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 1xse_1_A DATA FIRST_RESID 24 DATA SEQUENCE NEKFRPEMLQ GKKVIVTGAS KGIGREIAYH LAKMGAHVVV TARSKEALQK DATA SEQUENCE VVARCLELGA ASAHYIAGSM EDMTFAEEFV AEAGNLMGGL DMLILNHVLY DATA SEQUENCE NRLTFFHGEI DNVRKSMEVN FHSFVVLSVA AMPMLMQSQG SIAVVSSVAG DATA SEQUENCE KITYPLIAPY SASKFALDGF FSTLRSEFLV NKVNVSITLC ILGLIDTETA DATA SEQUENCE IKATSGIYLG PASPKEECAL EIIKGTALRQ DEMYYVGSRW VPYLLGNPGR DATA SEQUENCE KIMEFLSAAE YNWDNVLSNE KLYG 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.519 175.510 0.016 0.000 1.280 24 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 24 N CB 0.000 38.488 38.487 0.002 0.000 1.341 25 E N -0.138 120.072 120.200 0.018 0.000 2.406 25 E HA 0.249 4.598 4.350 -0.001 0.000 0.204 25 E C -0.056 176.573 176.600 0.048 0.000 0.820 25 E CA 0.447 56.865 56.400 0.030 0.000 1.136 25 E CB 0.601 30.314 29.700 0.022 0.000 1.129 25 E HN -0.009 nan 8.360 nan 0.000 0.530 26 K N 0.882 121.308 120.400 0.043 0.000 2.110 26 K HA 0.311 4.630 4.320 -0.001 0.000 0.263 26 K C -0.611 176.044 176.600 0.092 0.000 0.975 26 K CA -0.777 55.552 56.287 0.071 0.000 0.895 26 K CB 1.292 33.821 32.500 0.049 0.000 1.060 26 K HN -0.020 nan 8.250 nan 0.000 0.448 27 F N 2.009 121.957 119.950 -0.004 0.000 2.471 27 F HA 0.163 4.690 4.527 -0.000 0.000 0.353 27 F C -0.052 175.744 175.800 -0.008 0.000 1.113 27 F CA 0.160 58.155 58.000 -0.009 0.000 1.262 27 F CB 0.647 39.637 39.000 -0.018 0.000 1.146 27 F HN 0.357 nan 8.300 nan 0.000 0.578 28 R N 6.160 126.034 120.500 -1.044 0.000 2.574 28 R HA 0.279 4.619 4.340 -0.001 0.000 0.288 28 R C -2.137 173.476 176.300 -1.146 0.000 1.004 28 R CA -1.611 54.038 56.100 -0.751 0.000 0.895 28 R CB 1.661 31.735 30.300 -0.376 0.000 1.191 28 R HN 0.340 nan 8.270 nan 0.000 0.444 29 P HA -0.196 nan 4.420 nan 0.000 0.217 29 P C 0.334 177.513 177.300 -0.201 0.000 1.148 29 P CA 1.165 64.130 63.100 -0.224 0.000 0.828 29 P CB 0.389 32.101 31.700 0.020 0.000 0.783 30 E N -1.057 119.020 120.200 -0.206 0.000 2.253 30 E HA -0.207 4.142 4.350 -0.001 0.000 0.202 30 E C 1.761 178.282 176.600 -0.132 0.000 1.014 30 E CA 1.346 57.663 56.400 -0.138 0.000 0.823 30 E CB -1.126 28.497 29.700 -0.129 0.000 0.736 30 E HN 0.363 nan 8.360 nan 0.000 0.478 31 M N -0.692 118.777 119.600 -0.218 0.000 2.557 31 M HA -0.048 4.432 4.480 -0.001 0.000 0.259 31 M C 0.885 177.168 176.300 -0.027 0.000 1.086 31 M CA 0.599 55.818 55.300 -0.135 0.000 1.096 31 M CB 0.259 32.746 32.600 -0.188 0.000 1.424 31 M HN 0.050 nan 8.290 nan 0.000 0.488 32 L N -0.494 120.730 121.223 0.000 0.000 2.693 32 L HA 0.188 4.527 4.340 -0.001 0.000 0.235 32 L C 0.841 177.729 176.870 0.031 0.000 1.127 32 L CA 0.480 55.352 54.840 0.054 0.000 0.914 32 L CB -0.519 41.610 42.059 0.117 0.000 1.193 32 L HN 0.315 nan 8.230 nan 0.000 0.502 33 Q N 0.373 120.174 119.800 0.002 0.000 2.255 33 Q HA 0.254 4.594 4.340 -0.001 0.000 0.280 33 Q C 1.167 177.170 176.000 0.005 0.000 1.068 33 Q CA 0.936 56.734 55.803 -0.009 0.000 0.911 33 Q CB 0.384 29.110 28.738 -0.021 0.000 1.157 33 Q HN 0.463 nan 8.270 nan 0.000 0.380 34 G N 3.380 112.175 108.800 -0.009 0.000 2.168 34 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.263 34 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.263 34 G C -0.122 174.878 174.900 0.165 0.000 0.977 34 G CA 0.206 45.344 45.100 0.064 0.000 0.659 34 G HN 0.530 nan 8.290 nan 0.000 0.533 35 K N 0.450 120.912 120.400 0.104 0.000 2.154 35 K HA 0.364 4.684 4.320 -0.001 0.000 0.264 35 K C 0.459 177.144 176.600 0.143 0.000 1.008 35 K CA -0.119 56.230 56.287 0.104 0.000 0.937 35 K CB 0.806 33.348 32.500 0.069 0.000 1.002 35 K HN 0.329 nan 8.250 nan 0.000 0.469 36 K N 1.777 122.240 120.400 0.105 0.000 2.316 36 K HA 0.348 4.668 4.320 -0.001 0.000 0.267 36 K C -0.760 175.878 176.600 0.065 0.000 1.025 36 K CA -0.632 55.714 56.287 0.098 0.000 0.896 36 K CB 1.283 33.799 32.500 0.026 0.000 1.124 36 K HN 0.161 nan 8.250 nan 0.000 0.451 37 V N 4.871 124.836 119.914 0.084 0.000 2.483 37 V HA 0.384 4.504 4.120 -0.001 0.000 0.297 37 V C -0.059 176.081 176.094 0.077 0.000 1.027 37 V CA -0.902 61.438 62.300 0.067 0.000 0.855 37 V CB 1.587 33.453 31.823 0.071 0.000 0.995 37 V HN 0.674 nan 8.190 nan 0.000 0.424 38 I N 4.556 125.166 120.570 0.066 0.000 2.395 38 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 38 I C -0.500 175.682 176.117 0.107 0.000 1.023 38 I CA -0.406 60.967 61.300 0.122 0.000 1.350 38 I CB 1.672 39.748 38.000 0.128 0.000 1.409 38 I HN 0.332 nan 8.210 nan 0.000 0.507 39 V N 4.820 124.810 119.914 0.128 0.000 2.407 39 V HA 0.324 4.444 4.120 -0.001 0.000 0.291 39 V C 0.290 176.421 176.094 0.062 0.000 1.018 39 V CA -0.704 61.636 62.300 0.066 0.000 0.842 39 V CB 1.541 33.387 31.823 0.038 0.000 0.996 39 V HN 0.852 nan 8.190 nan 0.000 0.426 40 T N 0.644 115.219 114.554 0.035 0.000 2.902 40 T HA 0.583 4.933 4.350 -0.001 0.000 0.280 40 T C 0.994 175.726 174.700 0.054 0.000 0.992 40 T CA 0.259 62.370 62.100 0.019 0.000 1.015 40 T CB 1.435 70.366 68.868 0.105 0.000 1.044 40 T HN 2.016 nan 8.240 nan 0.000 0.520 41 G N 0.274 109.102 108.800 0.047 0.000 2.366 41 G HA2 0.031 3.990 3.960 -0.001 0.000 0.299 41 G HA3 0.031 3.990 3.960 -0.001 0.000 0.299 41 G C 0.531 175.438 174.900 0.011 0.000 1.020 41 G CA 0.060 45.196 45.100 0.061 0.000 1.026 41 G HN 1.562 nan 8.290 nan 0.000 0.512 42 A N -0.342 122.466 122.820 -0.020 0.000 2.503 42 A HA 0.626 4.946 4.320 -0.001 0.000 0.263 42 A C 2.039 179.575 177.584 -0.079 0.000 1.258 42 A CA 1.270 53.278 52.037 -0.048 0.000 0.936 42 A CB -0.000 18.983 19.000 -0.028 0.000 1.070 42 A HN 1.510 nan 8.150 nan 0.000 0.522 43 S N 0.273 115.936 115.700 -0.062 0.000 2.501 43 S HA 0.140 4.610 4.470 -0.001 0.000 0.220 43 S C 0.779 175.337 174.600 -0.070 0.000 0.997 43 S CA 0.569 58.726 58.200 -0.071 0.000 0.919 43 S CB -0.220 62.942 63.200 -0.063 0.000 0.778 43 S HN 0.718 nan 8.310 nan 0.000 0.523 44 K N -1.314 119.050 120.400 -0.059 0.000 2.454 44 K HA 0.621 4.941 4.320 -0.001 0.000 0.279 44 K C 0.718 177.295 176.600 -0.038 0.000 1.020 44 K CA -0.664 55.594 56.287 -0.047 0.000 0.850 44 K CB -0.115 32.376 32.500 -0.014 0.000 1.529 44 K HN 0.295 nan 8.250 nan 0.000 0.390 45 G N 0.873 109.664 108.800 -0.014 0.000 2.594 45 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.297 45 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.297 45 G C 0.793 175.683 174.900 -0.017 0.000 1.273 45 G CA 0.751 45.855 45.100 0.006 0.000 0.974 45 G HN 0.638 nan 8.290 nan 0.000 0.552 46 I N 1.680 122.252 120.570 0.005 0.000 2.252 46 I HA 0.009 4.178 4.170 -0.001 0.000 0.245 46 I C 3.121 179.213 176.117 -0.041 0.000 1.102 46 I CA 1.874 63.167 61.300 -0.012 0.000 1.385 46 I CB -0.750 37.252 38.000 0.005 0.000 1.064 46 I HN 0.657 nan 8.210 nan 0.000 0.414 47 G N 0.780 109.558 108.800 -0.035 0.000 2.491 47 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.218 47 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.218 47 G C 1.761 176.588 174.900 -0.122 0.000 1.180 47 G CA 1.114 46.183 45.100 -0.053 0.000 0.774 47 G HN 0.308 nan 8.290 nan 0.000 0.562 48 R N 0.269 120.660 120.500 -0.183 0.000 2.091 48 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 48 R C 2.427 178.391 176.300 -0.559 0.000 1.136 48 R CA 1.719 57.582 56.100 -0.394 0.000 0.959 48 R CB -0.176 29.894 30.300 -0.383 0.000 0.856 48 R HN 0.280 nan 8.270 nan 0.000 0.437 49 E N 0.660 120.684 120.200 -0.292 0.000 2.072 49 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 49 E C 2.103 178.680 176.600 -0.038 0.000 0.985 49 E CA 1.226 57.530 56.400 -0.160 0.000 0.801 49 E CB -0.221 29.463 29.700 -0.026 0.000 0.750 49 E HN 0.498 nan 8.360 nan 0.000 0.452 50 I N 1.317 121.873 120.570 -0.024 0.000 2.163 50 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 50 I C 2.532 178.673 176.117 0.038 0.000 1.085 50 I CA 1.286 62.605 61.300 0.030 0.000 1.347 50 I CB -0.446 37.547 38.000 -0.012 0.000 1.044 50 I HN 0.010 nan 8.210 nan 0.000 0.408 51 A N 0.328 123.120 122.820 -0.047 0.000 1.877 51 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 51 A C 2.255 179.907 177.584 0.113 0.000 1.186 51 A CA 1.438 53.474 52.037 -0.001 0.000 0.620 51 A CB -1.150 17.813 19.000 -0.062 0.000 0.822 51 A HN 0.455 nan 8.150 nan 0.000 0.443 52 Y N -1.323 118.967 120.300 -0.017 0.000 2.128 52 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 52 Y C 2.838 178.702 175.900 -0.059 0.000 1.154 52 Y CA 1.037 59.096 58.100 -0.069 0.000 1.149 52 Y CB -0.384 37.990 38.460 -0.143 0.000 0.976 52 Y HN 0.402 nan 8.280 nan 0.000 0.505 53 H N 0.077 119.244 119.070 0.161 0.000 2.387 53 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 53 H C 2.264 177.639 175.328 0.078 0.000 1.099 53 H CA 1.430 57.531 56.048 0.088 0.000 1.315 53 H CB -0.265 29.519 29.762 0.036 0.000 1.380 53 H HN 0.378 nan 8.280 nan 0.000 0.513 54 L N -0.289 121.051 121.223 0.195 0.000 2.156 54 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 54 L C 2.815 179.745 176.870 0.100 0.000 1.095 54 L CA 0.725 55.645 54.840 0.132 0.000 0.770 54 L CB -0.326 41.794 42.059 0.102 0.000 0.914 54 L HN 0.179 nan 8.230 nan 0.000 0.439 55 A N 0.379 123.262 122.820 0.105 0.000 1.898 55 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 55 A C 2.264 179.875 177.584 0.046 0.000 1.181 55 A CA 1.522 53.599 52.037 0.067 0.000 0.620 55 A CB -0.282 18.769 19.000 0.086 0.000 0.819 55 A HN 0.268 nan 8.150 nan 0.000 0.442 56 K N -0.709 119.731 120.400 0.066 0.000 2.209 56 K HA 0.009 4.328 4.320 -0.001 0.000 0.204 56 K C 1.645 178.281 176.600 0.060 0.000 1.048 56 K CA 1.481 57.800 56.287 0.053 0.000 0.940 56 K CB -0.213 32.329 32.500 0.070 0.000 0.729 56 K HN 0.509 nan 8.250 nan 0.000 0.451 57 M N -0.606 119.044 119.600 0.082 0.000 2.561 57 M HA 0.108 4.588 4.480 -0.001 0.000 0.238 57 M C 0.631 176.946 176.300 0.024 0.000 1.131 57 M CA 0.514 55.855 55.300 0.069 0.000 1.046 57 M CB 0.612 33.280 32.600 0.113 0.000 1.532 57 M HN 0.368 nan 8.290 nan 0.000 0.497 58 G N 1.403 110.206 108.800 0.004 0.000 2.182 58 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.248 58 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.248 58 G C 0.089 174.938 174.900 -0.085 0.000 1.042 58 G CA 0.077 45.150 45.100 -0.045 0.000 0.775 58 G HN 0.677 nan 8.290 nan 0.000 0.501 59 A N 0.136 122.932 122.820 -0.041 0.000 2.332 59 A HA 0.633 4.953 4.320 -0.001 0.000 0.258 59 A C 0.555 178.077 177.584 -0.103 0.000 1.087 59 A CA -0.428 51.590 52.037 -0.032 0.000 0.802 59 A CB 0.289 19.317 19.000 0.047 0.000 1.042 59 A HN 0.477 nan 8.150 nan 0.000 0.489 60 H N 0.173 119.270 119.070 0.045 0.000 2.767 60 H HA 0.362 4.917 4.556 -0.001 0.000 0.316 60 H C -0.773 174.594 175.328 0.065 0.000 1.059 60 H CA 0.288 56.369 56.048 0.054 0.000 1.461 60 H CB 0.945 30.737 29.762 0.050 0.000 1.475 60 H HN 0.268 nan 8.280 nan 0.000 0.531 61 V N 4.986 125.014 119.914 0.189 0.000 2.531 61 V HA 0.164 4.283 4.120 -0.001 0.000 0.301 61 V C -0.273 175.931 176.094 0.184 0.000 1.034 61 V CA -0.740 61.651 62.300 0.152 0.000 0.865 61 V CB 2.314 34.205 31.823 0.113 0.000 0.995 61 V HN 0.444 nan 8.190 nan 0.000 0.424 62 V N 5.849 125.872 119.914 0.181 0.000 2.384 62 V HA 0.520 4.640 4.120 -0.001 0.000 0.287 62 V C -0.174 176.088 176.094 0.280 0.000 1.020 62 V CA -0.602 61.838 62.300 0.233 0.000 0.850 62 V CB 1.859 33.786 31.823 0.173 0.000 0.987 62 V HN 0.558 nan 8.190 nan 0.000 0.436 63 V N 4.244 124.328 119.914 0.283 0.000 2.581 63 V HA 0.760 4.879 4.120 -0.001 0.000 0.303 63 V C 0.102 176.323 176.094 0.211 0.000 1.041 63 V CA 0.069 62.498 62.300 0.215 0.000 0.907 63 V CB 2.350 34.270 31.823 0.163 0.000 0.994 63 V HN 0.999 nan 8.190 nan 0.000 0.442 64 T N 3.165 117.743 114.554 0.040 0.000 2.864 64 T HA 0.905 5.254 4.350 -0.001 0.000 0.299 64 T C -0.933 173.700 174.700 -0.111 0.000 1.166 64 T CA 0.381 62.416 62.100 -0.108 0.000 1.007 64 T CB 1.754 70.216 68.868 -0.678 0.000 1.219 64 T HN 1.576 nan 8.240 nan 0.000 0.506 65 A N 1.935 124.687 122.820 -0.113 0.000 2.402 65 A HA 0.496 4.816 4.320 -0.001 0.000 0.295 65 A C 0.234 177.741 177.584 -0.128 0.000 1.001 65 A CA -0.466 51.505 52.037 -0.110 0.000 0.592 65 A CB 0.149 19.109 19.000 -0.066 0.000 1.404 65 A HN 0.777 nan 8.150 nan 0.000 0.493 66 R N 0.204 120.631 120.500 -0.122 0.000 2.161 66 R HA 0.102 4.441 4.340 -0.001 0.000 0.213 66 R C 0.889 177.132 176.300 -0.095 0.000 1.055 66 R CA 1.156 57.175 56.100 -0.135 0.000 0.996 66 R CB 0.031 30.259 30.300 -0.120 0.000 0.901 66 R HN 0.560 nan 8.270 nan 0.000 0.456 67 S N 1.417 117.070 115.700 -0.079 0.000 2.405 67 S HA 0.062 4.531 4.470 -0.001 0.000 0.291 67 S C 1.003 175.537 174.600 -0.111 0.000 1.137 67 S CA -0.320 57.833 58.200 -0.078 0.000 1.061 67 S CB 0.744 63.903 63.200 -0.068 0.000 1.001 67 S HN 0.180 nan 8.310 nan 0.000 0.507 68 K N 3.804 124.147 120.400 -0.095 0.000 2.009 68 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 68 K C 2.005 178.443 176.600 -0.271 0.000 1.049 68 K CA 2.054 58.257 56.287 -0.140 0.000 0.929 68 K CB -0.193 32.302 32.500 -0.009 0.000 0.714 68 K HN 0.889 nan 8.250 nan 0.000 0.440 69 E N -0.118 119.989 120.200 -0.154 0.000 2.107 69 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 69 E C 1.789 178.298 176.600 -0.152 0.000 0.982 69 E CA 0.992 57.308 56.400 -0.140 0.000 0.809 69 E CB -0.195 29.462 29.700 -0.071 0.000 0.756 69 E HN 0.339 nan 8.360 nan 0.000 0.459 70 A N 1.537 124.278 122.820 -0.132 0.000 1.930 70 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 70 A C 2.272 179.767 177.584 -0.148 0.000 1.175 70 A CA 1.121 53.094 52.037 -0.107 0.000 0.627 70 A CB -0.638 18.316 19.000 -0.076 0.000 0.815 70 A HN 0.309 nan 8.150 nan 0.000 0.443 71 L N -1.115 119.964 121.223 -0.240 0.000 2.017 71 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 71 L C 2.865 179.503 176.870 -0.387 0.000 1.073 71 L CA 1.788 56.445 54.840 -0.304 0.000 0.745 71 L CB -0.574 41.253 42.059 -0.386 0.000 0.894 71 L HN 0.488 nan 8.230 nan 0.000 0.432 72 Q N 0.056 119.502 119.800 -0.590 0.000 2.112 72 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 72 Q C 2.262 178.200 176.000 -0.103 0.000 0.987 72 Q CA 1.812 57.404 55.803 -0.351 0.000 0.858 72 Q CB 0.075 28.655 28.738 -0.262 0.000 0.905 72 Q HN 0.386 nan 8.270 nan 0.000 0.420 73 K N -0.630 119.718 120.400 -0.087 0.000 2.057 73 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 73 K C 2.065 178.692 176.600 0.045 0.000 1.049 73 K CA 1.392 57.671 56.287 -0.014 0.000 0.931 73 K CB -0.092 32.402 32.500 -0.011 0.000 0.714 73 K HN 0.091 nan 8.250 nan 0.000 0.440 74 V N 1.198 121.139 119.914 0.045 0.000 2.295 74 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 74 V C 2.347 178.530 176.094 0.148 0.000 1.049 74 V CA 1.477 63.856 62.300 0.132 0.000 1.024 74 V CB -0.317 31.513 31.823 0.012 0.000 0.648 74 V HN 0.082 nan 8.190 nan 0.000 0.447 75 V N 0.277 120.247 119.914 0.093 0.000 2.282 75 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 75 V C 2.702 178.838 176.094 0.071 0.000 1.057 75 V CA 2.300 64.663 62.300 0.104 0.000 1.032 75 V CB -1.122 30.800 31.823 0.166 0.000 0.645 75 V HN 0.584 nan 8.190 nan 0.000 0.447 76 A N -0.150 122.704 122.820 0.057 0.000 1.933 76 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 76 A C 2.280 179.873 177.584 0.015 0.000 1.175 76 A CA 2.073 54.129 52.037 0.030 0.000 0.628 76 A CB -0.531 18.482 19.000 0.022 0.000 0.814 76 A HN 0.448 nan 8.150 nan 0.000 0.444 77 R N -0.017 120.501 120.500 0.030 0.000 2.081 77 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 77 R C 1.997 178.274 176.300 -0.039 0.000 1.131 77 R CA 2.096 58.174 56.100 -0.038 0.000 0.960 77 R CB -1.595 28.655 30.300 -0.085 0.000 0.856 77 R HN 0.548 nan 8.270 nan 0.000 0.436 78 C N 0.018 119.365 119.300 0.079 0.000 2.413 78 C HA -0.053 4.406 4.460 -0.001 0.000 0.276 78 C C 2.595 177.593 174.990 0.013 0.000 1.248 78 C CA 0.754 59.819 59.018 0.080 0.000 1.742 78 C CB -1.126 26.685 27.740 0.118 0.000 2.017 78 C HN 0.478 nan 8.230 nan 0.000 0.481 79 L N 0.457 121.681 121.223 0.001 0.000 2.046 79 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 79 L C 2.620 179.474 176.870 -0.026 0.000 1.077 79 L CA 1.585 56.414 54.840 -0.018 0.000 0.747 79 L CB -0.733 41.314 42.059 -0.020 0.000 0.896 79 L HN 0.431 nan 8.230 nan 0.000 0.432 80 E N -0.179 120.001 120.200 -0.034 0.000 2.085 80 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 80 E C 1.921 178.486 176.600 -0.058 0.000 0.994 80 E CA 0.961 57.332 56.400 -0.049 0.000 0.801 80 E CB -0.055 29.607 29.700 -0.063 0.000 0.743 80 E HN 0.224 nan 8.360 nan 0.000 0.453 81 L N -0.868 120.312 121.223 -0.070 0.000 2.552 81 L HA 0.094 4.433 4.340 -0.001 0.000 0.227 81 L C 1.420 178.267 176.870 -0.037 0.000 1.146 81 L CA 1.448 56.245 54.840 -0.071 0.000 0.858 81 L CB 0.012 42.014 42.059 -0.095 0.000 0.969 81 L HN 0.308 nan 8.230 nan 0.000 0.451 82 G N -1.946 106.835 108.800 -0.031 0.000 2.159 82 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.170 82 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.170 82 G C 0.526 175.405 174.900 -0.036 0.000 1.007 82 G CA -0.128 44.955 45.100 -0.029 0.000 0.672 82 G HN 0.590 nan 8.290 nan 0.000 0.507 83 A N 0.293 123.094 122.820 -0.030 0.000 2.561 83 A HA 0.679 4.998 4.320 -0.001 0.000 0.234 83 A C 1.866 179.387 177.584 -0.106 0.000 1.055 83 A CA 1.150 53.156 52.037 -0.051 0.000 0.756 83 A CB 0.307 19.296 19.000 -0.019 0.000 0.986 83 A HN 1.836 nan 8.150 nan 0.000 0.505 84 A N 2.104 124.789 122.820 -0.225 0.000 1.933 84 A HA 0.264 4.583 4.320 -0.001 0.000 0.218 84 A C 1.294 178.766 177.584 -0.186 0.000 1.175 84 A CA 1.957 53.782 52.037 -0.354 0.000 0.628 84 A CB -0.580 17.881 19.000 -0.898 0.000 0.814 84 A HN 2.230 nan 8.150 nan 0.000 0.444 85 S N -3.792 111.857 115.700 -0.084 0.000 2.587 85 S HA 0.702 5.171 4.470 -0.001 0.000 0.269 85 S C -0.907 173.703 174.600 0.016 0.000 1.154 85 S CA -0.086 58.159 58.200 0.075 0.000 0.824 85 S CB 1.148 64.551 63.200 0.337 0.000 1.118 85 S HN 1.755 nan 8.310 nan 0.000 0.462 86 A N 1.755 124.461 122.820 -0.190 0.000 2.491 86 A HA 0.787 5.107 4.320 -0.001 0.000 0.293 86 A C -1.300 176.021 177.584 -0.438 0.000 1.047 86 A CA -0.620 51.327 52.037 -0.150 0.000 0.735 86 A CB 0.987 19.962 19.000 -0.042 0.000 1.281 86 A HN 0.888 nan 8.150 nan 0.000 0.398 87 H N 0.554 119.702 119.070 0.131 0.000 2.980 87 H HA 0.593 5.148 4.556 -0.001 0.000 0.367 87 H C -1.591 173.849 175.328 0.186 0.000 1.206 87 H CA -0.206 55.907 56.048 0.108 0.000 1.126 87 H CB 2.153 31.933 29.762 0.030 0.000 1.838 87 H HN 0.844 nan 8.280 nan 0.000 0.552 88 Y N -0.429 120.011 120.300 0.233 0.000 2.512 88 Y HA 0.721 5.270 4.550 -0.001 0.000 0.348 88 Y C -1.436 174.595 175.900 0.217 0.000 0.990 88 Y CA -1.152 57.064 58.100 0.193 0.000 1.033 88 Y CB 1.282 39.811 38.460 0.115 0.000 1.259 88 Y HN 0.408 nan 8.280 nan 0.000 0.461 89 I N 3.683 124.447 120.570 0.324 0.000 2.447 89 I HA 0.672 4.841 4.170 -0.001 0.000 0.287 89 I C -0.458 175.880 176.117 0.369 0.000 1.023 89 I CA -1.177 60.306 61.300 0.304 0.000 1.083 89 I CB 1.915 40.194 38.000 0.465 0.000 1.245 89 I HN 0.935 nan 8.210 nan 0.000 0.434 90 A N 4.670 127.680 122.820 0.317 0.000 2.331 90 A HA 0.931 5.251 4.320 -0.001 0.000 0.283 90 A C 0.244 177.681 177.584 -0.244 0.000 1.142 90 A CA -0.014 52.081 52.037 0.096 0.000 0.812 90 A CB 0.730 19.795 19.000 0.109 0.000 1.074 90 A HN 0.943 nan 8.150 nan 0.000 0.497 91 G N -0.463 107.950 108.800 -0.645 0.000 2.349 91 G HA2 0.479 4.439 3.960 -0.001 0.000 0.294 91 G HA3 0.479 4.439 3.960 -0.001 0.000 0.294 91 G C -0.942 173.359 174.900 -0.999 0.000 1.380 91 G CA 0.178 44.437 45.100 -1.401 0.000 0.811 91 G HN 1.299 nan 8.290 nan 0.000 0.519 92 S N -0.042 115.188 115.700 -0.783 0.000 2.442 92 S HA 0.450 4.919 4.470 -0.001 0.000 0.297 92 S C 1.300 175.833 174.600 -0.113 0.000 1.131 92 S CA -0.659 57.350 58.200 -0.319 0.000 1.092 92 S CB 0.798 63.886 63.200 -0.186 0.000 0.998 92 S HN 0.440 nan 8.310 nan 0.000 0.478 93 M N 3.651 123.210 119.600 -0.069 0.000 2.722 93 M HA 0.079 4.559 4.480 -0.001 0.000 0.238 93 M C 1.240 177.594 176.300 0.089 0.000 1.098 93 M CA 0.758 56.066 55.300 0.014 0.000 1.062 93 M CB -1.232 31.236 32.600 -0.220 0.000 1.573 93 M HN 0.744 nan 8.290 nan 0.000 0.531 94 E N -0.059 120.176 120.200 0.058 0.000 2.371 94 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 94 E C 0.208 176.853 176.600 0.074 0.000 1.012 94 E CA 0.239 56.683 56.400 0.072 0.000 0.860 94 E CB 0.234 29.960 29.700 0.044 0.000 0.811 94 E HN 0.311 nan 8.360 nan 0.000 0.502 95 D N 0.544 120.993 120.400 0.083 0.000 2.428 95 D HA 0.036 4.676 4.640 -0.001 0.000 0.221 95 D C 1.005 177.391 176.300 0.144 0.000 1.123 95 D CA -0.183 53.877 54.000 0.101 0.000 0.869 95 D CB 0.752 41.612 40.800 0.099 0.000 1.032 95 D HN -0.159 nan 8.370 nan 0.000 0.506 96 M N 2.067 121.725 119.600 0.096 0.000 2.279 96 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 96 M C 1.672 178.014 176.300 0.071 0.000 1.062 96 M CA 0.963 56.309 55.300 0.077 0.000 1.099 96 M CB -1.057 31.565 32.600 0.036 0.000 1.394 96 M HN 0.299 nan 8.290 nan 0.000 0.426 97 T N 0.457 115.060 114.554 0.082 0.000 2.812 97 T HA -0.109 4.241 4.350 -0.001 0.000 0.264 97 T C 1.519 176.275 174.700 0.094 0.000 1.042 97 T CA 0.997 63.140 62.100 0.072 0.000 1.140 97 T CB -0.372 68.540 68.868 0.073 0.000 0.870 97 T HN 0.347 nan 8.240 nan 0.000 0.445 98 F N 2.383 122.351 119.950 0.031 0.000 2.134 98 F HA 0.005 4.532 4.527 -0.001 0.000 0.299 98 F C 2.387 178.240 175.800 0.088 0.000 1.097 98 F CA 1.022 59.050 58.000 0.047 0.000 1.264 98 F CB -0.658 38.352 39.000 0.017 0.000 1.001 98 F HN 0.132 nan 8.300 nan 0.000 0.479 99 A N -0.080 122.728 122.820 -0.021 0.000 1.902 99 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 99 A C 2.268 179.810 177.584 -0.071 0.000 1.181 99 A CA 1.884 53.886 52.037 -0.058 0.000 0.623 99 A CB -1.026 18.019 19.000 0.074 0.000 0.818 99 A HN 0.611 nan 8.150 nan 0.000 0.443 100 E N -0.459 119.708 120.200 -0.055 0.000 2.152 100 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 100 E C 1.772 178.308 176.600 -0.106 0.000 0.983 100 E CA 1.092 57.459 56.400 -0.054 0.000 0.818 100 E CB -0.056 29.629 29.700 -0.025 0.000 0.758 100 E HN 0.748 nan 8.360 nan 0.000 0.467 101 E N -0.498 119.618 120.200 -0.140 0.000 2.299 101 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 101 E C 1.563 178.020 176.600 -0.238 0.000 0.998 101 E CA 0.207 56.516 56.400 -0.152 0.000 0.851 101 E CB -0.043 29.605 29.700 -0.087 0.000 0.795 101 E HN 0.270 nan 8.360 nan 0.000 0.492 102 F N 1.194 120.821 119.950 -0.539 0.000 2.113 102 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 102 F C 1.894 177.525 175.800 -0.282 0.000 1.103 102 F CA 1.082 58.745 58.000 -0.561 0.000 1.248 102 F CB -0.372 38.059 39.000 -0.948 0.000 0.999 102 F HN -0.216 nan 8.300 nan 0.000 0.475 103 V N 1.063 120.626 119.914 -0.585 0.000 2.332 103 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 103 V C 2.845 178.695 176.094 -0.406 0.000 1.055 103 V CA 1.840 63.816 62.300 -0.541 0.000 1.038 103 V CB -1.814 29.873 31.823 -0.227 0.000 0.651 103 V HN 0.523 nan 8.190 nan 0.000 0.450 104 A N -0.149 122.500 122.820 -0.286 0.000 1.902 104 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 104 A C 2.181 179.625 177.584 -0.234 0.000 1.181 104 A CA 1.882 53.793 52.037 -0.211 0.000 0.623 104 A CB -0.421 18.493 19.000 -0.144 0.000 0.818 104 A HN 0.640 nan 8.150 nan 0.000 0.443 105 E N -0.161 119.874 120.200 -0.275 0.000 2.072 105 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 105 E C 2.299 178.728 176.600 -0.285 0.000 0.982 105 E CA 0.814 57.075 56.400 -0.233 0.000 0.803 105 E CB -0.302 29.294 29.700 -0.174 0.000 0.755 105 E HN 0.597 nan 8.360 nan 0.000 0.453 106 A N 1.342 123.892 122.820 -0.450 0.000 1.908 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 106 A C 2.430 179.855 177.584 -0.265 0.000 1.181 106 A CA 1.843 53.632 52.037 -0.414 0.000 0.627 106 A CB -1.260 17.322 19.000 -0.697 0.000 0.818 106 A HN 0.367 nan 8.150 nan 0.000 0.445 107 G N -0.152 108.496 108.800 -0.254 0.000 2.418 107 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 107 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 107 G C 1.415 176.221 174.900 -0.156 0.000 1.158 107 G CA 1.002 45.995 45.100 -0.178 0.000 0.771 107 G HN 0.542 nan 8.290 nan 0.000 0.545 108 N N 0.656 119.258 118.700 -0.163 0.000 2.120 108 N HA -0.038 4.702 4.740 -0.001 0.000 0.188 108 N C 2.292 177.703 175.510 -0.164 0.000 1.024 108 N CA 0.675 53.638 53.050 -0.146 0.000 0.852 108 N CB -0.382 38.025 38.487 -0.134 0.000 1.003 108 N HN 0.287 nan 8.380 nan 0.000 0.424 109 L N 0.252 121.353 121.223 -0.203 0.000 2.127 109 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 109 L C 2.067 178.825 176.870 -0.186 0.000 1.089 109 L CA 1.075 55.759 54.840 -0.261 0.000 0.757 109 L CB -0.210 41.624 42.059 -0.374 0.000 0.899 109 L HN 0.144 nan 8.230 nan 0.000 0.434 110 M N -1.595 117.911 119.600 -0.156 0.000 2.414 110 M HA 0.229 4.709 4.480 -0.001 0.000 0.251 110 M C 1.237 177.426 176.300 -0.186 0.000 1.116 110 M CA 0.590 55.786 55.300 -0.174 0.000 1.056 110 M CB 0.672 33.201 32.600 -0.118 0.000 1.388 110 M HN 0.316 nan 8.290 nan 0.000 0.487 111 G N 1.689 110.402 108.800 -0.145 0.000 2.198 111 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.260 111 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.260 111 G C 0.283 175.122 174.900 -0.102 0.000 1.025 111 G CA 0.148 45.177 45.100 -0.118 0.000 0.769 111 G HN 0.834 nan 8.290 nan 0.000 0.507 112 G N -1.950 106.788 108.800 -0.102 0.000 2.362 112 G HA2 0.547 4.507 3.960 -0.001 0.000 0.288 112 G HA3 0.547 4.507 3.960 -0.001 0.000 0.288 112 G C -1.605 173.251 174.900 -0.074 0.000 1.305 112 G CA -0.062 44.990 45.100 -0.081 0.000 0.910 112 G HN 1.676 nan 8.290 nan 0.000 0.518 113 L N -0.208 120.983 121.223 -0.053 0.000 2.543 113 L HA 0.693 5.032 4.340 -0.001 0.000 0.265 113 L C -0.438 176.421 176.870 -0.017 0.000 0.945 113 L CA -0.482 54.335 54.840 -0.038 0.000 0.869 113 L CB 2.075 44.103 42.059 -0.052 0.000 1.294 113 L HN 0.603 nan 8.230 nan 0.000 0.405 114 D N 3.899 124.300 120.400 0.001 0.000 2.422 114 D HA 0.214 4.854 4.640 -0.001 0.000 0.218 114 D C -0.033 176.277 176.300 0.016 0.000 1.047 114 D CA 0.661 54.667 54.000 0.011 0.000 0.885 114 D CB 0.889 41.703 40.800 0.024 0.000 1.035 114 D HN 0.435 nan 8.370 nan 0.000 0.502 115 M N 1.246 120.856 119.600 0.017 0.000 2.322 115 M HA 0.287 4.767 4.480 -0.001 0.000 0.286 115 M C -2.242 174.062 176.300 0.006 0.000 1.111 115 M CA -0.795 54.514 55.300 0.015 0.000 0.941 115 M CB 2.673 35.287 32.600 0.023 0.000 1.671 115 M HN -0.175 nan 8.290 nan 0.000 0.470 116 L N 6.875 128.094 121.223 -0.008 0.000 2.316 116 L HA 0.634 4.974 4.340 -0.001 0.000 0.280 116 L C -1.697 175.134 176.870 -0.065 0.000 1.006 116 L CA -0.088 54.740 54.840 -0.021 0.000 0.836 116 L CB 1.147 43.196 42.059 -0.017 0.000 1.221 116 L HN 0.676 nan 8.230 nan 0.000 0.418 117 I N 6.663 127.197 120.570 -0.059 0.000 2.328 117 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 117 I C -0.662 175.356 176.117 -0.165 0.000 1.012 117 I CA -0.444 60.797 61.300 -0.099 0.000 1.195 117 I CB 1.111 39.079 38.000 -0.054 0.000 1.350 117 I HN 0.478 nan 8.210 nan 0.000 0.464 118 L N 7.010 128.035 121.223 -0.329 0.000 2.270 118 L HA 0.341 4.681 4.340 -0.001 0.000 0.286 118 L C 0.978 177.535 176.870 -0.523 0.000 1.059 118 L CA -0.018 54.404 54.840 -0.697 0.000 0.839 118 L CB 0.352 41.609 42.059 -1.336 0.000 1.221 118 L HN 0.668 nan 8.230 nan 0.000 0.431 119 N N 1.539 120.109 118.700 -0.217 0.000 2.325 119 N HA -0.047 4.693 4.740 -0.001 0.000 0.220 119 N C 0.478 176.038 175.510 0.082 0.000 1.176 119 N CA -0.271 52.777 53.050 -0.004 0.000 0.861 119 N CB 0.518 39.001 38.487 -0.008 0.000 1.230 119 N HN 0.757 nan 8.380 nan 0.000 0.479 120 H N 0.083 119.210 119.070 0.095 0.000 2.929 120 H HA 0.393 4.949 4.556 -0.001 0.000 0.358 120 H C -0.241 175.163 175.328 0.127 0.000 1.111 120 H CA -0.263 55.844 56.048 0.097 0.000 1.409 120 H CB 0.795 30.604 29.762 0.078 0.000 1.373 120 H HN -0.137 nan 8.280 nan 0.000 0.610 121 V N 2.944 122.878 119.914 0.032 0.000 3.077 121 V HA 0.255 4.374 4.120 -0.001 0.000 0.299 121 V C -1.452 174.564 176.094 -0.132 0.000 1.276 121 V CA -1.177 61.036 62.300 -0.145 0.000 0.993 121 V CB 2.060 33.685 31.823 -0.331 0.000 1.076 121 V HN 0.890 nan 8.190 nan 0.000 0.434 122 L N 6.447 127.616 121.223 -0.091 0.000 2.276 122 L HA 0.603 4.942 4.340 -0.001 0.000 0.286 122 L C -1.297 175.538 176.870 -0.059 0.000 1.061 122 L CA 0.401 55.221 54.840 -0.033 0.000 0.807 122 L CB 0.870 42.952 42.059 0.038 0.000 1.177 122 L HN 0.636 nan 8.230 nan 0.000 0.429 123 Y N 3.968 124.320 120.300 0.087 0.000 2.330 123 Y HA 0.416 4.966 4.550 -0.001 0.000 0.336 123 Y C 0.356 176.268 175.900 0.019 0.000 1.036 123 Y CA -0.487 57.634 58.100 0.035 0.000 1.125 123 Y CB 1.172 39.610 38.460 -0.036 0.000 1.194 123 Y HN 0.695 nan 8.280 nan 0.000 0.469 124 N N 2.367 121.182 118.700 0.191 0.000 2.476 124 N HA 0.322 5.062 4.740 -0.001 0.000 0.275 124 N C -0.680 174.861 175.510 0.050 0.000 1.190 124 N CA -1.038 52.077 53.050 0.109 0.000 0.977 124 N CB 0.648 39.201 38.487 0.110 0.000 1.200 124 N HN 0.377 nan 8.380 nan 0.000 0.515 125 R N 0.866 121.380 120.500 0.024 0.000 2.640 125 R HA 0.051 4.390 4.340 -0.001 0.000 0.270 125 R C -0.334 175.943 176.300 -0.038 0.000 1.024 125 R CA 0.016 56.105 56.100 -0.017 0.000 1.085 125 R CB -0.053 30.240 30.300 -0.011 0.000 0.963 125 R HN 0.507 nan 8.270 nan 0.000 0.426 126 L N 2.356 123.529 121.223 -0.083 0.000 2.485 126 L HA 0.125 4.465 4.340 -0.001 0.000 0.279 126 L C 0.903 177.697 176.870 -0.127 0.000 1.124 126 L CA 0.292 55.065 54.840 -0.113 0.000 0.888 126 L CB 0.219 42.194 42.059 -0.140 0.000 1.217 126 L HN 0.567 nan 8.230 nan 0.000 0.464 127 T N 2.651 117.135 114.554 -0.118 0.000 2.894 127 T HA 0.490 4.840 4.350 -0.001 0.000 0.309 127 T C -0.465 174.171 174.700 -0.107 0.000 1.208 127 T CA -0.540 61.486 62.100 -0.123 0.000 1.016 127 T CB 0.817 69.676 68.868 -0.015 0.000 1.192 127 T HN 0.143 nan 8.240 nan 0.000 0.491 128 F N 2.736 122.728 119.950 0.069 0.000 2.529 128 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 128 F C 0.633 176.521 175.800 0.146 0.000 1.102 128 F CA -0.506 57.556 58.000 0.103 0.000 1.271 128 F CB 0.357 39.397 39.000 0.067 0.000 1.120 128 F HN 0.506 nan 8.300 nan 0.000 0.579 129 F N 4.530 124.632 119.950 0.253 0.000 2.543 129 F HA 0.024 4.550 4.527 -0.001 0.000 0.375 129 F C 0.837 176.775 175.800 0.230 0.000 1.075 129 F CA 0.108 58.216 58.000 0.180 0.000 1.225 129 F CB 0.056 39.133 39.000 0.128 0.000 1.099 129 F HN 0.489 nan 8.300 nan 0.000 0.561 130 H N 4.720 123.440 119.070 -0.585 0.000 2.549 130 H HA 0.247 4.802 4.556 -0.001 0.000 0.253 130 H C 0.956 175.933 175.328 -0.586 0.000 1.170 130 H CA 0.315 56.124 56.048 -0.399 0.000 0.943 130 H CB -0.082 29.584 29.762 -0.161 0.000 1.849 130 H HN 0.957 nan 8.280 nan 0.000 0.603 131 G N 1.998 110.014 108.800 -1.307 0.000 2.130 131 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 131 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 131 G C -0.287 174.314 174.900 -0.498 0.000 0.999 131 G CA -0.057 44.616 45.100 -0.712 0.000 0.686 131 G HN 0.425 nan 8.290 nan 0.000 0.515 132 E N 0.232 120.044 120.200 -0.647 0.000 1.842 132 E HA 0.388 4.737 4.350 -0.001 0.000 0.278 132 E C 1.864 178.496 176.600 0.053 0.000 1.171 132 E CA 0.067 56.347 56.400 -0.201 0.000 1.127 132 E CB 0.008 29.625 29.700 -0.137 0.000 1.100 132 E HN 0.729 nan 8.360 nan 0.000 0.456 133 I N -0.935 119.684 120.570 0.082 0.000 2.361 133 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 133 I C 1.568 177.752 176.117 0.112 0.000 1.133 133 I CA 1.570 62.962 61.300 0.153 0.000 1.413 133 I CB 0.020 38.087 38.000 0.112 0.000 1.073 133 I HN 0.219 nan 8.210 nan 0.000 0.424 134 D N 1.031 121.473 120.400 0.070 0.000 2.144 134 D HA -0.219 4.421 4.640 -0.001 0.000 0.199 134 D C 1.899 178.247 176.300 0.080 0.000 0.984 134 D CA 1.455 55.492 54.000 0.062 0.000 0.834 134 D CB -0.120 40.703 40.800 0.039 0.000 0.955 134 D HN 0.398 nan 8.370 nan 0.000 0.465 135 N N -0.346 118.412 118.700 0.097 0.000 2.104 135 N HA -0.134 4.606 4.740 -0.001 0.000 0.190 135 N C 1.902 177.489 175.510 0.128 0.000 1.024 135 N CA 0.813 53.932 53.050 0.116 0.000 0.853 135 N CB -0.530 38.043 38.487 0.143 0.000 1.008 135 N HN 0.140 nan 8.380 nan 0.000 0.424 136 V N 1.048 121.056 119.914 0.156 0.000 2.287 136 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 136 V C 2.503 178.640 176.094 0.072 0.000 1.053 136 V CA 1.688 64.052 62.300 0.107 0.000 1.027 136 V CB -0.445 31.441 31.823 0.105 0.000 0.646 136 V HN 0.274 nan 8.190 nan 0.000 0.447 137 R N 0.097 120.646 120.500 0.082 0.000 2.070 137 R HA -0.202 4.138 4.340 -0.001 0.000 0.233 137 R C 2.472 178.826 176.300 0.091 0.000 1.137 137 R CA 2.062 58.212 56.100 0.084 0.000 0.945 137 R CB -0.294 30.052 30.300 0.076 0.000 0.845 137 R HN 0.418 nan 8.270 nan 0.000 0.430 138 K N -0.458 119.991 120.400 0.082 0.000 2.057 138 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 138 K C 2.062 178.708 176.600 0.076 0.000 1.050 138 K CA 1.659 57.993 56.287 0.079 0.000 0.935 138 K CB 0.025 32.566 32.500 0.069 0.000 0.715 138 K HN 0.117 nan 8.250 nan 0.000 0.439 139 S N 0.641 116.381 115.700 0.067 0.000 2.368 139 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 139 S C 1.805 176.411 174.600 0.010 0.000 1.030 139 S CA 1.083 59.307 58.200 0.039 0.000 0.999 139 S CB -0.085 63.145 63.200 0.049 0.000 0.844 139 S HN 0.271 nan 8.310 nan 0.000 0.459 140 M N 1.156 120.773 119.600 0.029 0.000 2.175 140 M HA -0.008 4.472 4.480 -0.001 0.000 0.264 140 M C 1.999 178.366 176.300 0.111 0.000 1.063 140 M CA 1.256 56.566 55.300 0.017 0.000 1.119 140 M CB -1.134 31.471 32.600 0.008 0.000 1.377 140 M HN 0.211 nan 8.290 nan 0.000 0.415 141 E N -0.178 120.129 120.200 0.177 0.000 2.017 141 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 141 E C 2.229 178.935 176.600 0.176 0.000 0.997 141 E CA 1.323 57.860 56.400 0.228 0.000 0.804 141 E CB -0.578 29.221 29.700 0.165 0.000 0.757 141 E HN 0.305 nan 8.360 nan 0.000 0.448 142 V N 1.866 121.858 119.914 0.130 0.000 2.453 142 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 142 V C 1.724 177.886 176.094 0.112 0.000 1.048 142 V CA 1.741 64.143 62.300 0.170 0.000 1.049 142 V CB -0.600 31.309 31.823 0.143 0.000 0.672 142 V HN 0.255 nan 8.190 nan 0.000 0.457 143 N N -1.398 117.254 118.700 -0.081 0.000 2.395 143 N HA 0.022 4.762 4.740 -0.001 0.000 0.175 143 N C 1.511 176.642 175.510 -0.632 0.000 1.029 143 N CA 0.964 53.766 53.050 -0.414 0.000 0.897 143 N CB 0.176 38.433 38.487 -0.385 0.000 0.991 143 N HN 0.502 nan 8.380 nan 0.000 0.441 144 F N 0.494 120.200 119.950 -0.407 0.000 2.522 144 F HA 0.243 4.769 4.527 -0.000 0.000 0.275 144 F C 2.245 177.961 175.800 -0.141 0.000 0.890 144 F CA 0.465 58.255 58.000 -0.351 0.000 1.157 144 F CB -0.270 38.492 39.000 -0.397 0.000 1.117 144 F HN -0.109 nan 8.300 nan 0.000 0.787 145 H N 0.440 119.414 119.070 -0.160 0.000 2.352 145 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 145 H C 2.506 177.736 175.328 -0.164 0.000 1.097 145 H CA 1.873 57.758 56.048 -0.272 0.000 1.311 145 H CB -0.807 28.945 29.762 -0.017 0.000 1.377 145 H HN 0.399 nan 8.280 nan 0.000 0.504 146 S N 0.591 116.388 115.700 0.162 0.000 2.368 146 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 146 S C 2.117 176.896 174.600 0.299 0.000 1.030 146 S CA 0.886 59.232 58.200 0.244 0.000 0.999 146 S CB -0.763 62.651 63.200 0.357 0.000 0.844 146 S HN 0.107 nan 8.310 nan 0.000 0.459 147 F N 2.179 122.139 119.950 0.017 0.000 2.091 147 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 147 F C 2.667 178.507 175.800 0.065 0.000 1.103 147 F CA 0.656 58.679 58.000 0.039 0.000 1.228 147 F CB -1.159 37.848 39.000 0.012 0.000 0.984 147 F HN 0.085 nan 8.300 nan 0.000 0.477 148 V N -0.896 119.000 119.914 -0.029 0.000 2.358 148 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 148 V C 2.346 178.400 176.094 -0.067 0.000 1.047 148 V CA 1.439 63.585 62.300 -0.256 0.000 1.035 148 V CB -0.821 30.499 31.823 -0.839 0.000 0.658 148 V HN 0.160 nan 8.190 nan 0.000 0.452 149 V N -0.142 119.754 119.914 -0.030 0.000 2.343 149 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 149 V C 2.320 178.442 176.094 0.046 0.000 1.051 149 V CA 1.857 64.164 62.300 0.011 0.000 1.036 149 V CB -0.557 31.281 31.823 0.025 0.000 0.654 149 V HN 0.434 nan 8.190 nan 0.000 0.451 150 L N -0.176 121.093 121.223 0.076 0.000 2.012 150 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 150 L C 2.641 179.555 176.870 0.074 0.000 1.073 150 L CA 1.838 56.722 54.840 0.074 0.000 0.748 150 L CB -0.693 41.413 42.059 0.077 0.000 0.891 150 L HN 0.298 nan 8.230 nan 0.000 0.431 151 S N -0.609 115.166 115.700 0.125 0.000 2.368 151 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 151 S C 2.037 176.730 174.600 0.155 0.000 1.030 151 S CA 1.207 59.517 58.200 0.183 0.000 0.999 151 S CB -0.263 63.162 63.200 0.375 0.000 0.844 151 S HN 0.157 nan 8.310 nan 0.000 0.459 152 V N 2.061 122.048 119.914 0.121 0.000 2.343 152 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 152 V C 2.660 178.791 176.094 0.062 0.000 1.051 152 V CA 1.682 64.042 62.300 0.101 0.000 1.036 152 V CB -1.187 30.679 31.823 0.072 0.000 0.654 152 V HN 0.545 nan 8.190 nan 0.000 0.451 153 A N -0.213 122.628 122.820 0.036 0.000 1.972 153 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 153 A C 2.281 179.860 177.584 -0.009 0.000 1.169 153 A CA 1.966 54.004 52.037 0.001 0.000 0.635 153 A CB -0.535 18.451 19.000 -0.023 0.000 0.810 153 A HN 0.584 nan 8.150 nan 0.000 0.446 154 A N -1.841 120.986 122.820 0.011 0.000 2.132 154 A HA 0.202 4.522 4.320 -0.001 0.000 0.213 154 A C 1.946 179.541 177.584 0.019 0.000 1.154 154 A CA 1.402 53.438 52.037 -0.002 0.000 0.753 154 A CB -0.361 18.644 19.000 0.008 0.000 0.826 154 A HN 0.428 nan 8.150 nan 0.000 0.469 155 M N 0.608 120.240 119.600 0.053 0.000 2.080 155 M HA -0.046 4.434 4.480 -0.001 0.000 0.260 155 M C -0.988 175.318 176.300 0.010 0.000 1.068 155 M CA 1.745 57.084 55.300 0.065 0.000 1.109 155 M CB -1.062 31.610 32.600 0.120 0.000 1.342 155 M HN 0.138 nan 8.290 nan 0.000 0.405 156 P HA -0.143 nan 4.420 nan 0.000 0.215 156 P C 1.672 178.952 177.300 -0.033 0.000 1.153 156 P CA 1.639 64.725 63.100 -0.024 0.000 0.853 156 P CB -0.247 31.439 31.700 -0.022 0.000 0.788 157 M N -1.842 117.738 119.600 -0.033 0.000 2.108 157 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 157 M C 1.741 178.022 176.300 -0.031 0.000 1.066 157 M CA 1.575 56.852 55.300 -0.039 0.000 1.107 157 M CB -0.928 31.642 32.600 -0.050 0.000 1.356 157 M HN -0.066 nan 8.290 nan 0.000 0.406 158 L N -0.105 121.107 121.223 -0.018 0.000 2.093 158 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 158 L C 2.298 179.149 176.870 -0.032 0.000 1.085 158 L CA 1.848 56.682 54.840 -0.009 0.000 0.755 158 L CB -0.823 41.250 42.059 0.023 0.000 0.904 158 L HN 0.362 nan 8.230 nan 0.000 0.435 159 M N -1.051 118.517 119.600 -0.053 0.000 2.132 159 M HA -0.221 4.259 4.480 -0.001 0.000 0.263 159 M C 2.070 178.330 176.300 -0.065 0.000 1.065 159 M CA 1.566 56.814 55.300 -0.087 0.000 1.122 159 M CB -0.317 32.216 32.600 -0.113 0.000 1.365 159 M HN 0.311 nan 8.290 nan 0.000 0.411 160 Q N -0.067 119.703 119.800 -0.050 0.000 2.297 160 Q HA -0.069 4.271 4.340 -0.001 0.000 0.204 160 Q C 1.694 177.672 176.000 -0.036 0.000 0.962 160 Q CA 1.735 57.512 55.803 -0.043 0.000 0.879 160 Q CB -0.482 28.232 28.738 -0.040 0.000 0.947 160 Q HN 0.476 nan 8.270 nan 0.000 0.462 161 S N -1.022 114.659 115.700 -0.032 0.000 2.535 161 S HA 0.084 4.553 4.470 -0.001 0.000 0.214 161 S C 0.310 174.898 174.600 -0.020 0.000 0.980 161 S CA -0.028 58.158 58.200 -0.023 0.000 0.907 161 S CB -0.060 63.130 63.200 -0.017 0.000 0.790 161 S HN 0.435 nan 8.310 nan 0.000 0.510 162 Q N 0.764 120.546 119.800 -0.030 0.000 2.452 162 Q HA -0.129 4.211 4.340 -0.001 0.000 0.318 162 Q C 0.544 176.539 176.000 -0.009 0.000 1.386 162 Q CA 0.272 56.058 55.803 -0.028 0.000 0.872 162 Q CB -1.850 26.872 28.738 -0.027 0.000 1.151 162 Q HN 0.800 nan 8.270 nan 0.000 0.417 163 G N -0.775 108.024 108.800 -0.002 0.000 2.630 163 G HA2 0.683 4.642 3.960 -0.001 0.000 0.223 163 G HA3 0.683 4.642 3.960 -0.001 0.000 0.223 163 G C -0.386 174.532 174.900 0.030 0.000 1.434 163 G CA 0.022 45.130 45.100 0.013 0.000 1.057 163 G HN 0.200 nan 8.290 nan 0.000 0.570 164 S N -1.320 114.400 115.700 0.033 0.000 2.537 164 S HA 0.522 4.992 4.470 -0.001 0.000 0.270 164 S C -1.065 173.548 174.600 0.023 0.000 1.142 164 S CA -0.352 57.871 58.200 0.037 0.000 0.870 164 S CB 1.622 64.838 63.200 0.027 0.000 1.112 164 S HN 0.461 nan 8.310 nan 0.000 0.466 165 I N 1.969 122.549 120.570 0.016 0.000 2.406 165 I HA 0.617 4.786 4.170 -0.001 0.000 0.290 165 I C -0.067 175.993 176.117 -0.094 0.000 0.999 165 I CA -0.816 60.461 61.300 -0.038 0.000 1.124 165 I CB 1.705 39.689 38.000 -0.026 0.000 1.289 165 I HN 0.693 nan 8.210 nan 0.000 0.441 166 A N 6.545 129.289 122.820 -0.127 0.000 2.260 166 A HA 0.658 4.978 4.320 -0.001 0.000 0.308 166 A C -0.473 176.974 177.584 -0.227 0.000 1.254 166 A CA -0.428 51.517 52.037 -0.152 0.000 0.874 166 A CB 0.750 19.680 19.000 -0.117 0.000 1.153 166 A HN 0.477 nan 8.150 nan 0.000 0.527 167 V N 4.672 124.443 119.914 -0.238 0.000 2.294 167 V HA 0.156 4.276 4.120 -0.001 0.000 0.272 167 V C 0.055 176.110 176.094 -0.065 0.000 1.027 167 V CA -0.470 61.694 62.300 -0.228 0.000 0.823 167 V CB 1.082 32.645 31.823 -0.433 0.000 1.030 167 V HN 0.614 nan 8.190 nan 0.000 0.457 168 V N 4.850 124.785 119.914 0.036 0.000 2.439 168 V HA 0.283 4.403 4.120 -0.001 0.000 0.271 168 V C 0.675 176.777 176.094 0.014 0.000 1.040 168 V CA 0.763 63.076 62.300 0.021 0.000 1.002 168 V CB 0.895 32.730 31.823 0.020 0.000 1.000 168 V HN 0.921 nan 8.190 nan 0.000 0.477 169 S N 3.431 119.098 115.700 -0.054 0.000 3.206 169 S HA 0.828 5.297 4.470 -0.001 0.000 0.261 169 S C -0.203 174.365 174.600 -0.053 0.000 1.020 169 S CA 0.110 58.253 58.200 -0.095 0.000 1.078 169 S CB 1.903 65.030 63.200 -0.122 0.000 1.301 169 S HN 0.853 nan 8.310 nan 0.000 0.677 170 S N -0.926 114.742 115.700 -0.054 0.000 2.567 170 S HA 0.393 4.863 4.470 -0.001 0.000 0.270 170 S C 0.568 175.176 174.600 0.012 0.000 1.152 170 S CA -0.243 57.966 58.200 0.015 0.000 0.835 170 S CB 0.868 64.139 63.200 0.118 0.000 1.115 170 S HN 0.469 nan 8.310 nan 0.000 0.459 171 V N 2.592 122.533 119.914 0.045 0.000 2.439 171 V HA -0.164 3.956 4.120 -0.001 0.000 0.253 171 V C 2.516 178.730 176.094 0.200 0.000 1.074 171 V CA 2.519 64.892 62.300 0.121 0.000 1.076 171 V CB -1.138 30.783 31.823 0.163 0.000 0.664 171 V HN 0.930 nan 8.190 nan 0.000 0.461 172 A N -0.113 122.801 122.820 0.156 0.000 2.276 172 A HA 0.343 4.663 4.320 -0.001 0.000 0.212 172 A C 1.868 179.620 177.584 0.281 0.000 1.230 172 A CA 0.872 53.096 52.037 0.311 0.000 0.844 172 A CB -0.529 18.603 19.000 0.221 0.000 0.860 172 A HN 0.547 nan 8.150 nan 0.000 0.486 173 G N -1.551 107.270 108.800 0.035 0.000 3.192 173 G HA2 0.197 4.157 3.960 -0.001 0.000 0.239 173 G HA3 0.197 4.157 3.960 -0.001 0.000 0.239 173 G C 1.078 175.562 174.900 -0.694 0.000 1.084 173 G CA -0.046 44.900 45.100 -0.257 0.000 0.784 173 G HN 0.250 nan 8.290 nan 0.000 0.540 174 K N -0.397 119.780 120.400 -0.371 0.000 2.464 174 K HA 0.445 4.764 4.320 -0.001 0.000 0.206 174 K C -0.378 176.183 176.600 -0.064 0.000 1.186 174 K CA 0.012 56.104 56.287 -0.324 0.000 0.990 174 K CB 1.413 33.879 32.500 -0.057 0.000 1.003 174 K HN 0.276 nan 8.250 nan 0.000 0.562 175 I N 0.236 120.929 120.570 0.206 0.000 2.908 175 I HA 0.046 4.216 4.170 -0.001 0.000 0.300 175 I C -0.713 175.667 176.117 0.440 0.000 1.385 175 I CA -0.579 60.912 61.300 0.318 0.000 1.004 175 I CB 2.471 40.575 38.000 0.174 0.000 1.309 175 I HN -0.063 nan 8.210 nan 0.000 0.449 176 T N 0.556 115.254 114.554 0.240 0.000 2.929 176 T HA 0.715 5.065 4.350 -0.001 0.000 0.284 176 T C -1.180 173.549 174.700 0.049 0.000 1.014 176 T CA -0.466 61.757 62.100 0.205 0.000 1.051 176 T CB 1.265 70.166 68.868 0.056 0.000 1.028 176 T HN 0.304 nan 8.240 nan 0.000 0.485 177 Y N 0.761 121.104 120.300 0.073 0.000 2.421 177 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 177 Y C -2.409 173.514 175.900 0.038 0.000 0.996 177 Y CA -2.338 55.786 58.100 0.040 0.000 1.046 177 Y CB 1.889 40.336 38.460 -0.020 0.000 1.226 177 Y HN 0.573 nan 8.280 nan 0.000 0.445 178 P HA 0.114 nan 4.420 nan 0.000 0.269 178 P C -0.988 176.354 177.300 0.070 0.000 1.217 178 P CA 0.259 63.452 63.100 0.156 0.000 0.783 178 P CB 0.425 32.241 31.700 0.194 0.000 0.898 179 L N 0.275 121.501 121.223 0.006 0.000 0.595 179 L HA -0.245 4.095 4.340 -0.001 0.000 0.356 179 L C 1.248 178.132 176.870 0.024 0.000 0.981 179 L CA 0.927 55.721 54.840 -0.077 0.000 1.223 179 L CB -2.008 39.942 42.059 -0.181 0.000 0.042 179 L HN 0.825 nan 8.230 nan 0.000 0.093 180 I N -2.433 118.151 120.570 0.024 0.000 6.045 180 I HA -0.291 3.879 4.170 -0.001 0.000 0.133 180 I C 1.358 177.558 176.117 0.138 0.000 1.812 180 I CA 1.640 62.980 61.300 0.066 0.000 2.105 180 I CB -1.532 36.448 38.000 -0.034 0.000 3.414 180 I HN 1.119 nan 8.210 nan 0.000 0.192 181 A N 0.691 123.578 122.820 0.111 0.000 1.908 181 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 181 A C 0.194 177.782 177.584 0.006 0.000 1.181 181 A CA 2.227 54.279 52.037 0.025 0.000 0.627 181 A CB -1.669 17.276 19.000 -0.090 0.000 0.818 181 A HN 0.611 nan 8.150 nan 0.000 0.445 182 P HA -0.172 nan 4.420 nan 0.000 0.215 182 P C 1.541 178.894 177.300 0.088 0.000 1.157 182 P CA 1.247 64.385 63.100 0.063 0.000 0.863 182 P CB -0.222 31.566 31.700 0.146 0.000 0.787 183 Y N 0.186 120.491 120.300 0.009 0.000 2.165 183 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 183 Y C 2.686 178.588 175.900 0.002 0.000 1.155 183 Y CA 2.117 60.214 58.100 -0.005 0.000 1.164 183 Y CB -0.829 37.648 38.460 0.028 0.000 0.978 183 Y HN -0.109 nan 8.280 nan 0.000 0.513 184 S N -0.232 115.589 115.700 0.201 0.000 2.368 184 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 184 S C 2.263 176.906 174.600 0.071 0.000 1.029 184 S CA 1.076 59.380 58.200 0.172 0.000 0.988 184 S CB -0.847 62.472 63.200 0.197 0.000 0.838 184 S HN 0.653 nan 8.310 nan 0.000 0.462 185 A N 1.503 124.287 122.820 -0.061 0.000 1.892 185 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 185 A C 2.455 179.962 177.584 -0.128 0.000 1.188 185 A CA 2.666 54.627 52.037 -0.127 0.000 0.631 185 A CB -1.460 17.444 19.000 -0.159 0.000 0.822 185 A HN 0.823 nan 8.150 nan 0.000 0.447 186 S N -0.449 115.152 115.700 -0.164 0.000 2.368 186 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 186 S C 1.898 176.364 174.600 -0.223 0.000 1.030 186 S CA 1.475 59.539 58.200 -0.227 0.000 0.999 186 S CB -0.301 62.764 63.200 -0.225 0.000 0.844 186 S HN 0.447 nan 8.310 nan 0.000 0.459 187 K N 0.806 121.056 120.400 -0.249 0.000 2.057 187 K HA 0.109 4.429 4.320 -0.001 0.000 0.207 187 K C 1.742 178.298 176.600 -0.073 0.000 1.049 187 K CA 0.977 57.132 56.287 -0.220 0.000 0.931 187 K CB -0.968 31.351 32.500 -0.303 0.000 0.714 187 K HN 0.472 nan 8.250 nan 0.000 0.440 188 F N 1.531 121.393 119.950 -0.146 0.000 2.134 188 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 188 F C 2.451 178.181 175.800 -0.116 0.000 1.097 188 F CA 1.348 59.291 58.000 -0.096 0.000 1.264 188 F CB -0.712 38.233 39.000 -0.091 0.000 1.001 188 F HN 0.032 nan 8.300 nan 0.000 0.479 189 A N 0.220 123.011 122.820 -0.048 0.000 1.892 189 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 189 A C 2.266 179.847 177.584 -0.005 0.000 1.188 189 A CA 1.872 53.725 52.037 -0.307 0.000 0.631 189 A CB -1.229 17.165 19.000 -1.011 0.000 0.822 189 A HN 0.408 nan 8.150 nan 0.000 0.447 190 L N -0.656 120.675 121.223 0.181 0.000 2.079 190 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 190 L C 2.466 179.580 176.870 0.407 0.000 1.081 190 L CA 1.638 56.760 54.840 0.470 0.000 0.752 190 L CB -0.557 41.660 42.059 0.264 0.000 0.896 190 L HN 0.439 nan 8.230 nan 0.000 0.433 191 D N 0.089 120.582 120.400 0.156 0.000 2.097 191 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 191 D C 2.115 178.478 176.300 0.104 0.000 0.989 191 D CA 1.525 55.575 54.000 0.083 0.000 0.827 191 D CB -0.187 40.568 40.800 -0.075 0.000 0.966 191 D HN 0.198 nan 8.370 nan 0.000 0.456 192 G N -0.462 108.396 108.800 0.096 0.000 2.446 192 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 192 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 192 G C 1.645 176.604 174.900 0.098 0.000 1.168 192 G CA 0.854 46.005 45.100 0.085 0.000 0.771 192 G HN 0.354 nan 8.290 nan 0.000 0.551 193 F N 0.538 120.517 119.950 0.048 0.000 2.039 193 F HA 0.140 4.666 4.527 -0.001 0.000 0.294 193 F C 2.385 178.082 175.800 -0.172 0.000 1.130 193 F CA 1.309 59.276 58.000 -0.054 0.000 1.189 193 F CB -0.309 38.668 39.000 -0.038 0.000 0.983 193 F HN 0.107 nan 8.300 nan 0.000 0.471 194 F N 0.077 120.087 119.950 0.100 0.000 2.259 194 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 194 F C 2.586 178.280 175.800 -0.176 0.000 1.088 194 F CA 1.315 59.272 58.000 -0.072 0.000 1.358 194 F CB -0.831 38.225 39.000 0.093 0.000 1.040 194 F HN -0.094 nan 8.300 nan 0.000 0.505 195 S N -0.592 115.134 115.700 0.045 0.000 2.368 195 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 195 S C 2.094 176.639 174.600 -0.091 0.000 1.029 195 S CA 1.765 59.959 58.200 -0.011 0.000 0.988 195 S CB -0.633 62.576 63.200 0.015 0.000 0.838 195 S HN 0.363 nan 8.310 nan 0.000 0.462 196 T N 2.849 117.315 114.554 -0.148 0.000 2.708 196 T HA -0.054 4.295 4.350 -0.001 0.000 0.266 196 T C 1.774 176.291 174.700 -0.305 0.000 1.037 196 T CA 1.051 63.038 62.100 -0.188 0.000 1.146 196 T CB -0.521 68.229 68.868 -0.197 0.000 0.865 196 T HN 0.142 nan 8.240 nan 0.000 0.435 197 L N 1.312 122.221 121.223 -0.524 0.000 2.013 197 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 197 L C 2.605 179.080 176.870 -0.658 0.000 1.073 197 L CA 1.828 56.245 54.840 -0.705 0.000 0.753 197 L CB -0.544 40.965 42.059 -0.915 0.000 0.890 197 L HN 0.101 nan 8.230 nan 0.000 0.432 198 R N -1.222 119.046 120.500 -0.387 0.000 2.096 198 R HA -0.193 4.146 4.340 -0.001 0.000 0.240 198 R C 2.425 178.675 176.300 -0.084 0.000 1.139 198 R CA 1.789 57.777 56.100 -0.188 0.000 0.952 198 R CB -0.468 29.797 30.300 -0.059 0.000 0.854 198 R HN 0.398 nan 8.270 nan 0.000 0.436 199 S N 0.286 115.934 115.700 -0.087 0.000 2.372 199 S HA -0.219 4.250 4.470 -0.001 0.000 0.227 199 S C 1.614 176.192 174.600 -0.035 0.000 1.044 199 S CA 1.964 60.137 58.200 -0.046 0.000 1.050 199 S CB -0.183 62.993 63.200 -0.040 0.000 0.901 199 S HN 0.480 nan 8.310 nan 0.000 0.447 200 E N -0.378 119.797 120.200 -0.042 0.000 2.072 200 E HA -0.020 4.329 4.350 -0.001 0.000 0.190 200 E C 1.858 178.562 176.600 0.174 0.000 0.982 200 E CA 0.733 57.155 56.400 0.036 0.000 0.803 200 E CB -0.250 29.463 29.700 0.022 0.000 0.755 200 E HN 0.575 nan 8.360 nan 0.000 0.453 201 F N 0.937 120.859 119.950 -0.047 0.000 2.126 201 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 201 F C 2.238 178.007 175.800 -0.052 0.000 1.096 201 F CA 0.325 58.303 58.000 -0.036 0.000 1.255 201 F CB -0.076 38.914 39.000 -0.016 0.000 0.997 201 F HN 0.017 nan 8.300 nan 0.000 0.479 202 L N -0.501 120.801 121.223 0.132 0.000 2.056 202 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 202 L C 2.214 179.048 176.870 -0.060 0.000 1.078 202 L CA 0.657 55.510 54.840 0.021 0.000 0.749 202 L CB -0.644 41.413 42.059 -0.004 0.000 0.901 202 L HN -0.073 nan 8.230 nan 0.000 0.433 203 V N -0.409 119.440 119.914 -0.109 0.000 2.759 203 V HA -0.190 3.930 4.120 -0.001 0.000 0.256 203 V C 1.685 177.699 176.094 -0.133 0.000 1.080 203 V CA 1.446 63.609 62.300 -0.227 0.000 1.101 203 V CB -0.538 31.073 31.823 -0.353 0.000 0.698 203 V HN 0.478 nan 8.190 nan 0.000 0.477 204 N N -0.170 118.501 118.700 -0.049 0.000 2.184 204 N HA 0.116 4.856 4.740 -0.001 0.000 0.206 204 N C 0.193 175.673 175.510 -0.051 0.000 1.151 204 N CA 0.136 53.168 53.050 -0.029 0.000 0.878 204 N CB 0.463 38.967 38.487 0.028 0.000 1.014 204 N HN 0.477 nan 8.380 nan 0.000 0.512 205 K N 0.719 121.079 120.400 -0.066 0.000 2.414 205 K HA 0.307 4.627 4.320 -0.001 0.000 0.251 205 K C 0.760 177.302 176.600 -0.096 0.000 1.037 205 K CA -0.251 55.999 56.287 -0.061 0.000 0.980 205 K CB 2.218 34.684 32.500 -0.058 0.000 1.280 205 K HN -0.236 nan 8.250 nan 0.000 0.451 206 V N 1.764 121.588 119.914 -0.150 0.000 2.453 206 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 206 V C 0.477 176.428 176.094 -0.240 0.000 1.048 206 V CA 0.961 63.067 62.300 -0.323 0.000 1.049 206 V CB -0.692 30.630 31.823 -0.837 0.000 0.672 206 V HN 0.943 nan 8.190 nan 0.000 0.457 207 N N -1.177 117.447 118.700 -0.128 0.000 2.869 207 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 207 N C -0.474 175.001 175.510 -0.058 0.000 1.104 207 N CA 0.722 53.731 53.050 -0.069 0.000 0.760 207 N CB -1.457 36.986 38.487 -0.072 0.000 1.108 207 N HN 0.393 nan 8.380 nan 0.000 0.555 208 V N 1.212 121.095 119.914 -0.052 0.000 2.378 208 V HA 0.473 4.593 4.120 -0.001 0.000 0.288 208 V C 0.534 176.751 176.094 0.205 0.000 1.016 208 V CA -0.641 61.690 62.300 0.052 0.000 0.840 208 V CB 1.857 33.699 31.823 0.032 0.000 0.994 208 V HN 0.362 nan 8.190 nan 0.000 0.431 209 S N 5.920 121.700 115.700 0.134 0.000 2.616 209 S HA 0.803 5.273 4.470 -0.001 0.000 0.277 209 S C -0.665 174.002 174.600 0.112 0.000 1.234 209 S CA -0.584 57.688 58.200 0.121 0.000 1.028 209 S CB 1.390 64.629 63.200 0.066 0.000 0.988 209 S HN 0.501 nan 8.310 nan 0.000 0.522 210 I N 1.935 122.555 120.570 0.082 0.000 2.468 210 I HA 0.267 4.437 4.170 -0.001 0.000 0.284 210 I C -0.662 175.450 176.117 -0.008 0.000 1.038 210 I CA -0.292 61.032 61.300 0.039 0.000 1.083 210 I CB 2.229 40.268 38.000 0.066 0.000 1.223 210 I HN 0.642 nan 8.210 nan 0.000 0.443 211 T N 6.900 121.423 114.554 -0.051 0.000 2.756 211 T HA 0.414 4.763 4.350 -0.001 0.000 0.290 211 T C -0.457 174.175 174.700 -0.113 0.000 0.985 211 T CA -0.349 61.709 62.100 -0.070 0.000 0.955 211 T CB 1.107 69.935 68.868 -0.067 0.000 0.930 211 T HN 0.203 nan 8.240 nan 0.000 0.451 212 L N 4.429 125.583 121.223 -0.116 0.000 2.265 212 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 212 L C -0.576 176.173 176.870 -0.202 0.000 1.058 212 L CA -0.379 54.375 54.840 -0.143 0.000 0.809 212 L CB 0.029 42.020 42.059 -0.113 0.000 1.179 212 L HN 0.724 nan 8.230 nan 0.000 0.429 213 C N 6.673 125.866 119.300 -0.179 0.000 2.246 213 C HA 0.458 4.918 4.460 -0.001 0.000 0.329 213 C C 0.123 174.995 174.990 -0.197 0.000 1.221 213 C CA -1.050 57.855 59.018 -0.188 0.000 1.697 213 C CB -0.495 27.170 27.740 -0.125 0.000 2.312 213 C HN 0.474 nan 8.230 nan 0.000 0.509 214 I N 5.520 125.905 120.570 -0.308 0.000 2.307 214 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 214 I C 0.048 176.127 176.117 -0.063 0.000 1.054 214 I CA -0.082 61.076 61.300 -0.238 0.000 1.218 214 I CB 0.090 37.827 38.000 -0.439 0.000 1.398 214 I HN 0.515 nan 8.210 nan 0.000 0.475 215 L N 5.306 126.530 121.223 0.002 0.000 2.295 215 L HA 0.606 4.945 4.340 -0.001 0.000 0.285 215 L C 1.119 178.023 176.870 0.056 0.000 1.035 215 L CA -0.531 54.353 54.840 0.074 0.000 0.806 215 L CB 1.498 43.609 42.059 0.088 0.000 1.214 215 L HN 0.567 nan 8.230 nan 0.000 0.426 216 G N 2.114 110.943 108.800 0.049 0.000 2.485 216 G HA2 0.281 4.241 3.960 -0.001 0.000 0.260 216 G HA3 0.281 4.241 3.960 -0.001 0.000 0.260 216 G C -0.475 174.429 174.900 0.006 0.000 1.459 216 G CA -0.660 44.444 45.100 0.008 0.000 1.060 216 G HN 0.436 nan 8.290 nan 0.000 0.546 217 L N 0.307 121.529 121.223 -0.002 0.000 2.462 217 L HA 0.346 4.686 4.340 -0.001 0.000 0.272 217 L C -0.420 176.472 176.870 0.038 0.000 1.166 217 L CA -0.119 54.722 54.840 0.001 0.000 0.880 217 L CB 0.243 42.339 42.059 0.060 0.000 1.142 217 L HN 0.148 nan 8.230 nan 0.000 0.473 218 I N 4.425 125.019 120.570 0.040 0.000 2.474 218 I HA 0.232 4.402 4.170 -0.001 0.000 0.294 218 I C 0.058 176.200 176.117 0.043 0.000 1.005 218 I CA -0.679 60.666 61.300 0.075 0.000 1.113 218 I CB 1.539 39.599 38.000 0.100 0.000 1.289 218 I HN 0.641 nan 8.210 nan 0.000 0.436 219 D N 2.508 122.940 120.400 0.053 0.000 2.644 219 D HA -0.036 4.604 4.640 -0.001 0.000 0.252 219 D C 0.374 176.686 176.300 0.021 0.000 1.254 219 D CA -0.071 53.947 54.000 0.031 0.000 0.884 219 D CB -0.473 40.350 40.800 0.038 0.000 1.034 219 D HN 0.272 nan 8.370 nan 0.000 0.473 220 T N 0.744 115.307 114.554 0.015 0.000 2.926 220 T HA -0.028 4.322 4.350 -0.001 0.000 0.307 220 T C 1.286 175.978 174.700 -0.014 0.000 1.059 220 T CA -0.332 61.774 62.100 0.009 0.000 1.122 220 T CB 1.175 70.057 68.868 0.024 0.000 0.972 220 T HN 0.057 nan 8.240 nan 0.000 0.545 221 E N 2.148 122.343 120.200 -0.008 0.000 2.085 221 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 221 E C 2.369 178.943 176.600 -0.044 0.000 0.994 221 E CA 1.478 57.867 56.400 -0.019 0.000 0.801 221 E CB -0.530 29.166 29.700 -0.007 0.000 0.743 221 E HN 0.665 nan 8.360 nan 0.000 0.453 222 T N 1.089 115.614 114.554 -0.048 0.000 2.746 222 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 222 T C 1.876 176.444 174.700 -0.219 0.000 1.039 222 T CA 1.659 63.698 62.100 -0.100 0.000 1.142 222 T CB -0.210 68.633 68.868 -0.041 0.000 0.866 222 T HN 0.297 nan 8.240 nan 0.000 0.444 223 A N 0.841 123.527 122.820 -0.223 0.000 1.898 223 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 223 A C 2.265 179.755 177.584 -0.157 0.000 1.181 223 A CA 1.070 52.948 52.037 -0.264 0.000 0.620 223 A CB -0.692 18.194 19.000 -0.189 0.000 0.819 223 A HN 0.515 nan 8.150 nan 0.000 0.442 224 I N -0.349 120.167 120.570 -0.091 0.000 2.179 224 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 224 I C 2.495 178.576 176.117 -0.060 0.000 1.088 224 I CA 1.917 63.184 61.300 -0.055 0.000 1.357 224 I CB -0.194 37.788 38.000 -0.030 0.000 1.051 224 I HN 0.377 nan 8.210 nan 0.000 0.409 225 K N 1.755 122.112 120.400 -0.071 0.000 2.002 225 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 225 K C 2.140 178.688 176.600 -0.086 0.000 1.048 225 K CA 1.872 58.120 56.287 -0.066 0.000 0.930 225 K CB -0.452 32.012 32.500 -0.060 0.000 0.714 225 K HN 0.222 nan 8.250 nan 0.000 0.438 226 A N 0.109 122.847 122.820 -0.136 0.000 1.917 226 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 226 A C 2.269 179.778 177.584 -0.125 0.000 1.182 226 A CA 2.631 54.570 52.037 -0.164 0.000 0.633 226 A CB -1.424 17.401 19.000 -0.291 0.000 0.819 226 A HN 0.687 nan 8.150 nan 0.000 0.448 227 T N -3.662 110.830 114.554 -0.105 0.000 3.081 227 T HA 0.072 4.422 4.350 -0.001 0.000 0.250 227 T C 1.769 176.467 174.700 -0.004 0.000 1.100 227 T CA 1.135 63.213 62.100 -0.038 0.000 1.038 227 T CB -0.155 68.721 68.868 0.012 0.000 0.962 227 T HN 0.363 nan 8.240 nan 0.000 0.516 228 S N 1.947 117.631 115.700 -0.026 0.000 2.401 228 S HA -0.118 4.351 4.470 -0.001 0.000 0.236 228 S C 2.070 176.664 174.600 -0.010 0.000 1.058 228 S CA 2.021 60.211 58.200 -0.018 0.000 1.151 228 S CB -1.197 61.988 63.200 -0.024 0.000 1.049 228 S HN 0.769 nan 8.310 nan 0.000 0.432 229 G N -1.237 107.556 108.800 -0.012 0.000 3.189 229 G HA2 0.437 4.396 3.960 -0.001 0.000 0.225 229 G HA3 0.437 4.396 3.960 -0.001 0.000 0.225 229 G C 0.963 175.863 174.900 -0.000 0.000 1.159 229 G CA 0.082 45.177 45.100 -0.008 0.000 0.763 229 G HN 0.556 nan 8.290 nan 0.000 0.549 230 I N -2.205 118.373 120.570 0.013 0.000 3.739 230 I HA 0.334 4.504 4.170 -0.001 0.000 0.272 230 I C -0.298 175.878 176.117 0.098 0.000 1.167 230 I CA -0.199 61.121 61.300 0.033 0.000 1.386 230 I CB 0.751 38.754 38.000 0.006 0.000 1.490 230 I HN 0.019 nan 8.210 nan 0.000 0.452 231 Y N 1.676 121.955 120.300 -0.035 0.000 2.341 231 Y HA 0.544 5.094 4.550 -0.001 0.000 0.338 231 Y C -0.028 175.864 175.900 -0.013 0.000 0.965 231 Y CA -0.688 57.403 58.100 -0.015 0.000 1.108 231 Y CB 1.258 39.704 38.460 -0.024 0.000 1.180 231 Y HN -0.069 nan 8.280 nan 0.000 0.458 232 L N 5.374 126.298 121.223 -0.499 0.000 2.858 232 L HA 0.398 4.738 4.340 -0.001 0.000 0.251 232 L C 1.205 177.884 176.870 -0.319 0.000 1.149 232 L CA -0.128 54.538 54.840 -0.289 0.000 0.955 232 L CB 0.178 42.127 42.059 -0.183 0.000 1.289 232 L HN 0.813 nan 8.230 nan 0.000 0.542 233 G N 1.558 110.010 108.800 -0.580 0.000 2.664 233 G HA2 0.295 4.254 3.960 -0.001 0.000 0.242 233 G HA3 0.295 4.254 3.960 -0.001 0.000 0.242 233 G C -2.223 172.651 174.900 -0.044 0.000 1.225 233 G CA -0.482 44.466 45.100 -0.253 0.000 0.849 233 G HN -0.070 nan 8.290 nan 0.000 0.581 234 P HA 0.415 nan 4.420 nan 0.000 0.274 234 P C -0.626 176.693 177.300 0.032 0.000 1.231 234 P CA -0.195 62.911 63.100 0.009 0.000 0.790 234 P CB 1.340 33.040 31.700 -0.000 0.000 0.951 235 A N 1.939 124.775 122.820 0.028 0.000 2.304 235 A HA 0.539 4.858 4.320 -0.001 0.000 0.323 235 A C 0.212 177.815 177.584 0.032 0.000 1.195 235 A CA -0.461 51.597 52.037 0.035 0.000 0.826 235 A CB 0.511 19.532 19.000 0.036 0.000 1.184 235 A HN 0.462 nan 8.150 nan 0.000 0.496 236 S N 3.078 118.801 115.700 0.039 0.000 2.610 236 S HA 0.570 5.040 4.470 -0.001 0.000 0.273 236 S C -2.447 172.259 174.600 0.176 0.000 1.274 236 S CA -0.875 57.371 58.200 0.076 0.000 1.023 236 S CB 0.731 63.917 63.200 -0.023 0.000 0.962 236 S HN 0.666 nan 8.310 nan 0.000 0.523 237 P HA 0.192 nan 4.420 nan 0.000 0.280 237 P C 0.148 177.534 177.300 0.144 0.000 1.244 237 P CA -0.489 62.702 63.100 0.151 0.000 0.784 237 P CB 0.620 32.397 31.700 0.128 0.000 0.913 238 K N 2.615 123.066 120.400 0.086 0.000 2.211 238 K HA -0.193 4.127 4.320 -0.001 0.000 0.203 238 K C 1.522 178.136 176.600 0.022 0.000 1.050 238 K CA 1.517 57.831 56.287 0.045 0.000 0.945 238 K CB -0.338 32.184 32.500 0.037 0.000 0.732 238 K HN 0.341 nan 8.250 nan 0.000 0.451 239 E N 2.208 122.443 120.200 0.058 0.000 2.028 239 E HA -0.235 4.115 4.350 -0.001 0.000 0.191 239 E C 2.042 178.724 176.600 0.137 0.000 0.988 239 E CA 1.649 58.117 56.400 0.113 0.000 0.799 239 E CB -0.220 29.541 29.700 0.101 0.000 0.755 239 E HN 0.531 nan 8.360 nan 0.000 0.447 240 E N -0.260 119.958 120.200 0.031 0.000 2.072 240 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 240 E C 2.074 178.398 176.600 -0.460 0.000 0.985 240 E CA 1.160 57.494 56.400 -0.110 0.000 0.801 240 E CB -0.328 29.384 29.700 0.021 0.000 0.750 240 E HN 0.472 nan 8.360 nan 0.000 0.452 241 C N 0.483 119.424 119.300 -0.598 0.000 2.376 241 C HA -0.208 4.252 4.460 -0.001 0.000 0.275 241 C C 2.875 177.597 174.990 -0.446 0.000 1.200 241 C CA 1.674 60.184 59.018 -0.847 0.000 1.756 241 C CB -1.213 26.325 27.740 -0.338 0.000 2.050 241 C HN 0.604 nan 8.230 nan 0.000 0.460 242 A N -0.220 122.472 122.820 -0.212 0.000 1.908 242 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 242 A C 2.093 179.547 177.584 -0.217 0.000 1.181 242 A CA 1.975 53.946 52.037 -0.111 0.000 0.627 242 A CB -0.844 18.199 19.000 0.071 0.000 0.818 242 A HN 0.668 nan 8.150 nan 0.000 0.445 243 L N -0.186 120.810 121.223 -0.379 0.000 2.046 243 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 243 L C 2.199 178.786 176.870 -0.472 0.000 1.077 243 L CA 2.196 56.670 54.840 -0.609 0.000 0.747 243 L CB -0.573 41.042 42.059 -0.739 0.000 0.896 243 L HN 0.380 nan 8.230 nan 0.000 0.432 244 E N -0.266 119.677 120.200 -0.428 0.000 2.106 244 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 244 E C 2.356 178.787 176.600 -0.282 0.000 0.984 244 E CA 1.405 57.594 56.400 -0.352 0.000 0.806 244 E CB -0.242 29.238 29.700 -0.367 0.000 0.750 244 E HN 0.577 nan 8.360 nan 0.000 0.458 245 I N 2.044 122.455 120.570 -0.265 0.000 2.194 245 I HA -0.274 3.896 4.170 -0.001 0.000 0.246 245 I C 2.622 178.626 176.117 -0.187 0.000 1.093 245 I CA 1.160 62.346 61.300 -0.190 0.000 1.355 245 I CB -0.404 37.505 38.000 -0.151 0.000 1.046 245 I HN 0.157 nan 8.210 nan 0.000 0.413 246 I N -0.993 119.439 120.570 -0.230 0.000 2.617 246 I HA -0.149 4.020 4.170 -0.001 0.000 0.256 246 I C 2.166 178.107 176.117 -0.294 0.000 1.167 246 I CA 1.344 62.524 61.300 -0.201 0.000 1.469 246 I CB -0.560 37.365 38.000 -0.124 0.000 1.098 246 I HN 0.195 nan 8.210 nan 0.000 0.436 247 K N 1.891 121.974 120.400 -0.529 0.000 2.026 247 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 247 K C 2.255 178.718 176.600 -0.227 0.000 1.048 247 K CA 1.651 57.528 56.287 -0.684 0.000 0.929 247 K CB -0.509 31.508 32.500 -0.806 0.000 0.713 247 K HN 0.531 nan 8.250 nan 0.000 0.439 248 G N 0.857 109.553 108.800 -0.175 0.000 2.422 248 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 248 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 248 G C 1.486 176.355 174.900 -0.050 0.000 1.146 248 G CA 1.265 46.314 45.100 -0.085 0.000 0.769 248 G HN 0.228 nan 8.290 nan 0.000 0.547 249 T N 1.545 116.061 114.554 -0.064 0.000 2.777 249 T HA 0.089 4.439 4.350 -0.001 0.000 0.266 249 T C 2.797 177.507 174.700 0.015 0.000 1.040 249 T CA 1.329 63.410 62.100 -0.032 0.000 1.141 249 T CB -0.271 68.568 68.868 -0.047 0.000 0.868 249 T HN 0.356 nan 8.240 nan 0.000 0.444 250 A N 1.187 124.036 122.820 0.049 0.000 1.930 250 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 250 A C 1.942 179.597 177.584 0.119 0.000 1.175 250 A CA 0.998 53.111 52.037 0.125 0.000 0.627 250 A CB -0.593 18.585 19.000 0.296 0.000 0.815 250 A HN 0.348 nan 8.150 nan 0.000 0.443 251 L N -0.467 120.824 121.223 0.113 0.000 2.610 251 L HA 0.105 4.445 4.340 -0.001 0.000 0.232 251 L C 0.813 177.714 176.870 0.051 0.000 1.149 251 L CA 0.774 55.669 54.840 0.091 0.000 0.872 251 L CB -0.977 41.137 42.059 0.091 0.000 0.992 251 L HN 0.444 nan 8.230 nan 0.000 0.447 252 R N -0.686 119.837 120.500 0.039 0.000 3.525 252 R HA -0.221 4.119 4.340 -0.001 0.000 0.276 252 R C 0.087 176.401 176.300 0.023 0.000 1.116 252 R CA 0.287 56.405 56.100 0.030 0.000 0.745 252 R CB -2.344 27.976 30.300 0.034 0.000 1.185 252 R HN 0.513 nan 8.270 nan 0.000 0.454 253 Q N 0.351 120.159 119.800 0.013 0.000 2.373 253 Q HA 0.029 4.369 4.340 -0.001 0.000 0.255 253 Q C 0.704 176.705 176.000 0.001 0.000 0.980 253 Q CA -0.405 55.404 55.803 0.009 0.000 0.882 253 Q CB 0.695 29.434 28.738 0.002 0.000 1.249 253 Q HN 0.043 nan 8.270 nan 0.000 0.438 254 D N 1.303 121.708 120.400 0.009 0.000 2.097 254 D HA -0.103 4.536 4.640 -0.001 0.000 0.195 254 D C -0.209 176.074 176.300 -0.028 0.000 0.989 254 D CA 1.482 55.484 54.000 0.003 0.000 0.827 254 D CB 0.331 41.143 40.800 0.020 0.000 0.966 254 D HN 0.450 nan 8.370 nan 0.000 0.456 255 E N -0.663 119.518 120.200 -0.031 0.000 2.317 255 E HA 0.389 4.739 4.350 -0.001 0.000 0.270 255 E C -0.688 175.840 176.600 -0.119 0.000 0.885 255 E CA -0.748 55.582 56.400 -0.117 0.000 0.760 255 E CB 2.630 32.260 29.700 -0.116 0.000 1.227 255 E HN -0.104 nan 8.360 nan 0.000 0.434 256 M N 2.784 122.236 119.600 -0.246 0.000 2.204 256 M HA 0.340 4.820 4.480 -0.001 0.000 0.293 256 M C -2.160 173.981 176.300 -0.266 0.000 0.994 256 M CA -0.688 54.523 55.300 -0.150 0.000 0.925 256 M CB 0.961 33.492 32.600 -0.114 0.000 1.577 256 M HN 0.578 nan 8.290 nan 0.000 0.439 257 Y N 4.492 124.782 120.300 -0.016 0.000 2.331 257 Y HA 0.378 4.927 4.550 -0.001 0.000 0.338 257 Y C -1.091 174.847 175.900 0.064 0.000 0.976 257 Y CA -0.271 57.823 58.100 -0.010 0.000 1.137 257 Y CB 1.238 39.654 38.460 -0.073 0.000 1.172 257 Y HN 0.550 nan 8.280 nan 0.000 0.478 258 Y N 4.345 124.666 120.300 0.035 0.000 2.594 258 Y HA 0.437 4.986 4.550 -0.001 0.000 0.338 258 Y C -0.173 175.734 175.900 0.012 0.000 1.019 258 Y CA -1.006 57.100 58.100 0.009 0.000 1.306 258 Y CB 0.757 39.203 38.460 -0.024 0.000 1.094 258 Y HN 0.436 nan 8.280 nan 0.000 0.534 259 V N 1.154 120.921 119.914 -0.246 0.000 3.382 259 V HA 0.520 4.640 4.120 -0.001 0.000 0.296 259 V C 0.987 176.932 176.094 -0.249 0.000 1.529 259 V CA 0.357 62.556 62.300 -0.169 0.000 1.048 259 V CB 0.440 32.226 31.823 -0.063 0.000 0.878 259 V HN 1.043 nan 8.190 nan 0.000 0.442 260 G N 0.114 108.684 108.800 -0.384 0.000 2.136 260 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.242 260 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.242 260 G C 0.087 174.853 174.900 -0.224 0.000 0.989 260 G CA 0.742 45.667 45.100 -0.291 0.000 0.682 260 G HN 1.674 nan 8.290 nan 0.000 0.522 261 S N -2.145 113.399 115.700 -0.260 0.000 2.558 261 S HA 0.613 5.082 4.470 -0.001 0.000 0.277 261 S C 0.547 174.997 174.600 -0.250 0.000 1.143 261 S CA 0.340 58.365 58.200 -0.291 0.000 0.865 261 S CB 1.377 64.232 63.200 -0.575 0.000 1.102 261 S HN 0.476 nan 8.310 nan 0.000 0.454 262 R N 1.801 122.238 120.500 -0.104 0.000 2.210 262 R HA 0.195 4.535 4.340 -0.001 0.000 0.203 262 R C 1.626 178.002 176.300 0.127 0.000 1.010 262 R CA 1.296 57.406 56.100 0.015 0.000 1.008 262 R CB -0.029 30.339 30.300 0.114 0.000 0.923 262 R HN 0.846 nan 8.270 nan 0.000 0.469 263 W N -1.418 119.948 121.300 0.111 0.000 2.812 263 W HA 0.128 4.788 4.660 -0.001 0.000 0.263 263 W C 0.937 177.539 176.519 0.139 0.000 1.284 263 W CA -0.043 57.428 57.345 0.210 0.000 1.430 263 W CB -0.630 28.899 29.460 0.115 0.000 1.088 263 W HN -0.207 nan 8.180 nan 0.000 0.623 264 V N 3.341 122.864 119.914 -0.651 0.000 2.282 264 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 264 V C -0.191 175.745 176.094 -0.263 0.000 1.057 264 V CA 2.636 64.613 62.300 -0.539 0.000 1.032 264 V CB -2.123 29.344 31.823 -0.594 0.000 0.645 264 V HN -0.062 nan 8.190 nan 0.000 0.447 265 P HA -0.178 nan 4.420 nan 0.000 0.217 265 P C 1.352 178.301 177.300 -0.584 0.000 1.148 265 P CA 1.555 64.240 63.100 -0.691 0.000 0.828 265 P CB -0.160 31.042 31.700 -0.830 0.000 0.783 266 Y N -0.775 119.411 120.300 -0.190 0.000 2.274 266 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 266 Y C 2.116 177.986 175.900 -0.049 0.000 1.145 266 Y CA 0.785 58.833 58.100 -0.087 0.000 1.203 266 Y CB -0.854 37.616 38.460 0.018 0.000 0.984 266 Y HN -0.107 nan 8.280 nan 0.000 0.533 267 L N -0.569 120.725 121.223 0.119 0.000 2.591 267 L HA -0.014 4.326 4.340 -0.001 0.000 0.228 267 L C 1.327 178.220 176.870 0.038 0.000 1.133 267 L CA 0.514 55.417 54.840 0.104 0.000 0.880 267 L CB -0.192 41.964 42.059 0.162 0.000 1.033 267 L HN 0.347 nan 8.230 nan 0.000 0.450 268 L N -0.766 120.430 121.223 -0.045 0.000 2.609 268 L HA 0.216 4.556 4.340 -0.001 0.000 0.230 268 L C 1.651 178.542 176.870 0.034 0.000 1.087 268 L CA 0.227 55.068 54.840 0.002 0.000 0.874 268 L CB 0.120 42.199 42.059 0.033 0.000 1.114 268 L HN 0.196 nan 8.230 nan 0.000 0.488 269 G N 0.809 109.586 108.800 -0.039 0.000 3.959 269 G HA2 0.000 3.960 3.960 -0.001 0.000 0.298 269 G HA3 0.000 3.960 3.960 -0.001 0.000 0.298 269 G C -0.052 174.876 174.900 0.047 0.000 1.211 269 G CA -0.537 44.582 45.100 0.032 0.000 1.001 269 G HN 0.410 nan 8.290 nan 0.000 0.561 270 N N 1.493 120.225 118.700 0.053 0.000 1.676 270 N HA -0.119 4.620 4.740 -0.001 0.000 0.320 270 N C -1.360 174.185 175.510 0.058 0.000 1.302 270 N CA -0.247 52.837 53.050 0.058 0.000 0.862 270 N CB 0.451 38.975 38.487 0.061 0.000 1.159 270 N HN 0.168 nan 8.380 nan 0.000 0.496 271 P HA -0.168 nan 4.420 nan 0.000 0.217 271 P C 1.539 178.873 177.300 0.056 0.000 1.148 271 P CA 1.923 65.056 63.100 0.054 0.000 0.828 271 P CB -0.154 31.578 31.700 0.053 0.000 0.783 272 G N 1.009 109.843 108.800 0.057 0.000 2.491 272 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 272 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 272 G C 1.809 176.751 174.900 0.070 0.000 1.180 272 G CA 1.428 46.564 45.100 0.060 0.000 0.774 272 G HN 0.309 nan 8.290 nan 0.000 0.562 273 R N 0.864 121.406 120.500 0.069 0.000 2.096 273 R HA -0.059 4.281 4.340 -0.001 0.000 0.240 273 R C 2.381 178.733 176.300 0.087 0.000 1.139 273 R CA 2.121 58.265 56.100 0.074 0.000 0.952 273 R CB -0.507 29.834 30.300 0.067 0.000 0.854 273 R HN 0.349 nan 8.270 nan 0.000 0.436 274 K N 0.112 120.561 120.400 0.082 0.000 2.063 274 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 274 K C 2.210 178.887 176.600 0.128 0.000 1.048 274 K CA 1.990 58.333 56.287 0.093 0.000 0.928 274 K CB -0.300 32.240 32.500 0.066 0.000 0.713 274 K HN 0.251 nan 8.250 nan 0.000 0.442 275 I N 0.545 121.181 120.570 0.111 0.000 2.142 275 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 275 I C 2.550 178.781 176.117 0.190 0.000 1.078 275 I CA 1.056 62.444 61.300 0.147 0.000 1.343 275 I CB -0.151 37.909 38.000 0.099 0.000 1.046 275 I HN 0.154 nan 8.210 nan 0.000 0.405 276 M N 0.710 120.391 119.600 0.135 0.000 2.159 276 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 276 M C 2.023 178.403 176.300 0.134 0.000 1.063 276 M CA 1.808 57.180 55.300 0.120 0.000 1.110 276 M CB -0.491 32.162 32.600 0.089 0.000 1.374 276 M HN 0.113 nan 8.290 nan 0.000 0.411 277 E N -1.475 118.812 120.200 0.145 0.000 2.077 277 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 277 E C 1.820 178.531 176.600 0.184 0.000 0.989 277 E CA 1.468 57.959 56.400 0.151 0.000 0.800 277 E CB -0.377 29.403 29.700 0.133 0.000 0.746 277 E HN 0.564 nan 8.360 nan 0.000 0.452 278 F N 1.190 121.186 119.950 0.076 0.000 2.146 278 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 278 F C 1.820 177.677 175.800 0.094 0.000 1.096 278 F CA 1.121 59.166 58.000 0.076 0.000 1.275 278 F CB -0.010 39.023 39.000 0.055 0.000 1.008 278 F HN -0.094 nan 8.300 nan 0.000 0.480 279 L N -0.625 120.665 121.223 0.111 0.000 2.093 279 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 279 L C 2.463 179.327 176.870 -0.009 0.000 1.085 279 L CA 1.335 56.182 54.840 0.011 0.000 0.755 279 L CB -0.913 41.210 42.059 0.107 0.000 0.904 279 L HN 0.075 nan 8.230 nan 0.000 0.435 280 S N -0.072 115.664 115.700 0.060 0.000 2.423 280 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 280 S C 2.202 176.924 174.600 0.203 0.000 1.014 280 S CA 0.908 59.170 58.200 0.104 0.000 0.965 280 S CB -0.145 63.135 63.200 0.133 0.000 0.785 280 S HN 0.475 nan 8.310 nan 0.000 0.495 281 A N 1.733 124.661 122.820 0.181 0.000 1.908 281 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 281 A C 2.215 180.023 177.584 0.373 0.000 1.181 281 A CA 1.663 53.888 52.037 0.313 0.000 0.627 281 A CB -0.953 18.117 19.000 0.116 0.000 0.818 281 A HN 0.533 nan 8.150 nan 0.000 0.445 282 A N -0.876 122.018 122.820 0.124 0.000 2.239 282 A HA 0.027 4.346 4.320 -0.001 0.000 0.209 282 A C 1.622 179.256 177.584 0.083 0.000 1.171 282 A CA 1.017 53.116 52.037 0.103 0.000 0.768 282 A CB -0.270 18.721 19.000 -0.016 0.000 0.790 282 A HN 0.511 nan 8.150 nan 0.000 0.478 283 E N -1.199 119.052 120.200 0.085 0.000 2.400 283 E HA 0.048 4.397 4.350 -0.001 0.000 0.195 283 E C -0.540 175.954 176.600 -0.178 0.000 1.012 283 E CA 0.076 56.446 56.400 -0.049 0.000 0.875 283 E CB 0.013 29.654 29.700 -0.098 0.000 0.859 283 E HN 0.707 nan 8.360 nan 0.000 0.498 284 Y N 1.125 121.221 120.300 -0.341 0.000 2.300 284 Y HA 0.111 4.661 4.550 -0.000 0.000 0.328 284 Y C 1.146 176.723 175.900 -0.538 0.000 1.270 284 Y CA -0.435 57.287 58.100 -0.630 0.000 1.352 284 Y CB 0.394 37.998 38.460 -1.426 0.000 1.286 284 Y HN -0.193 nan 8.280 nan 0.000 0.536 285 N N 1.852 120.390 118.700 -0.270 0.000 2.645 285 N HA 0.008 4.748 4.740 -0.001 0.000 0.233 285 N C -0.210 175.230 175.510 -0.116 0.000 1.058 285 N CA -0.204 52.764 53.050 -0.137 0.000 0.942 285 N CB 0.005 38.446 38.487 -0.077 0.000 1.210 285 N HN 0.740 nan 8.380 nan 0.000 0.512 286 W N 1.796 123.143 121.300 0.078 0.000 2.436 286 W HA -0.039 4.621 4.660 -0.000 0.000 0.284 286 W C 1.544 178.079 176.519 0.027 0.000 1.225 286 W CA -0.120 57.250 57.345 0.042 0.000 1.271 286 W CB 0.288 29.751 29.460 0.004 0.000 1.114 286 W HN 0.411 nan 8.180 nan 0.000 0.559 287 D N 0.282 120.810 120.400 0.213 0.000 2.106 287 D HA -0.220 4.420 4.640 -0.001 0.000 0.191 287 D C 1.722 178.082 176.300 0.099 0.000 0.997 287 D CA 1.519 55.596 54.000 0.127 0.000 0.834 287 D CB -0.682 40.169 40.800 0.084 0.000 0.956 287 D HN 0.094 nan 8.370 nan 0.000 0.448 288 N N -0.054 118.691 118.700 0.075 0.000 2.106 288 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 288 N C 2.070 177.627 175.510 0.078 0.000 1.029 288 N CA 0.395 53.479 53.050 0.057 0.000 0.848 288 N CB -0.590 37.915 38.487 0.030 0.000 1.007 288 N HN 0.055 nan 8.380 nan 0.000 0.423 289 V N 1.671 121.639 119.914 0.090 0.000 2.252 289 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 289 V C 2.345 178.535 176.094 0.159 0.000 1.056 289 V CA 1.426 63.802 62.300 0.127 0.000 1.022 289 V CB -0.554 31.346 31.823 0.129 0.000 0.641 289 V HN 0.245 nan 8.190 nan 0.000 0.445 290 L N 0.461 121.795 121.223 0.186 0.000 2.156 290 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 290 L C 2.637 179.545 176.870 0.062 0.000 1.095 290 L CA 1.684 56.603 54.840 0.133 0.000 0.770 290 L CB -0.525 41.611 42.059 0.128 0.000 0.914 290 L HN 0.557 nan 8.230 nan 0.000 0.439 291 S N -0.903 114.825 115.700 0.047 0.000 2.436 291 S HA -0.083 4.387 4.470 -0.001 0.000 0.228 291 S C 1.753 176.318 174.600 -0.058 0.000 1.014 291 S CA 0.671 58.866 58.200 -0.008 0.000 0.950 291 S CB -0.275 62.924 63.200 -0.002 0.000 0.784 291 S HN 0.351 nan 8.310 nan 0.000 0.504 292 N N 2.070 120.772 118.700 0.004 0.000 2.142 292 N HA -0.061 4.679 4.740 -0.001 0.000 0.186 292 N C 1.715 177.230 175.510 0.007 0.000 1.023 292 N CA 1.561 54.629 53.050 0.029 0.000 0.852 292 N CB -0.652 37.948 38.487 0.188 0.000 0.998 292 N HN 0.659 nan 8.380 nan 0.000 0.424 293 E N 1.352 121.582 120.200 0.050 0.000 2.085 293 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 293 E C 1.741 178.330 176.600 -0.018 0.000 0.994 293 E CA 1.360 57.791 56.400 0.051 0.000 0.801 293 E CB -0.048 29.695 29.700 0.071 0.000 0.743 293 E HN 0.202 nan 8.360 nan 0.000 0.453 294 K N -0.262 120.101 120.400 -0.062 0.000 2.155 294 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 294 K C 2.164 178.664 176.600 -0.167 0.000 1.052 294 K CA 0.862 57.098 56.287 -0.085 0.000 0.948 294 K CB -0.106 32.353 32.500 -0.067 0.000 0.728 294 K HN 0.266 nan 8.250 nan 0.000 0.448 295 L N 0.115 121.129 121.223 -0.349 0.000 2.131 295 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 295 L C 0.387 176.940 176.870 -0.529 0.000 1.087 295 L CA 1.016 55.508 54.840 -0.579 0.000 0.767 295 L CB 0.125 41.619 42.059 -0.942 0.000 0.917 295 L HN 0.107 nan 8.230 nan 0.000 0.441 296 Y N -1.943 118.371 120.300 0.023 0.000 2.944 296 Y HA 0.633 5.182 4.550 -0.000 0.000 0.312 296 Y C 0.832 176.748 175.900 0.027 0.000 1.417 296 Y CA -0.679 57.434 58.100 0.022 0.000 1.105 296 Y CB -0.343 38.130 38.460 0.022 0.000 1.364 296 Y HN 0.053 nan 8.280 nan 0.000 0.540 297 G N 0.000 108.947 108.800 0.246 0.000 5.446 297 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 297 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 297 G CA 0.000 45.188 45.100 0.147 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925