.014 91 V CB -0.357 31.465 31.823 -0.002 0.000 0.645 91 V HN 0.347 nan 8.190 nan 0.000 0.447 92 L N -0.799 120.363 121.223 -0.101 0.000 2.201 92 L HA -0.062 4.277 4.340 -0.000 0.000 0.212 92 L C 0.659 177.257 176.870 -0.454 0.000 1.105 92 L CA 1.202 55.883 54.840 -0.265 0.000 0.775 92 L CB -0.551 41.315 42.059 -0.321 0.000 0.913 92 L HN 0.449 nan 8.230 nan 0.000 0.440 93 H N -0.859 118.163 119.070 -0.080 0.000 2.418 93 H HA 0.300 4.856 4.556 -0.000 0.000 0.238 93 H C -2.375 172.929 175.328 -0.040 0.000 1.403 93 H CA -1.917 54.083 56.048 -0.080 0.000 1.419 93 H CB 0.220 29.893 29.762 -0.148 0.000 1.463 93 H HN -0.027 nan 8.280 nan 0.000 0.515 94 P HA 0.109 nan 4.420 nan 0.000 0.272 94 P C 1.168 178.505 177.300 0.061 0.000 1.230 94 P CA 0.460 63.589 63.100 0.048 0.000 0.788 94 P CB 0.872 32.589 31.700 0.029 0.000 0.949 95 G N 0.532 109.369 108.800 0.061 0.000 2.168 95 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 95 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 95 G C 0.159 175.101 174.900 0.070 0.000 0.977 95 G CA 0.453 45.590 45.100 0.062 0.000 0.659 95 G HN 0.717 nan 8.290 nan 0.000 0.533 96 I N -0.568 120.048 120.570 0.076 0.000 2.676 96 I HA 0.818 4.988 4.170 -0.000 0.000 0.309 96 I C 0.709 176.889 176.117 0.105 0.000 0.990 96 I CA -0.370 60.981 61.300 0.084 0.000 1.168 96 I CB 1.776 39.813 38.000 0.062 0.000 1.343 96 I HN 0.374 nan 8.210 nan 0.000 0.482 97 S N 3.556 119.342 115.700 0.143 0.000 2.573 97 S HA 0.132 4.602 4.470 -0.000 0.000 0.277 97 S C 1.043 175.742 174.600 0.164 0.000 1.346 97 S CA -0.465 57.843 58.200 0.180 0.000 1.034 97 S CB 1.413 64.779 63.200 0.276 0.000 0.879 97 S HN 0.592 nan 8.310 nan 0.000 0.528 98 V N 2.174 122.186 119.914 0.164 0.000 2.427 98 V HA -0.128 3.991 4.120 -0.000 0.000 0.248 98 V C 1.943 178.131 176.094 0.157 0.000 1.051 98 V CA 2.025 64.417 62.300 0.153 0.000 1.048 98 V CB -1.589 30.327 31.823 0.156 0.000 0.666 98 V HN 0.964 nan 8.190 nan 0.000 0.456 99 Y N 1.585 121.858 120.300 -0.045 0.000 2.145 99 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 99 Y C 2.423 178.243 175.900 -0.133 0.000 1.145 99 Y CA 2.112 59.971 58.100 -0.402 0.000 1.148 99 Y CB -0.209 37.633 38.460 -1.030 0.000 0.981 99 Y HN 0.275 nan 8.280 nan 0.000 0.507 100 D N 0.196 120.711 120.400 0.193 0.000 2.178 100 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 100 D C 2.196 178.615 176.300 0.198 0.000 0.980 100 D CA 1.328 55.473 54.000 0.242 0.000 0.842 100 D CB -0.471 40.512 40.800 0.304 0.000 0.948 100 D HN 0.526 nan 8.370 nan 0.000 0.472 101 A N -0.103 122.792 122.820 0.124 0.000 1.898 101 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 101 A C 2.146 179.757 177.584 0.045 0.000 1.181 101 A CA 0.921 53.002 52.037 0.074 0.000 0.620 101 A CB -0.945 18.086 19.000 0.051 0.000 0.819 101 A HN 0.311 nan 8.150 nan 0.000 0.442 102 Y N -0.477 119.739 120.300 -0.141 0.000 2.352 102 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 102 Y C 2.155 177.795 175.900 -0.434 0.000 1.136 102 Y CA 2.015 59.931 58.100 -0.306 0.000 1.227 102 Y CB 0.068 38.285 38.460 -0.404 0.000 0.991 102 Y HN 0.495 nan 8.280 nan 0.000 0.545 103 H N -2.265 116.740 119.070 -0.108 0.000 2.755 103 H HA 0.044 4.600 4.556 -0.001 0.000 0.273 103 H C -0.229 175.068 175.328 -0.052 0.000 1.055 103 H CA -0.355 55.599 56.048 -0.157 0.000 1.191 103 H CB -0.136 29.353 29.762 -0.455 0.000 1.536 103 H HN 0.107 nan 8.280 nan 0.000 0.529 104 F N 2.325 122.260 119.950 -0.025 0.000 2.590 104 F HA 0.043 4.570 4.527 -0.000 0.000 0.389 104 F C 1.502 177.285 175.800 -0.029 0.000 1.049 104 F CA -0.011 57.974 58.000 -0.024 0.000 1.199 104 F CB 0.756 39.727 39.000 -0.048 0.000 1.058 104 F HN 0.082 nan 8.300 nan 0.000 0.556 105 A N 5.505 128.099 122.820 -0.377 0.000 2.067 105 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 105 A C 0.709 178.251 177.584 -0.069 0.000 1.158 105 A CA 0.944 52.859 52.037 -0.204 0.000 0.661 105 A CB -0.300 18.545 19.000 -0.258 0.000 0.801 105 A HN 0.651 nan 8.150 nan 0.000 0.452 106 K N 0.837 121.275 120.400 0.063 0.000 2.502 106 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 106 K C -2.960 173.829 176.600 0.315 0.000 0.947 106 K CA -1.885 54.520 56.287 0.197 0.000 0.834 106 K CB 2.157 34.767 32.500 0.184 0.000 1.112 106 K HN 0.132 nan 8.250 nan 0.000 0.427 107 P HA 0.149 nan 4.420 nan 0.000 0.278 107 P C -0.743 176.588 177.300 0.051 0.000 1.258 107 P CA -0.628 62.521 63.100 0.082 0.000 0.811 107 P CB 0.789 32.522 31.700 0.054 0.000 1.063 108 A N 2.800 125.625 122.820 0.008 0.000 2.548 108 A HA 0.192 4.512 4.320 -0.000 0.000 0.247 108 A C -1.246 176.297 177.584 -0.069 0.000 1.067 108 A CA -0.692 51.330 52.037 -0.025 0.000 0.757 108 A CB -1.113 17.870 19.000 -0.028 0.000 0.996 108 A HN 0.387 nan 8.150 nan 0.000 0.504 109 P HA -0.223 nan 4.420 nan 0.000 0.217 109 P C 1.672 178.689 177.300 -0.472 0.000 1.151 109 P CA 2.107 65.001 63.100 -0.344 0.000 0.849 109 P CB 0.095 31.567 31.700 -0.381 0.000 0.787 110 S N -1.871 113.651 115.700 -0.297 0.000 2.489 110 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 110 S C 1.629 176.151 174.600 -0.130 0.000 0.995 110 S CA 0.593 58.664 58.200 -0.216 0.000 0.934 110 S CB -0.792 62.368 63.200 -0.066 0.000 0.771 110 S HN 0.062 nan 8.310 nan 0.000 0.522 111 Q N 0.458 120.201 119.800 -0.096 0.000 2.322 111 Q HA 0.253 4.593 4.340 -0.000 0.000 0.203 111 Q C -0.609 175.346 176.000 -0.075 0.000 0.923 111 Q CA -0.143 55.615 55.803 -0.075 0.000 0.949 111 Q CB -0.648 28.056 28.738 -0.057 0.000 1.039 111 Q HN 0.788 nan 8.270 nan 0.000 0.496 112 Y N 1.936 122.125 120.300 -0.186 0.000 2.569 112 Y HA 0.014 4.564 4.550 -0.000 0.000 0.332 112 Y C -0.423 175.399 175.900 -0.131 0.000 1.120 112 Y CA -0.471 57.530 58.100 -0.164 0.000 1.416 112 Y CB 0.326 38.662 38.460 -0.207 0.000 1.210 112 Y HN -0.095 nan 8.280 nan 0.000 0.528 113 D N 5.441 125.346 120.400 -0.825 0.000 2.427 113 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 113 D C 0.308 176.108 176.300 -0.833 0.000 1.076 113 D CA -0.365 53.256 54.000 -0.633 0.000 0.849 113 D CB 0.378 40.966 40.800 -0.352 0.000 1.052 113 D HN 0.630 nan 8.370 nan 0.000 0.515 114 Y N 4.619 124.510 120.300 -0.682 0.000 2.089 114 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 114 Y C 1.949 177.703 175.900 -0.243 0.000 1.139 114 Y CA 1.360 59.224 58.100 -0.393 0.000 1.123 114 Y CB 0.197 38.511 38.460 -0.244 0.000 0.980 114 Y HN 0.336 nan 8.280 nan 0.000 0.493 115 R N 0.176 120.637 120.500 -0.064 0.000 2.119 115 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 115 R C 2.491 178.677 176.300 -0.189 0.000 1.146 115 R CA 1.784 57.837 56.100 -0.078 0.000 0.962 115 R CB -1.449 28.822 30.300 -0.048 0.000 0.863 115 R HN 0.566 nan 8.270 nan 0.000 0.442 116 S N -1.206 114.360 115.700 -0.222 0.000 2.486 116 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 116 S C 1.840 176.306 174.600 -0.223 0.000 1.011 116 S CA 0.176 58.259 58.200 -0.195 0.000 0.921 116 S CB 0.222 63.323 63.200 -0.164 0.000 0.785 116 S HN 0.184 nan 8.310 nan 0.000 0.517 117 M N 2.268 121.678 119.600 -0.317 0.000 2.367 117 M HA 0.232 4.712 4.480 -0.000 0.000 0.256 117 M C 0.207 176.391 176.300 -0.192 0.000 1.091 117 M CA -0.285 54.864 55.300 -0.251 0.000 1.049 117 M CB 0.080 32.483 32.600 -0.329 0.000 1.406 117 M HN 0.388 nan 8.290 nan 0.000 0.498 118 N N 2.047 120.524 118.700 -0.373 0.000 2.345 118 N HA 0.035 4.774 4.740 -0.000 0.000 0.243 118 N C -0.845 174.558 175.510 -0.179 0.000 1.246 118 N CA 0.780 53.611 53.050 -0.366 0.000 0.863 118 N CB 0.823 38.733 38.487 -0.962 0.000 1.096 118 N HN 0.213 nan 8.380 nan 0.000 0.446 119 M N 0.502 120.059 119.600 -0.072 0.000 2.716 119 M HA 0.220 4.699 4.480 -0.000 0.000 0.307 119 M C 1.387 177.623 176.300 -0.107 0.000 1.223 119 M CA -0.849 54.412 55.300 -0.065 0.000 0.871 119 M CB 2.416 35.011 32.600 -0.009 0.000 1.739 119 M HN 0.610 nan 8.290 nan 0.000 0.475 120 K N 0.608 120.953 120.400 -0.091 0.000 2.076 120 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 120 K C 0.596 177.178 176.600 -0.030 0.000 1.051 120 K CA 1.020 57.251 56.287 -0.093 0.000 0.949 120 K CB 0.371 32.841 32.500 -0.051 0.000 0.726 120 K HN 0.603 nan 8.250 nan 0.000 0.443 121 Q N 1.210 121.013 119.800 0.005 0.000 2.286 121 Q HA 0.164 4.504 4.340 -0.000 0.000 0.257 121 Q C -0.974 175.067 176.000 0.067 0.000 0.941 121 Q CA -0.172 55.656 55.803 0.041 0.000 0.912 121 Q CB 0.910 29.666 28.738 0.030 0.000 1.192 121 Q HN 0.189 nan 8.270 nan 0.000 0.410 122 M N 1.873 121.523 119.600 0.083 0.000 2.404 122 M HA 0.174 4.654 4.480 -0.000 0.000 0.338 122 M C 1.144 177.480 176.300 0.060 0.000 1.150 122 M CA -0.487 54.855 55.300 0.071 0.000 1.016 122 M CB 1.901 34.529 32.600 0.047 0.000 1.672 122 M HN 0.757 nan 8.290 nan 0.000 0.448 123 S N 0.675 116.402 115.700 0.045 0.000 2.447 123 S HA 0.023 4.492 4.470 -0.000 0.000 0.233 123 S C 1.461 176.106 174.600 0.077 0.000 1.006 123 S CA 0.888 59.121 58.200 0.055 0.000 0.957 123 S CB -0.399 62.829 63.200 0.046 0.000 0.773 123 S HN 1.185 nan 8.310 nan 0.000 0.507 124 G N 1.320 110.167 108.800 0.079 0.000 2.212 124 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.266 124 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.266 124 G C 0.253 175.232 174.900 0.131 0.000 0.978 124 G CA 0.321 45.507 45.100 0.144 0.000 0.632 124 G HN 0.605 nan 8.290 nan 0.000 0.537 125 N N -0.030 118.724 118.700 0.090 0.000 2.290 125 N HA 0.311 5.051 4.740 -0.000 0.000 0.269 125 N C 2.332 177.897 175.510 0.091 0.000 1.295 125 N CA 0.642 53.745 53.050 0.088 0.000 0.932 125 N CB 0.754 39.286 38.487 0.074 0.000 1.128 125 N HN 0.608 nan 8.380 nan 0.000 0.532 126 V N -1.625 118.338 119.914 0.082 0.000 2.720 126 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 126 V C 2.019 178.199 176.094 0.144 0.000 1.082 126 V CA 2.154 64.505 62.300 0.086 0.000 1.101 126 V CB -1.653 30.191 31.823 0.034 0.000 0.693 126 V HN 0.773 nan 8.190 nan 0.000 0.479 127 T N -2.639 112.008 114.554 0.155 0.000 2.995 127 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 127 T C 1.773 176.613 174.700 0.233 0.000 1.091 127 T CA 1.538 63.824 62.100 0.310 0.000 1.128 127 T CB -0.881 68.071 68.868 0.140 0.000 0.891 127 T HN 0.515 nan 8.240 nan 0.000 0.492 128 T N 3.139 117.729 114.554 0.060 0.000 2.665 128 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 128 T C -0.502 174.067 174.700 -0.219 0.000 1.035 128 T CA 1.700 63.724 62.100 -0.126 0.000 1.151 128 T CB -1.440 67.283 68.868 -0.242 0.000 0.862 128 T HN 0.410 nan 8.240 nan 0.000 0.438 129 P HA 0.023 nan 4.420 nan 0.000 0.218 129 P C 1.340 178.615 177.300 -0.042 0.000 1.148 129 P CA 0.919 64.005 63.100 -0.023 0.000 0.822 129 P CB -0.183 31.569 31.700 0.086 0.000 0.784 130 I N -1.636 118.884 120.570 -0.083 0.000 2.406 130 I HA -0.124 4.045 4.170 -0.000 0.000 0.249 130 I C 1.964 178.020 176.117 -0.103 0.000 1.122 130 I CA 0.945 62.157 61.300 -0.146 0.000 1.431 130 I CB -0.522 37.215 38.000 -0.438 0.000 1.087 130 I HN -0.200 nan 8.210 nan 0.000 0.424 131 V N 1.276 121.139 119.914 -0.085 0.000 2.626 131 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 131 V C 2.636 178.450 176.094 -0.468 0.000 1.067 131 V CA 1.770 63.948 62.300 -0.204 0.000 1.081 131 V CB -0.984 30.750 31.823 -0.148 0.000 0.686 131 V HN 0.456 nan 8.190 nan 0.000 0.468 132 A N -0.103 122.521 122.820 -0.326 0.000 1.930 132 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 132 A C 2.097 179.449 177.584 -0.387 0.000 1.176 132 A CA 1.388 53.199 52.037 -0.376 0.000 0.632 132 A CB -0.437 18.332 19.000 -0.384 0.000 0.819 132 A HN 0.418 nan 8.150 nan 0.000 0.445 133 L N 0.226 121.392 121.223 -0.096 0.000 2.013 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 133 L C 2.701 179.518 176.870 -0.089 0.000 1.073 133 L CA 2.297 57.184 54.840 0.077 0.000 0.753 133 L CB -0.928 41.152 42.059 0.036 0.000 0.890 133 L HN 0.381 nan 8.230 nan 0.000 0.432 134 A N -0.993 121.701 122.820 -0.210 0.000 1.884 134 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 134 A C 2.165 179.623 177.584 -0.209 0.000 1.197 134 A CA 2.394 54.288 52.037 -0.239 0.000 0.637 134 A CB -1.389 17.640 19.000 0.048 0.000 0.827 134 A HN 0.764 nan 8.150 nan 0.000 0.450 135 H N -3.494 115.511 119.070 -0.108 0.000 2.421 135 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 135 H C 1.994 177.127 175.328 -0.325 0.000 1.087 135 H CA 1.455 57.340 56.048 -0.271 0.000 1.330 135 H CB -0.207 29.149 29.762 -0.675 0.000 1.388 135 H HN 0.719 nan 8.280 nan 0.000 0.526 136 Y N 1.735 121.983 120.300 -0.086 0.000 2.097 136 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 136 Y C 2.003 177.879 175.900 -0.040 0.000 1.152 136 Y CA 1.467 59.677 58.100 0.184 0.000 1.136 136 Y CB -0.509 38.221 38.460 0.451 0.000 0.975 136 Y HN 0.044 nan 8.280 nan 0.000 0.498 137 L N -1.779 119.175 121.223 -0.448 0.000 2.141 137 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 137 L C 1.639 178.087 176.870 -0.704 0.000 1.094 137 L CA 0.994 55.336 54.840 -0.831 0.000 0.763 137 L CB -0.441 40.775 42.059 -1.406 0.000 0.908 137 L HN 0.383 nan 8.230 nan 0.000 0.437 138 W N -1.635 119.497 121.300 -0.281 0.000 2.592 138 W HA 0.360 5.020 4.660 -0.000 0.000 0.306 138 W C 1.949 178.396 176.519 -0.120 0.000 0.991 138 W CA 0.343 57.477 57.345 -0.352 0.000 1.430 138 W CB -0.693 28.256 29.460 -0.852 0.000 1.017 138 W HN 0.040 nan 8.180 nan 0.000 0.557 139 G N 1.224 110.104 108.800 0.133 0.000 2.471 139 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 139 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 139 G C 0.610 175.555 174.900 0.075 0.000 1.125 139 G CA 0.908 46.103 45.100 0.158 0.000 0.775 139 G HN 0.275 nan 8.290 nan 0.000 0.548 140 N N -1.392 117.334 118.700 0.044 0.000 2.756 140 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 140 N C 1.227 176.771 175.510 0.057 0.000 1.062 140 N CA 1.118 54.192 53.050 0.040 0.000 0.696 140 N CB -1.207 37.307 38.487 0.046 0.000 0.946 140 N HN 0.836 nan 8.380 nan 0.000 0.548 141 G N -1.964 106.893 108.800 0.095 0.000 2.186 141 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.266 141 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.266 141 G C 0.457 175.445 174.900 0.147 0.000 0.982 141 G CA 0.809 46.010 45.100 0.167 0.000 0.670 141 G HN 1.131 nan 8.290 nan 0.000 0.533 142 A N -0.361 122.501 122.820 0.070 0.000 2.466 142 A HA 0.539 4.859 4.320 -0.000 0.000 0.238 142 A C 0.561 178.181 177.584 0.060 0.000 1.074 142 A CA 0.748 52.804 52.037 0.032 0.000 0.774 142 A CB 0.269 19.253 19.000 -0.026 0.000 1.015 142 A HN 0.712 nan 8.150 nan 0.000 0.498 143 E N 0.440 120.674 120.200 0.056 0.000 2.338 143 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 143 E C -0.127 176.502 176.600 0.048 0.000 1.029 143 E CA -0.329 56.130 56.400 0.098 0.000 0.872 143 E CB 0.438 30.178 29.700 0.067 0.000 1.015 143 E HN 0.541 nan 8.360 nan 0.000 0.417 144 R N 1.826 122.411 120.500 0.142 0.000 2.902 144 R HA 0.577 4.917 4.340 -0.000 0.000 0.258 144 R C -0.906 175.474 176.300 0.133 0.000 1.071 144 R CA -0.886 55.267 56.100 0.088 0.000 1.024 144 R CB 1.700 32.098 30.300 0.163 0.000 1.184 144 R HN 0.498 nan 8.270 nan 0.000 0.492 145 S N -0.578 115.190 115.700 0.113 0.000 2.579 145 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 145 S C -1.788 172.895 174.600 0.139 0.000 1.141 145 S CA -0.650 57.627 58.200 0.128 0.000 0.843 145 S CB 1.639 64.891 63.200 0.087 0.000 1.122 145 S HN 0.292 nan 8.310 nan 0.000 0.468 146 V N 4.251 124.260 119.914 0.158 0.000 2.817 146 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 146 V C -0.985 175.192 176.094 0.140 0.000 1.151 146 V CA -0.792 61.603 62.300 0.158 0.000 0.929 146 V CB 1.917 33.879 31.823 0.232 0.000 1.030 146 V HN 0.988 nan 8.190 nan 0.000 0.427 147 N N 4.921 123.688 118.700 0.113 0.000 2.520 147 N HA 0.175 4.915 4.740 -0.000 0.000 0.273 147 N C 1.106 176.678 175.510 0.104 0.000 1.155 147 N CA 0.039 53.149 53.050 0.099 0.000 0.967 147 N CB 1.581 40.116 38.487 0.079 0.000 1.092 147 N HN 0.894 nan 8.380 nan 0.000 0.457 148 I N 3.237 123.866 120.570 0.097 0.000 2.423 148 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 148 I C 1.885 178.056 176.117 0.090 0.000 1.151 148 I CA 1.114 62.469 61.300 0.092 0.000 1.421 148 I CB 0.005 38.057 38.000 0.086 0.000 1.079 148 I HN 0.687 nan 8.210 nan 0.000 0.431 149 A N 0.256 123.128 122.820 0.086 0.000 2.121 149 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 149 A C 1.662 179.299 177.584 0.089 0.000 1.154 149 A CA 1.369 53.456 52.037 0.083 0.000 0.679 149 A CB -0.429 18.616 19.000 0.075 0.000 0.795 149 A HN 0.496 nan 8.150 nan 0.000 0.458 150 N N -0.298 118.460 118.700 0.097 0.000 2.280 150 N HA 0.087 4.827 4.740 -0.000 0.000 0.192 150 N C 1.159 176.743 175.510 0.125 0.000 1.109 150 N CA 0.724 53.837 53.050 0.104 0.000 0.855 150 N CB 0.123 38.671 38.487 0.102 0.000 0.974 150 N HN 0.783 nan 8.380 nan 0.000 0.482 151 I N -2.954 117.691 120.570 0.126 0.000 3.812 151 I HA 0.370 4.540 4.170 -0.000 0.000 0.320 151 I C 0.726 176.916 176.117 0.122 0.000 1.276 151 I CA -0.203 61.176 61.300 0.131 0.000 1.164 151 I CB -0.360 37.700 38.000 0.100 0.000 1.009 151 I HN -0.095 nan 8.210 nan 0.000 0.431 152 G N 2.794 111.672 108.800 0.130 0.000 2.371 152 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.299 152 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.299 152 G C -0.030 175.005 174.900 0.226 0.000 1.014 152 G CA 0.120 45.311 45.100 0.152 0.000 1.097 152 G HN 0.489 nan 8.290 nan 0.000 0.512 153 L N -0.636 120.709 121.223 0.204 0.000 2.461 153 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 153 L C 0.849 177.848 176.870 0.215 0.000 1.197 153 L CA 0.314 55.312 54.840 0.262 0.000 0.836 153 L CB 1.033 43.169 42.059 0.129 0.000 1.105 153 L HN 0.306 nan 8.230 nan 0.000 0.477 154 K N 3.579 124.091 120.400 0.187 0.000 2.601 154 K HA 0.442 4.762 4.320 -0.000 0.000 0.249 154 K C -1.394 175.118 176.600 -0.147 0.000 0.966 154 K CA -0.598 55.634 56.287 -0.092 0.000 0.827 154 K CB 1.221 33.527 32.500 -0.323 0.000 1.178 154 K HN 0.312 nan 8.250 nan 0.000 0.437 155 I N 2.573 123.102 120.570 -0.069 0.000 2.359 155 I HA 0.243 4.413 4.170 -0.000 0.000 0.294 155 I C -0.100 176.014 176.117 -0.005 0.000 0.987 155 I CA -0.589 60.692 61.300 -0.032 0.000 1.225 155 I CB 1.692 39.688 38.000 -0.008 0.000 1.366 155 I HN 0.502 nan 8.210 nan 0.000 0.466 156 S N 8.451 124.158 115.700 0.011 0.000 2.488 156 S HA 0.289 4.759 4.470 -0.000 0.000 0.310 156 S C -1.673 172.899 174.600 -0.045 0.000 1.093 156 S CA -1.008 57.205 58.200 0.020 0.000 1.129 156 S CB 1.034 64.249 63.200 0.025 0.000 0.989 156 S HN 0.431 nan 8.310 nan 0.000 0.479 157 P HA -0.061 nan 4.420 nan 0.000 0.223 157 P C 1.112 178.216 177.300 -0.326 0.000 1.144 157 P CA 0.622 63.568 63.100 -0.256 0.000 0.783 157 P CB 0.104 31.688 31.700 -0.193 0.000 0.771 158 M N -1.105 118.401 119.600 -0.158 0.000 2.618 158 M HA 0.019 4.499 4.480 -0.000 0.000 0.240 158 M C 1.149 177.375 176.300 -0.125 0.000 1.123 158 M CA 1.341 56.548 55.300 -0.154 0.000 1.060 158 M CB -0.430 32.179 32.600 0.016 0.000 1.535 158 M HN -0.274 nan 8.290 nan 0.000 0.507 159 K N -0.611 119.715 120.400 -0.122 0.000 2.374 159 K HA 0.268 4.588 4.320 -0.000 0.000 0.196 159 K C 0.294 176.803 176.600 -0.152 0.000 1.023 159 K CA 0.080 56.316 56.287 -0.085 0.000 1.103 159 K CB 0.620 33.121 32.500 0.001 0.000 0.848 159 K HN 0.351 nan 8.250 nan 0.000 0.528 160 I N -0.636 119.756 120.570 -0.297 0.000 4.701 160 I HA 0.068 4.238 4.170 -0.000 0.000 0.198 160 I C 1.164 177.106 176.117 -0.290 0.000 1.312 160 I CA -0.471 60.584 61.300 -0.409 0.000 1.480 160 I CB 0.127 37.667 38.000 -0.766 0.000 1.461 160 I HN -0.132 nan 8.210 nan 0.000 0.513 161 N N -0.423 118.088 118.700 -0.316 0.000 2.254 161 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 161 N C 1.231 176.575 175.510 -0.276 0.000 1.107 161 N CA 0.348 53.256 53.050 -0.237 0.000 0.869 161 N CB 0.263 38.639 38.487 -0.185 0.000 0.983 161 N HN 0.382 nan 8.380 nan 0.000 0.487 162 Q N -0.051 119.526 119.800 -0.371 0.000 2.435 162 Q HA 0.029 4.369 4.340 -0.000 0.000 0.207 162 Q C 1.742 177.497 176.000 -0.409 0.000 0.956 162 Q CA 0.359 55.914 55.803 -0.414 0.000 0.917 162 Q CB 0.191 28.588 28.738 -0.569 0.000 0.997 162 Q HN 0.491 nan 8.270 nan 0.000 0.497 163 I N 1.371 121.735 120.570 -0.343 0.000 2.423 163 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 163 I C 0.731 176.714 176.117 -0.223 0.000 1.151 163 I CA 0.972 62.108 61.300 -0.273 0.000 1.421 163 I CB 0.204 38.089 38.000 -0.190 0.000 1.079 163 I HN -0.043 nan 8.210 nan 0.000 0.431 164 K N 1.503 121.772 120.400 -0.218 0.000 2.699 164 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 164 K C 0.698 177.169 176.600 -0.216 0.000 1.008 164 K CA 0.595 56.768 56.287 -0.190 0.000 1.100 164 K CB -1.123 31.269 32.500 -0.180 0.000 0.878 164 K HN 0.614 nan 8.250 nan 0.000 0.496 165 D N -0.461 119.798 120.400 -0.234 0.000 2.339 165 D HA -0.089 4.550 4.640 -0.000 0.000 0.217 165 D C 1.387 177.616 176.300 -0.118 0.000 1.050 165 D CA -0.043 53.839 54.000 -0.197 0.000 0.856 165 D CB -0.383 40.257 40.800 -0.266 0.000 0.922 165 D HN 0.402 nan 8.370 nan 0.000 0.518 166 I N -2.435 118.068 120.570 -0.112 0.000 3.334 166 I HA 0.088 4.258 4.170 -0.000 0.000 0.282 166 I C 1.868 177.953 176.117 -0.053 0.000 1.313 166 I CA 0.137 61.401 61.300 -0.060 0.000 1.396 166 I CB -0.307 37.661 38.000 -0.053 0.000 1.054 166 I HN -0.093 nan 8.210 nan 0.000 0.495 167 I N 1.299 121.822 120.570 -0.079 0.000 2.700 167 I HA -0.269 3.901 4.170 -0.000 0.000 0.261 167 I C 1.899 177.991 176.117 -0.041 0.000 1.219 167 I CA 1.365 62.621 61.300 -0.074 0.000 1.463 167 I CB -0.109 37.819 38.000 -0.119 0.000 1.092 167 I HN 0.533 nan 8.210 nan 0.000 0.452 168 K N -0.829 119.559 120.400 -0.021 0.000 3.615 168 K HA -0.285 4.035 4.320 -0.000 0.000 0.264 168 K C 1.564 178.190 176.600 0.044 0.000 1.090 168 K CA 0.917 57.213 56.287 0.016 0.000 1.058 168 K CB -1.798 30.709 32.500 0.012 0.000 1.304 168 K HN 0.488 nan 8.250 nan 0.000 0.513 169 S N 0.198 115.919 115.700 0.035 0.000 2.393 169 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 169 S C 1.389 176.095 174.600 0.178 0.000 1.061 169 S CA 1.337 59.596 58.200 0.099 0.000 1.129 169 S CB -1.448 61.795 63.200 0.072 0.000 1.011 169 S HN 0.730 nan 8.310 nan 0.000 0.436 170 G N 2.888 111.828 108.800 0.233 0.000 2.268 170 G HA2 0.347 4.307 3.960 -0.000 0.000 0.257 170 G HA3 0.347 4.307 3.960 -0.000 0.000 0.257 170 G C 0.257 175.229 174.900 0.120 0.000 0.827 170 G CA 0.132 45.360 45.100 0.213 0.000 0.960 170 G HN 1.081 nan 8.290 nan 0.000 0.353 171 V N 3.353 123.312 119.914 0.076 0.000 3.546 171 V HA 0.544 4.664 4.120 -0.000 0.000 0.296 171 V C 1.391 177.500 176.094 0.025 0.000 1.082 171 V CA 0.140 62.452 62.300 0.021 0.000 1.086 171 V CB 0.257 32.061 31.823 -0.031 0.000 1.174 171 V HN 1.185 nan 8.190 nan 0.000 0.464 172 V N 0.390 120.119 119.914 -0.309 0.000 3.214 172 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 172 V C 1.494 177.261 176.094 -0.544 0.000 1.078 172 V CA 0.422 62.435 62.300 -0.478 0.000 1.077 172 V CB 0.142 31.650 31.823 -0.526 0.000 1.121 172 V HN 2.653 nan 8.190 nan 0.000 0.468 173 G N 0.954 109.579 108.800 -0.292 0.000 2.659 173 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.212 173 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.212 173 G C 0.316 175.082 174.900 -0.224 0.000 1.226 173 G CA 0.214 45.190 45.100 -0.206 0.000 0.739 173 G HN 1.346 nan 8.290 nan 0.000 0.528 174 T N 1.087 115.393 114.554 -0.414 0.000 3.335 174 T HA 0.573 4.922 4.350 -0.000 0.000 0.321 174 T C -1.724 172.699 174.700 -0.461 0.000 0.960 174 T CA -0.328 61.603 62.100 -0.282 0.000 1.034 174 T CB 1.239 70.017 68.868 -0.150 0.000 1.040 174 T HN 0.428 nan 8.240 nan 0.000 0.454 175 F N 4.349 124.323 119.950 0.040 0.000 2.536 175 F HA 0.491 5.018 4.527 -0.000 0.000 0.322 175 F C -2.315 173.512 175.800 0.046 0.000 1.144 175 F CA -2.770 55.246 58.000 0.028 0.000 0.924 175 F CB 1.957 40.961 39.000 0.006 0.000 1.181 175 F HN 0.196 nan 8.300 nan 0.000 0.438 176 P HA 0.185 nan 4.420 nan 0.000 0.276 176 P C -0.671 176.711 177.300 0.137 0.000 1.243 176 P CA -0.006 63.187 63.100 0.155 0.000 0.768 176 P CB 1.592 33.359 31.700 0.111 0.000 0.856 177 V N 3.412 123.420 119.914 0.158 0.000 2.459 177 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 177 V C 0.303 176.457 176.094 0.100 0.000 1.029 177 V CA -0.033 62.328 62.300 0.102 0.000 0.874 177 V CB 1.616 33.496 31.823 0.096 0.000 0.985 177 V HN 0.656 nan 8.190 nan 0.000 0.438 178 S N 3.325 119.050 115.700 0.042 0.000 2.511 178 S HA 0.566 5.035 4.470 -0.000 0.000 0.233 178 S C -0.753 173.857 174.600 0.017 0.000 1.104 178 S CA -0.238 57.993 58.200 0.051 0.000 1.129 178 S CB 0.937 64.168 63.200 0.052 0.000 1.159 178 S HN 0.973 nan 8.310 nan 0.000 0.451 179 T N 2.866 117.435 114.554 0.025 0.000 2.853 179 T HA 0.566 4.916 4.350 -0.000 0.000 0.311 179 T C -1.645 173.087 174.700 0.053 0.000 1.307 179 T CA -0.752 61.349 62.100 0.002 0.000 1.019 179 T CB 1.315 70.160 68.868 -0.037 0.000 1.264 179 T HN 0.732 nan 8.240 nan 0.000 0.497 180 K N 2.615 122.986 120.400 -0.047 0.000 2.110 180 K HA 0.786 5.105 4.320 -0.000 0.000 0.263 180 K C -0.916 175.761 176.600 0.128 0.000 0.975 180 K CA -0.723 55.498 56.287 -0.109 0.000 0.895 180 K CB 1.030 33.170 32.500 -0.600 0.000 1.060 180 K HN 0.566 nan 8.250 nan 0.000 0.448 181 F N -1.921 117.978 119.950 -0.085 0.000 2.654 181 F HA 0.391 4.918 4.527 -0.000 0.000 0.308 181 F C -1.037 174.791 175.800 0.048 0.000 1.108 181 F CA -1.136 56.850 58.000 -0.024 0.000 0.957 181 F CB 1.546 40.533 39.000 -0.022 0.000 1.309 181 F HN 0.549 nan 8.300 nan 0.000 0.446 182 T N -0.706 113.904 114.554 0.094 0.000 2.729 182 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 182 T C -1.035 173.752 174.700 0.146 0.000 0.928 182 T CA -0.239 61.890 62.100 0.049 0.000 1.045 182 T CB 0.274 69.180 68.868 0.063 0.000 0.902 182 T HN 0.890 nan 8.240 nan 0.000 0.500 183 H N 2.866 121.909 119.070 -0.045 0.000 2.541 183 H HA 0.564 5.120 4.556 -0.000 0.000 0.316 183 H C -0.224 175.132 175.328 0.046 0.000 1.043 183 H CA -0.569 55.517 56.048 0.063 0.000 1.232 183 H CB 0.771 30.540 29.762 0.011 0.000 1.406 183 H HN 0.919 nan 8.280 nan 0.000 0.469 184 A N 4.356 126.999 122.820 -0.295 0.000 2.671 184 A HA 0.148 4.468 4.320 -0.000 0.000 0.306 184 A C 1.565 178.932 177.584 -0.363 0.000 1.473 184 A CA 0.089 51.978 52.037 -0.247 0.000 1.155 184 A CB -0.836 18.096 19.000 -0.113 0.000 1.123 184 A HN 0.981 nan 8.150 nan 0.000 0.545 185 T N -0.086 114.248 114.554 -0.367 0.000 2.833 185 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 185 T C 1.734 176.119 174.700 -0.526 0.000 1.054 185 T CA 1.606 63.440 62.100 -0.444 0.000 1.135 185 T CB -0.338 68.351 68.868 -0.299 0.000 0.869 185 T HN 0.655 nan 8.240 nan 0.000 0.466 186 G N 0.878 109.497 108.800 -0.302 0.000 2.559 186 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 186 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 186 G C 1.149 175.951 174.900 -0.163 0.000 1.126 186 G CA 0.539 45.507 45.100 -0.220 0.000 0.778 186 G HN 0.437 nan 8.290 nan 0.000 0.543 187 D N -0.836 119.489 120.400 -0.125 0.000 2.219 187 D HA -0.037 4.602 4.640 -0.000 0.000 0.205 187 D C 1.597 177.962 176.300 0.108 0.000 0.970 187 D CA 1.093 55.109 54.000 0.026 0.000 0.851 187 D CB 0.059 40.934 40.800 0.126 0.000 0.943 187 D HN 0.709 nan 8.370 nan 0.000 0.488 188 Y N -3.528 116.757 120.300 -0.025 0.000 2.532 188 Y HA 0.320 4.870 4.550 -0.000 0.000 0.282 188 Y C -0.211 175.699 175.900 0.018 0.000 1.013 188 Y CA -0.776 57.328 58.100 0.006 0.000 1.159 188 Y CB -0.024 38.452 38.460 0.026 0.000 1.393 188 Y HN -0.280 nan 8.280 nan 0.000 0.580 189 N N 1.704 120.017 118.700 -0.645 0.000 2.518 189 N HA 0.187 4.927 4.740 -0.000 0.000 0.254 189 N C 0.335 175.710 175.510 -0.226 0.000 0.979 189 N CA -0.093 52.736 53.050 -0.369 0.000 0.930 189 N CB 2.225 40.440 38.487 -0.455 0.000 1.152 189 N HN 0.222 nan 8.380 nan 0.000 0.505 190 V N 5.268 125.123 119.914 -0.098 0.000 2.626 190 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 190 V C 1.862 177.942 176.094 -0.024 0.000 1.067 190 V CA 1.120 63.386 62.300 -0.058 0.000 1.081 190 V CB -0.345 31.465 31.823 -0.021 0.000 0.686 190 V HN 0.584 nan 8.190 nan 0.000 0.468 191 I N 0.115 120.688 120.570 0.005 0.000 2.094 191 I HA -0.152 4.018 4.170 -0.000 0.000 0.234 191 I C 2.561 178.749 176.117 0.119 0.000 1.063 191 I CA 2.288 63.644 61.300 0.093 0.000 1.328 191 I CB -1.924 36.147 38.000 0.118 0.000 1.058 191 I HN 0.269 nan 8.210 nan 0.000 0.400 192 T N 1.115 115.668 114.554 -0.001 0.000 2.720 192 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 192 T C 1.945 176.429 174.700 -0.360 0.000 1.037 192 T CA 1.499 63.465 62.100 -0.223 0.000 1.144 192 T CB -0.878 67.868 68.868 -0.203 0.000 0.864 192 T HN 0.568 nan 8.240 nan 0.000 0.444 193 G N 1.272 109.924 108.800 -0.247 0.000 2.503 193 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.221 193 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.221 193 G C 1.789 176.607 174.900 -0.136 0.000 1.131 193 G CA 1.121 46.095 45.100 -0.210 0.000 0.756 193 G HN 0.615 nan 8.290 nan 0.000 0.572 194 A N 0.385 123.174 122.820 -0.052 0.000 1.877 194 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 194 A C 2.215 179.870 177.584 0.118 0.000 1.186 194 A CA 1.907 53.962 52.037 0.029 0.000 0.620 194 A CB -0.521 18.541 19.000 0.103 0.000 0.822 194 A HN 0.875 nan 8.150 nan 0.000 0.443 195 Y N -3.788 116.589 120.300 0.128 0.000 2.483 195 Y HA 0.547 5.097 4.550 -0.000 0.000 0.258 195 Y C 1.440 177.485 175.900 0.241 0.000 1.083 195 Y CA -0.048 58.257 58.100 0.342 0.000 1.283 195 Y CB 0.110 38.840 38.460 0.450 0.000 1.178 195 Y HN 0.050 nan 8.280 nan 0.000 0.515 196 L N -0.077 120.841 121.223 -0.509 0.000 2.500 196 L HA 0.423 4.763 4.340 -0.000 0.000 0.219 196 L C 1.885 178.575 176.870 -0.300 0.000 1.057 196 L CA 0.541 55.124 54.840 -0.427 0.000 0.854 196 L CB -0.104 41.570 42.059 -0.642 0.000 1.078 196 L HN 0.538 nan 8.230 nan 0.000 0.480 197 G N 1.375 110.016 108.800 -0.265 0.000 2.634 197 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.318 197 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.318 197 G C 0.121 174.903 174.900 -0.197 0.000 1.207 197 G CA 0.240 45.227 45.100 -0.189 0.000 0.987 197 G HN 0.360 nan 8.290 nan 0.000 0.547 198 N N 2.069 120.685 118.700 -0.140 0.000 2.444 198 N HA 0.526 5.266 4.740 -0.000 0.000 0.271 198 N C 0.403 175.839 175.510 -0.124 0.000 1.069 198 N CA 0.507 53.493 53.050 -0.106 0.000 0.965 198 N CB 0.874 39.335 38.487 -0.043 0.000 1.092 198 N HN 0.840 nan 8.380 nan 0.000 0.476 199 I N -2.007 118.478 120.570 -0.141 0.000 2.693 199 I HA 0.533 4.703 4.170 -0.000 0.000 0.303 199 I C -0.293 175.848 176.117 0.039 0.000 1.025 199 I CA -0.827 60.367 61.300 -0.177 0.000 1.086 199 I CB 2.008 39.733 38.000 -0.459 0.000 1.268 199 I HN 0.050 nan 8.210 nan 0.000 0.440 200 T N 5.991 120.686 114.554 0.235 0.000 2.733 200 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 200 T C -0.095 174.633 174.700 0.045 0.000 0.956 200 T CA -0.321 61.847 62.100 0.113 0.000 0.987 200 T CB 0.540 69.548 68.868 0.234 0.000 0.920 200 T HN 0.341 nan 8.240 nan 0.000 0.470 201 L N 2.723 123.751 121.223 -0.325 0.000 2.334 201 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 201 L C 0.069 176.792 176.870 -0.245 0.000 1.018 201 L CA -1.217 53.401 54.840 -0.370 0.000 0.811 201 L CB 1.651 43.270 42.059 -0.732 0.000 1.271 201 L HN 0.353 nan 8.230 nan 0.000 0.443 202 K N 0.648 121.057 120.400 0.016 0.000 2.221 202 K HA 0.547 4.866 4.320 -0.000 0.000 0.258 202 K C -0.931 175.802 176.600 0.222 0.000 0.944 202 K CA -0.252 56.108 56.287 0.122 0.000 0.823 202 K CB 1.934 34.543 32.500 0.181 0.000 1.113 202 K HN 0.500 nan 8.250 nan 0.000 0.431 203 T N 2.823 117.540 114.554 0.271 0.000 2.912 203 T HA 0.560 4.910 4.350 -0.000 0.000 0.299 203 T C -1.640 173.187 174.700 0.211 0.000 1.052 203 T CA -0.569 61.695 62.100 0.274 0.000 0.996 203 T CB 0.862 69.937 68.868 0.345 0.000 1.070 203 T HN 0.648 nan 8.240 nan 0.000 0.465 204 E N 1.180 121.512 120.200 0.220 0.000 2.275 204 E HA 0.711 5.060 4.350 -0.000 0.000 0.270 204 E C -0.183 176.538 176.600 0.200 0.000 0.882 204 E CA -0.596 55.917 56.400 0.189 0.000 0.758 204 E CB 2.144 31.921 29.700 0.127 0.000 1.195 204 E HN 0.973 nan 8.360 nan 0.000 0.419 205 G N 0.690 109.623 108.800 0.220 0.000 2.325 205 G HA2 0.348 4.308 3.960 -0.000 0.000 0.295 205 G HA3 0.348 4.308 3.960 -0.000 0.000 0.295 205 G C -1.259 173.746 174.900 0.175 0.000 1.274 205 G CA -0.691 44.467 45.100 0.095 0.000 0.857 205 G HN 0.319 nan 8.290 nan 0.000 0.499 206 T N 0.816 115.402 114.554 0.053 0.000 2.779 206 T HA 0.528 4.877 4.350 -0.000 0.000 0.280 206 T C -0.724 174.115 174.700 0.232 0.000 0.987 206 T CA -0.259 61.918 62.100 0.128 0.000 0.966 206 T CB 1.529 70.424 68.868 0.045 0.000 0.933 206 T HN 0.681 nan 8.240 nan 0.000 0.442 207 L N 4.090 125.503 121.223 0.317 0.000 2.264 207 L HA 0.550 4.889 4.340 -0.000 0.000 0.289 207 L C -0.281 176.709 176.870 0.200 0.000 1.044 207 L CA 0.227 55.264 54.840 0.328 0.000 0.807 207 L CB 0.773 42.986 42.059 0.257 0.000 1.192 207 L HN 0.581 nan 8.230 nan 0.000 0.425 208 T N 7.060 121.725 114.554 0.185 0.000 2.842 208 T HA 0.556 4.906 4.350 -0.000 0.000 0.308 208 T C -0.013 174.792 174.700 0.176 0.000 1.041 208 T CA -0.129 62.029 62.100 0.096 0.000 0.964 208 T CB 0.146 69.051 68.868 0.062 0.000 0.972 208 T HN 0.442 nan 8.240 nan 0.000 0.460 209 I N 2.768 123.425 120.570 0.145 0.000 2.437 209 I HA 0.466 4.635 4.170 -0.000 0.000 0.298 209 I C 0.868 177.051 176.117 0.110 0.000 0.984 209 I CA -0.781 60.645 61.300 0.209 0.000 1.214 209 I CB 1.581 39.730 38.000 0.248 0.000 1.365 209 I HN 0.561 nan 8.210 nan 0.000 0.469 210 S N 3.817 119.585 115.700 0.114 0.000 2.687 210 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 210 S C 1.022 175.661 174.600 0.066 0.000 1.170 210 S CA -0.250 57.987 58.200 0.062 0.000 1.008 210 S CB 1.794 65.019 63.200 0.041 0.000 1.026 210 S HN 0.738 nan 8.310 nan 0.000 0.541 211 A N 1.662 124.508 122.820 0.043 0.000 1.940 211 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 211 A C 1.718 179.329 177.584 0.044 0.000 1.176 211 A CA 1.872 53.934 52.037 0.042 0.000 0.631 211 A CB -1.288 17.729 19.000 0.027 0.000 0.814 211 A HN 0.983 nan 8.150 nan 0.000 0.446 212 N N -0.658 118.064 118.700 0.037 0.000 2.416 212 N HA 0.263 5.003 4.740 -0.000 0.000 0.215 212 N C 0.959 176.495 175.510 0.042 0.000 1.208 212 N CA 1.047 54.115 53.050 0.031 0.000 0.834 212 N CB -0.513 37.983 38.487 0.015 0.000 1.072 212 N HN 0.760 nan 8.380 nan 0.000 0.472 213 G N -0.295 108.549 108.800 0.073 0.000 2.304 213 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 213 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 213 G C 0.155 175.143 174.900 0.147 0.000 1.014 213 G CA 0.519 45.686 45.100 0.112 0.000 0.619 213 G HN 0.921 nan 8.290 nan 0.000 0.525 214 S N 1.442 117.178 115.700 0.059 0.000 2.531 214 S HA 0.553 5.023 4.470 -0.000 0.000 0.279 214 S C 0.229 174.869 174.600 0.067 0.000 1.305 214 S CA 0.271 58.449 58.200 -0.037 0.000 1.058 214 S CB 0.481 63.632 63.200 -0.081 0.000 0.899 214 S HN 1.213 nan 8.310 nan 0.000 0.493 215 W N 0.609 121.925 121.300 0.027 0.000 2.882 215 W HA 0.666 5.326 4.660 -0.000 0.000 0.345 215 W C -1.601 174.943 176.519 0.043 0.000 1.125 215 W CA -1.068 56.301 57.345 0.040 0.000 1.167 215 W CB 1.046 30.539 29.460 0.055 0.000 1.431 215 W HN 0.477 nan 8.180 nan 0.000 0.543 216 T N 2.310 117.124 114.554 0.432 0.000 2.879 216 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 216 T C -1.658 173.304 174.700 0.436 0.000 0.993 216 T CA -0.319 61.987 62.100 0.343 0.000 0.975 216 T CB 1.534 70.481 68.868 0.133 0.000 0.981 216 T HN 0.324 nan 8.240 nan 0.000 0.439 217 Y N 3.268 123.758 120.300 0.317 0.000 2.320 217 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 217 Y C -0.248 175.709 175.900 0.094 0.000 1.055 217 Y CA -1.248 56.948 58.100 0.160 0.000 1.143 217 Y CB 0.952 39.472 38.460 0.101 0.000 1.193 217 Y HN 0.599 nan 8.280 nan 0.000 0.477 218 N N 3.354 121.685 118.700 -0.615 0.000 2.442 218 N HA 0.711 5.451 4.740 -0.000 0.000 0.274 218 N C -0.902 174.147 175.510 -0.768 0.000 1.002 218 N CA -0.092 52.675 53.050 -0.471 0.000 0.910 218 N CB 1.561 39.975 38.487 -0.122 0.000 1.244 218 N HN 0.927 nan 8.380 nan 0.000 0.492 219 G N 0.146 108.598 108.800 -0.580 0.000 2.559 219 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 219 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 219 G C -1.416 173.523 174.900 0.064 0.000 1.424 219 G CA -0.569 44.370 45.100 -0.269 0.000 0.786 219 G HN 0.506 nan 8.290 nan 0.000 0.485 220 V N -1.959 118.043 119.914 0.147 0.000 2.612 220 V HA 0.894 5.013 4.120 -0.000 0.000 0.301 220 V C -0.317 175.881 176.094 0.173 0.000 1.046 220 V CA -0.978 61.424 62.300 0.170 0.000 0.946 220 V CB 1.426 33.336 31.823 0.145 0.000 1.003 220 V HN 0.707 nan 8.190 nan 0.000 0.459 221 V N 5.158 125.165 119.914 0.156 0.000 2.656 221 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 221 V C 0.024 176.192 176.094 0.124 0.000 1.051 221 V CA -0.555 61.843 62.300 0.163 0.000 0.893 221 V CB 1.827 33.749 31.823 0.165 0.000 0.999 221 V HN 1.257 nan 8.190 nan 0.000 0.426 222 R N 1.940 122.512 120.500 0.120 0.000 2.781 222 R HA 0.699 5.039 4.340 -0.000 0.000 0.269 222 R C -0.864 175.501 176.300 0.109 0.000 1.025 222 R CA -0.636 55.528 56.100 0.107 0.000 0.914 222 R CB 1.739 32.104 30.300 0.108 0.000 1.236 222 R HN 0.491 nan 8.270 nan 0.000 0.465 223 S N 0.245 116.017 115.700 0.121 0.000 2.528 223 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 223 S C 0.087 174.792 174.600 0.176 0.000 1.297 223 S CA -0.612 57.684 58.200 0.160 0.000 1.052 223 S CB 0.281 63.603 63.200 0.203 0.000 0.917 223 S HN 0.617 nan 8.310 nan 0.000 0.492 224 Y N 3.685 124.015 120.300 0.049 0.000 2.231 224 Y HA 0.091 4.640 4.550 -0.000 0.000 0.294 224 Y C 0.443 176.333 175.900 -0.016 0.000 1.120 224 Y CA 0.570 58.681 58.100 0.017 0.000 1.141 224 Y CB 0.204 38.666 38.460 0.002 0.000 1.022 224 Y HN 0.539 nan 8.280 nan 0.000 0.523 225 D N 0.854 121.190 120.400 -0.106 0.000 2.345 225 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 225 D C 0.373 176.500 176.300 -0.288 0.000 1.108 225 D CA 0.140 53.940 54.000 -0.333 0.000 0.894 225 D CB 0.985 41.467 40.800 -0.530 0.000 1.203 225 D HN 0.323 nan 8.370 nan 0.000 0.430 226 D N 0.399 120.638 120.400 -0.268 0.000 2.194 226 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 226 D C 0.709 176.945 176.300 -0.107 0.000 0.964 226 D CA 1.040 54.954 54.000 -0.143 0.000 0.846 226 D CB 0.591 41.322 40.800 -0.116 0.000 0.962 226 D HN 0.384 nan 8.370 nan 0.000 0.490 227 K N -0.425 119.842 120.400 -0.221 0.000 2.522 227 K HA 0.367 4.686 4.320 -0.000 0.000 0.275 227 K C -1.590 174.807 176.600 -0.338 0.000 1.006 227 K CA -0.765 55.451 56.287 -0.118 0.000 0.890 227 K CB 1.249 33.749 32.500 0.000 0.000 1.475 227 K HN -0.165 nan 8.250 nan 0.000 0.441 228 Y N -0.131 120.187 120.300 0.029 0.000 2.536 228 Y HA 0.279 4.828 4.550 -0.000 0.000 0.347 228 Y C -0.590 175.312 175.900 0.003 0.000 1.000 228 Y CA -0.799 57.309 58.100 0.013 0.000 1.051 228 Y CB 1.934 40.405 38.460 0.017 0.000 1.259 228 Y HN 0.477 nan 8.280 nan 0.000 0.468 229 D N 2.048 122.520 120.400 0.120 0.000 2.317 229 D HA 0.073 4.712 4.640 -0.000 0.000 0.252 229 D C -1.012 175.295 176.300 0.012 0.000 1.174 229 D CA 0.091 54.109 54.000 0.030 0.000 0.866 229 D CB 0.509 41.302 40.800 -0.012 0.000 1.127 229 D HN 0.323 nan 8.370 nan 0.000 0.467 230 F N 4.481 124.293 119.950 -0.230 0.000 2.377 230 F HA 0.208 4.735 4.527 -0.000 0.000 0.360 230 F C -0.142 175.543 175.800 -0.191 0.000 1.147 230 F CA -0.567 57.285 58.000 -0.246 0.000 1.170 230 F CB -0.164 38.480 39.000 -0.593 0.000 1.339 230 F HN 0.272 nan 8.300 nan 0.000 0.552 231 N N 3.199 121.525 118.700 -0.622 0.000 3.020 231 N HA 0.425 5.164 4.740 -0.000 0.000 0.248 231 N C 0.012 174.872 175.510 -1.083 0.000 1.480 231 N CA -0.332 52.340 53.050 -0.629 0.000 0.874 231 N CB 0.762 39.090 38.487 -0.266 0.000 1.433 231 N HN 0.254 nan 8.380 nan 0.000 0.530 232 A N 0.297 122.659 122.820 -0.763 0.000 1.948 232 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 232 A C 1.865 179.156 177.584 -0.488 0.000 1.177 232 A CA 2.668 54.314 52.037 -0.652 0.000 0.636 232 A CB -1.460 17.373 19.000 -0.278 0.000 0.815 232 A HN 0.973 nan 8.150 nan 0.000 0.449 233 S N -0.693 114.796 115.700 -0.351 0.000 2.481 233 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 233 S C 1.657 176.122 174.600 -0.224 0.000 0.996 233 S CA 1.610 59.676 58.200 -0.223 0.000 0.942 233 S CB -0.919 62.192 63.200 -0.148 0.000 0.768 233 S HN 0.812 nan 8.310 nan 0.000 0.520 234 T N -1.574 112.782 114.554 -0.331 0.000 3.044 234 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 234 T C 0.362 174.954 174.700 -0.180 0.000 1.081 234 T CA -0.421 61.542 62.100 -0.228 0.000 1.040 234 T CB -0.783 67.975 68.868 -0.182 0.000 0.962 234 T HN 0.585 nan 8.240 nan 0.000 0.506 235 H N 1.780 120.717 119.070 -0.221 0.000 2.928 235 H HA 0.400 4.956 4.556 -0.000 0.000 0.338 235 H C 0.208 175.450 175.328 -0.142 0.000 1.047 235 H CA -0.599 55.328 56.048 -0.200 0.000 1.435 235 H CB 0.505 30.130 29.762 -0.228 0.000 1.428 235 H HN -0.045 nan 8.280 nan 0.000 0.590 236 R N 1.694 122.195 120.500 0.002 0.000 2.744 236 R HA 0.526 4.866 4.340 -0.000 0.000 0.279 236 R C 0.030 176.299 176.300 -0.052 0.000 0.977 236 R CA -0.299 55.775 56.100 -0.043 0.000 0.906 236 R CB 2.116 32.368 30.300 -0.081 0.000 1.197 236 R HN 1.039 nan 8.270 nan 0.000 0.463 237 G N 1.605 110.376 108.800 -0.049 0.000 2.712 237 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.683 237 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.683 237 G C 0.524 175.402 174.900 -0.037 0.000 1.320 237 G CA -0.585 44.487 45.100 -0.047 0.000 0.847 237 G HN 0.385 nan 8.290 nan 0.000 0.553 238 I N 0.422 120.973 120.570 -0.031 0.000 2.315 238 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 238 I C 2.894 178.991 176.117 -0.033 0.000 1.117 238 I CA 1.474 62.759 61.300 -0.026 0.000 1.404 238 I CB -0.957 37.034 38.000 -0.014 0.000 1.071 238 I HN 0.527 nan 8.210 nan 0.000 0.419 239 I N 0.432 120.981 120.570 -0.034 0.000 2.439 239 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 239 I C 2.576 178.644 176.117 -0.082 0.000 1.139 239 I CA 1.128 62.403 61.300 -0.042 0.000 1.438 239 I CB -0.659 37.330 38.000 -0.019 0.000 1.085 239 I HN 0.192 nan 8.210 nan 0.000 0.427 240 G N 0.423 109.171 108.800 -0.087 0.000 2.432 240 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 240 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 240 G C 1.511 176.331 174.900 -0.134 0.000 1.135 240 G CA 0.494 45.505 45.100 -0.148 0.000 0.767 240 G HN 0.391 nan 8.290 nan 0.000 0.550 241 E N 0.183 120.341 120.200 -0.070 0.000 2.072 241 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 241 E C 2.701 179.264 176.600 -0.063 0.000 0.985 241 E CA 1.001 57.371 56.400 -0.049 0.000 0.801 241 E CB -0.138 29.541 29.700 -0.035 0.000 0.750 241 E HN 0.395 nan 8.360 nan 0.000 0.452 242 S N 0.384 116.043 115.700 -0.068 0.000 2.370 242 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 242 S C 1.935 176.485 174.600 -0.083 0.000 1.033 242 S CA 0.761 58.925 58.200 -0.061 0.000 1.011 242 S CB -0.117 63.053 63.200 -0.050 0.000 0.852 242 S HN 0.065 nan 8.310 nan 0.000 0.457 243 L N 1.630 122.760 121.223 -0.156 0.000 2.013 243 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 243 L C 2.759 179.514 176.870 -0.192 0.000 1.073 243 L CA 2.193 56.886 54.840 -0.245 0.000 0.753 243 L CB -1.718 39.990 42.059 -0.584 0.000 0.890 243 L HN 0.336 nan 8.230 nan 0.000 0.432 244 T N -1.057 113.424 114.554 -0.122 0.000 2.684 244 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 244 T C 2.059 176.729 174.700 -0.051 0.000 1.036 244 T CA 1.428 63.526 62.100 -0.002 0.000 1.148 244 T CB -0.159 68.730 68.868 0.036 0.000 0.863 244 T HN 0.287 nan 8.240 nan 0.000 0.436 245 R N 0.328 120.795 120.500 -0.054 0.000 2.092 245 R HA 0.100 4.439 4.340 -0.000 0.000 0.231 245 R C 2.472 178.729 176.300 -0.070 0.000 1.119 245 R CA 0.888 56.952 56.100 -0.060 0.000 0.970 245 R CB -0.430 29.841 30.300 -0.048 0.000 0.864 245 R HN 0.365 nan 8.270 nan 0.000 0.440 246 L N -0.765 120.442 121.223 -0.026 0.000 2.072 246 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 246 L C 2.525 179.437 176.870 0.069 0.000 1.079 246 L CA 1.254 56.128 54.840 0.057 0.000 0.752 246 L CB -0.615 41.530 42.059 0.143 0.000 0.906 246 L HN 0.329 nan 8.230 nan 0.000 0.436 247 G N -0.451 108.358 108.800 0.016 0.000 2.422 247 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 247 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 247 G C 1.700 176.628 174.900 0.046 0.000 1.140 247 G CA 0.702 45.807 45.100 0.009 0.000 0.775 247 G HN 0.448 nan 8.290 nan 0.000 0.545 248 A N -0.172 122.617 122.820 -0.053 0.000 2.119 248 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 248 A C 2.194 179.696 177.584 -0.136 0.000 1.153 248 A CA 1.482 53.480 52.037 -0.065 0.000 0.692 248 A CB -0.186 18.765 19.000 -0.081 0.000 0.799 248 A HN 0.417 nan 8.150 nan 0.000 0.458 249 M N -1.965 117.452 119.600 -0.305 0.000 2.545 249 M HA 0.298 4.778 4.480 -0.000 0.000 0.264 249 M C -0.783 175.087 176.300 -0.716 0.000 1.155 249 M CA 0.611 55.529 55.300 -0.637 0.000 1.162 249 M CB 0.450 32.418 32.600 -1.053 0.000 1.330 249 M HN 0.257 nan 8.290 nan 0.000 0.479 250 F N -0.515 119.481 119.950 0.077 0.000 2.561 250 F HA 0.423 4.950 4.527 -0.000 0.000 0.321 250 F C 0.439 176.280 175.800 0.068 0.000 1.065 250 F CA -1.724 56.312 58.000 0.059 0.000 0.934 250 F CB 0.992 40.009 39.000 0.028 0.000 1.215 250 F HN -0.112 nan 8.300 nan 0.000 0.471 251 S N 0.246 116.056 115.700 0.183 0.000 2.545 251 S HA 0.858 5.328 4.470 -0.000 0.000 0.275 251 S C -0.074 174.421 174.600 -0.176 0.000 1.299 251 S CA -0.016 58.204 58.200 0.033 0.000 1.048 251 S CB 1.094 64.311 63.200 0.028 0.000 0.938 251 S HN 1.170 nan 8.310 nan 0.000 0.496 252 G N 1.101 109.663 108.800 -0.397 0.000 2.561 252 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 252 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 252 G C -1.950 172.572 174.900 -0.630 0.000 1.292 252 G CA -0.973 43.591 45.100 -0.894 0.000 0.811 252 G HN 0.770 nan 8.290 nan 0.000 0.482 253 K N 0.369 120.441 120.400 -0.547 0.000 2.513 253 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 253 K C -0.541 176.243 176.600 0.308 0.000 0.939 253 K CA -0.530 55.742 56.287 -0.025 0.000 0.793 253 K CB 2.033 34.537 32.500 0.008 0.000 1.241 253 K HN 0.556 nan 8.250 nan 0.000 0.431 254 E N 2.978 123.403 120.200 0.375 0.000 2.452 254 E HA -0.030 4.319 4.350 -0.000 0.000 0.261 254 E C -0.712 176.118 176.600 0.383 0.000 0.987 254 E CA 0.636 57.270 56.400 0.390 0.000 0.926 254 E CB 0.199 30.023 29.700 0.207 0.000 0.934 254 E HN 0.405 nan 8.360 nan 0.000 0.452 255 Y N -0.451 120.012 120.300 0.272 0.000 2.677 255 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 255 Y C -0.836 175.192 175.900 0.213 0.000 1.154 255 Y CA -1.315 56.900 58.100 0.191 0.000 1.070 255 Y CB 1.241 39.795 38.460 0.157 0.000 1.294 255 Y HN 0.304 nan 8.280 nan 0.000 0.475 256 Q N 1.079 120.981 119.800 0.171 0.000 2.413 256 Q HA 0.697 5.037 4.340 -0.000 0.000 0.276 256 Q C -1.671 174.446 176.000 0.194 0.000 1.099 256 Q CA -0.949 54.904 55.803 0.082 0.000 0.814 256 Q CB 3.357 32.143 28.738 0.080 0.000 1.379 256 Q HN 0.659 nan 8.270 nan 0.000 0.436 257 I N 1.831 122.515 120.570 0.189 0.000 2.436 257 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 257 I C -0.891 175.371 176.117 0.242 0.000 1.010 257 I CA -0.595 60.858 61.300 0.255 0.000 1.098 257 I CB 1.216 39.410 38.000 0.322 0.000 1.266 257 I HN 0.304 nan 8.210 nan 0.000 0.434 258 L N 6.195 127.532 121.223 0.190 0.000 2.371 258 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 258 L C 0.006 176.989 176.870 0.187 0.000 1.124 258 L CA -0.288 54.647 54.840 0.159 0.000 0.816 258 L CB 0.896 43.016 42.059 0.102 0.000 1.129 258 L HN 0.532 nan 8.230 nan 0.000 0.448 259 L N 5.212 126.554 121.223 0.199 0.000 2.709 259 L HA 0.357 4.697 4.340 -0.000 0.000 0.236 259 L C -2.026 174.924 176.870 0.134 0.000 1.266 259 L CA -1.499 53.453 54.840 0.186 0.000 0.987 259 L CB 0.747 42.953 42.059 0.245 0.000 1.306 259 L HN 0.442 nan 8.230 nan 0.000 0.467 260 P HA 0.456 nan 4.420 nan 0.000 0.279 260 P C 0.152 177.501 177.300 0.081 0.000 1.282 260 P CA 0.305 63.455 63.100 0.082 0.000 0.788 260 P CB 1.214 32.955 31.700 0.067 0.000 1.139 261 G N -1.011 107.831 108.800 0.070 0.000 2.631 261 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.504 261 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.504 261 G C -1.363 173.582 174.900 0.075 0.000 1.306 261 G CA -0.219 44.923 45.100 0.069 0.000 0.897 261 G HN 0.842 nan 8.290 nan 0.000 0.520 262 E N -0.888 119.358 120.200 0.076 0.000 2.481 262 E HA 0.442 4.792 4.350 -0.000 0.000 0.301 262 E C -0.304 176.350 176.600 0.089 0.000 0.948 262 E CA -0.593 55.857 56.400 0.084 0.000 0.804 262 E CB 1.153 30.901 29.700 0.081 0.000 1.265 262 E HN 1.186 nan 8.360 nan 0.000 0.406 263 I N 0.504 121.132 120.570 0.097 0.000 2.577 263 I HA 0.580 4.750 4.170 -0.000 0.000 0.305 263 I C -0.291 175.910 176.117 0.139 0.000 0.986 263 I CA -0.896 60.467 61.300 0.105 0.000 1.189 263 I CB 1.353 39.403 38.000 0.084 0.000 1.355 263 I HN 0.519 nan 8.210 nan 0.000 0.476 264 H N 5.481 124.573 119.070 0.036 0.000 2.473 264 H HA 0.695 5.251 4.556 -0.000 0.000 0.327 264 H C -0.880 174.460 175.328 0.021 0.000 1.105 264 H CA -0.764 55.295 56.048 0.019 0.000 1.280 264 H CB 1.235 31.000 29.762 0.004 0.000 1.450 264 H HN 0.727 nan 8.280 nan 0.000 0.492 265 I N 1.774 122.020 120.570 -0.541 0.000 2.646 265 I HA 0.512 4.682 4.170 -0.000 0.000 0.299 265 I C -1.454 174.305 176.117 -0.596 0.000 1.036 265 I CA -1.027 60.010 61.300 -0.437 0.000 1.074 265 I CB 2.278 40.214 38.000 -0.105 0.000 1.258 265 I HN 0.679 nan 8.210 nan 0.000 0.430 266 K N 3.643 123.845 120.400 -0.330 0.000 2.640 266 K HA 0.539 4.859 4.320 -0.000 0.000 0.245 266 K C -1.475 175.109 176.600 -0.027 0.000 0.962 266 K CA -0.644 55.540 56.287 -0.171 0.000 0.896 266 K CB 1.801 34.225 32.500 -0.127 0.000 1.147 266 K HN 0.462 nan 8.250 nan 0.000 0.445 267 E N 2.305 122.556 120.200 0.084 0.000 2.155 267 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 267 E C -0.824 175.891 176.600 0.193 0.000 0.886 267 E CA -0.501 55.983 56.400 0.141 0.000 0.752 267 E CB 2.058 31.886 29.700 0.214 0.000 1.133 267 E HN 0.765 nan 8.360 nan 0.000 0.414 268 S N 0.942 116.623 115.700 -0.032 0.000 2.593 268 S HA 0.938 5.408 4.470 -0.000 0.000 0.297 268 S C 0.320 174.461 174.600 -0.764 0.000 1.112 268 S CA -0.635 57.402 58.200 -0.271 0.000 1.043 268 S CB 2.283 65.373 63.200 -0.184 0.000 1.054 268 S HN 0.513 nan 8.310 nan 0.000 0.516 269 G N 0.638 108.518 108.800 -1.534 0.000 2.682 269 G HA2 0.678 4.638 3.960 -0.000 0.000 0.303 269 G HA3 0.678 4.638 3.960 -0.000 0.000 0.303 269 G C -2.098 172.004 174.900 -1.330 0.000 1.341 269 G CA -1.109 42.995 45.100 -1.660 0.000 0.784 269 G HN 0.697 nan 8.290 nan 0.000 0.497 270 K N 0.270 120.239 120.400 -0.718 0.000 2.482 270 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 270 K C -0.103 176.542 176.600 0.076 0.000 0.936 270 K CA -0.841 55.284 56.287 -0.271 0.000 0.791 270 K CB 3.210 35.620 32.500 -0.151 0.000 1.213 270 K HN 0.480 nan 8.250 nan 0.000 0.428 271 R N 0.000 120.637 120.500 0.228 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.245 56.100 0.241 0.000 0.921 271 R CB 0.000 30.432 30.300 0.219 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535