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 1xtt_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.195 177.300 -0.175 0.000 1.155 2 P CA 0.000 62.920 63.100 -0.301 0.000 0.800 2 P CB 0.000 31.467 31.700 -0.388 0.000 0.726 3 L N 1.858 122.919 121.223 -0.269 0.000 2.307 3 L HA 0.590 4.932 4.340 0.002 0.000 0.284 3 L C -1.471 175.164 176.870 -0.393 0.000 1.023 3 L CA -0.408 54.316 54.840 -0.193 0.000 0.810 3 L CB 0.807 42.773 42.059 -0.155 0.000 1.231 3 L HN 0.278 nan 8.230 nan 0.000 0.423 4 Y N 4.605 124.673 120.300 -0.387 0.000 2.447 4 Y HA 0.480 5.032 4.550 0.004 0.000 0.325 4 Y C -0.316 175.405 175.900 -0.299 0.000 0.976 4 Y CA -0.818 56.982 58.100 -0.499 0.000 1.280 4 Y CB 1.669 39.380 38.460 -1.248 0.000 1.104 4 Y HN 0.261 nan 8.280 nan 0.000 0.486 5 V N 5.665 125.546 119.914 -0.054 0.000 2.348 5 V HA 0.215 4.336 4.120 0.002 0.000 0.270 5 V C 0.075 176.203 176.094 0.057 0.000 1.037 5 V CA -0.530 61.778 62.300 0.012 0.000 0.872 5 V CB 0.579 32.399 31.823 -0.005 0.000 1.002 5 V HN 0.481 nan 8.190 nan 0.000 0.464 6 I N 5.793 126.431 120.570 0.113 0.000 2.224 6 I HA 0.244 4.415 4.170 0.002 0.000 0.293 6 I C 0.279 176.458 176.117 0.104 0.000 1.155 6 I CA -0.321 61.063 61.300 0.141 0.000 1.297 6 I CB 0.249 38.377 38.000 0.213 0.000 1.487 6 I HN 0.691 nan 8.210 nan 0.000 0.564 7 D N 4.478 124.925 120.400 0.078 0.000 3.018 7 D HA 0.165 4.807 4.640 0.002 0.000 0.331 7 D C 0.178 176.513 176.300 0.058 0.000 1.334 7 D CA -0.559 53.478 54.000 0.062 0.000 0.900 7 D CB 0.514 41.341 40.800 0.045 0.000 1.059 7 D HN 0.018 nan 8.370 nan 0.000 0.498 8 K N 0.695 121.135 120.400 0.068 0.000 2.107 8 K HA 0.268 4.590 4.320 0.002 0.000 0.251 8 K C -1.619 175.013 176.600 0.054 0.000 1.012 8 K CA -2.054 54.269 56.287 0.060 0.000 0.920 8 K CB 0.533 33.073 32.500 0.068 0.000 1.033 8 K HN -0.139 nan 8.250 nan 0.000 0.478 9 P HA -0.205 nan 4.420 nan 0.000 0.217 9 P C 1.416 178.754 177.300 0.063 0.000 1.158 9 P CA 1.056 64.184 63.100 0.046 0.000 0.887 9 P CB 0.107 31.821 31.700 0.023 0.000 0.792 10 I N -0.732 119.862 120.570 0.039 0.000 2.315 10 I HA -0.182 3.989 4.170 0.002 0.000 0.248 10 I C 1.977 178.148 176.117 0.089 0.000 1.117 10 I CA 2.004 63.331 61.300 0.044 0.000 1.404 10 I CB -1.179 36.818 38.000 -0.006 0.000 1.071 10 I HN 0.023 nan 8.210 nan 0.000 0.419 11 T N -1.808 112.788 114.554 0.070 0.000 2.857 11 T HA -0.096 4.256 4.350 0.002 0.000 0.266 11 T C 1.999 176.737 174.700 0.064 0.000 1.048 11 T CA 1.208 63.347 62.100 0.065 0.000 1.139 11 T CB -0.782 68.128 68.868 0.070 0.000 0.874 11 T HN 0.351 nan 8.240 nan 0.000 0.455 12 L N 0.174 121.440 121.223 0.072 0.000 2.156 12 L HA 0.014 4.356 4.340 0.002 0.000 0.208 12 L C 2.817 179.725 176.870 0.063 0.000 1.095 12 L CA 1.739 56.614 54.840 0.059 0.000 0.770 12 L CB -0.703 41.391 42.059 0.058 0.000 0.914 12 L HN 0.401 nan 8.230 nan 0.000 0.439 13 H N 0.577 119.650 119.070 0.005 0.000 2.321 13 H HA -0.145 4.412 4.556 0.002 0.000 0.300 13 H C 2.211 177.535 175.328 -0.007 0.000 1.087 13 H CA 1.876 57.924 56.048 0.001 0.000 1.319 13 H CB 0.042 29.803 29.762 -0.002 0.000 1.379 13 H HN 0.163 nan 8.280 nan 0.000 0.501 14 I N -0.283 120.319 120.570 0.054 0.000 2.179 14 I HA -0.209 3.963 4.170 0.002 0.000 0.242 14 I C 2.291 178.355 176.117 -0.088 0.000 1.088 14 I CA 0.932 62.216 61.300 -0.027 0.000 1.357 14 I CB -0.247 37.761 38.000 0.014 0.000 1.051 14 I HN 0.299 nan 8.210 nan 0.000 0.409 15 L N 0.554 121.748 121.223 -0.048 0.000 2.079 15 L HA -0.204 4.138 4.340 0.002 0.000 0.210 15 L C 2.413 179.252 176.870 -0.053 0.000 1.081 15 L CA 2.078 56.891 54.840 -0.046 0.000 0.752 15 L CB -0.963 41.092 42.059 -0.006 0.000 0.896 15 L HN 0.165 nan 8.230 nan 0.000 0.433 16 T N -0.690 113.818 114.554 -0.075 0.000 2.788 16 T HA -0.167 4.184 4.350 0.002 0.000 0.268 16 T C 1.803 176.452 174.700 -0.085 0.000 1.044 16 T CA 1.448 63.501 62.100 -0.078 0.000 1.139 16 T CB -0.147 68.656 68.868 -0.110 0.000 0.867 16 T HN 0.414 nan 8.240 nan 0.000 0.454 17 Q N 0.856 120.575 119.800 -0.135 0.000 2.079 17 Q HA 0.090 4.431 4.340 0.002 0.000 0.200 17 Q C 2.484 178.471 176.000 -0.021 0.000 0.974 17 Q CA 0.991 56.739 55.803 -0.090 0.000 0.840 17 Q CB -0.742 27.923 28.738 -0.122 0.000 0.898 17 Q HN 0.486 nan 8.270 nan 0.000 0.430 18 L N 0.139 121.325 121.223 -0.062 0.000 2.093 18 L HA -0.147 4.195 4.340 0.002 0.000 0.208 18 L C 2.643 179.619 176.870 0.176 0.000 1.085 18 L CA 1.113 55.943 54.840 -0.016 0.000 0.755 18 L CB -0.332 41.601 42.059 -0.210 0.000 0.904 18 L HN 0.187 nan 8.230 nan 0.000 0.435 19 R N -0.299 120.246 120.500 0.075 0.000 2.075 19 R HA -0.100 4.242 4.340 0.002 0.000 0.232 19 R C 0.631 176.949 176.300 0.030 0.000 1.126 19 R CA 0.416 56.555 56.100 0.065 0.000 0.963 19 R CB -0.423 29.892 30.300 0.026 0.000 0.858 19 R HN 0.209 nan 8.270 nan 0.000 0.435 20 D N 2.026 122.433 120.400 0.012 0.000 2.570 20 D HA -0.099 4.542 4.640 0.002 0.000 0.243 20 D C 0.831 177.088 176.300 -0.071 0.000 1.171 20 D CA 0.470 54.452 54.000 -0.030 0.000 0.879 20 D CB 0.733 41.546 40.800 0.022 0.000 1.143 20 D HN 0.240 nan 8.370 nan 0.000 0.511 21 K N 3.259 123.515 120.400 -0.240 0.000 2.360 21 K HA -0.193 4.128 4.320 0.002 0.000 0.201 21 K C 1.166 177.623 176.600 -0.239 0.000 1.046 21 K CA 1.176 57.291 56.287 -0.286 0.000 0.945 21 K CB -0.242 32.007 32.500 -0.419 0.000 0.750 21 K HN 0.523 nan 8.250 nan 0.000 0.464 22 Y N 1.851 122.160 120.300 0.016 0.000 2.511 22 Y HA 0.065 4.617 4.550 0.002 0.000 0.279 22 Y C 0.449 176.361 175.900 0.021 0.000 1.157 22 Y CA -0.383 57.724 58.100 0.012 0.000 1.300 22 Y CB 0.404 38.869 38.460 0.009 0.000 1.052 22 Y HN -0.082 nan 8.280 nan 0.000 0.529 23 T N 2.355 116.996 114.554 0.146 0.000 2.752 23 T HA 0.044 4.396 4.350 0.002 0.000 0.295 23 T C -0.067 174.702 174.700 0.114 0.000 0.923 23 T CA -0.693 61.485 62.100 0.130 0.000 1.112 23 T CB 0.076 69.032 68.868 0.146 0.000 0.884 23 T HN 0.273 nan 8.240 nan 0.000 0.525 24 D N 2.907 123.363 120.400 0.093 0.000 2.393 24 D HA 0.073 4.715 4.640 0.002 0.000 0.246 24 D C 1.269 177.609 176.300 0.067 0.000 1.275 24 D CA -0.457 53.580 54.000 0.062 0.000 0.979 24 D CB 0.558 41.388 40.800 0.050 0.000 1.101 24 D HN 0.192 nan 8.370 nan 0.000 0.505 25 Q N -0.458 119.356 119.800 0.023 0.000 2.050 25 Q HA -0.025 4.316 4.340 0.002 0.000 0.202 25 Q C 2.059 178.085 176.000 0.044 0.000 0.980 25 Q CA 1.355 57.160 55.803 0.003 0.000 0.840 25 Q CB -0.447 28.277 28.738 -0.023 0.000 0.898 25 Q HN 0.585 nan 8.270 nan 0.000 0.424 26 I N 0.630 121.225 120.570 0.041 0.000 2.163 26 I HA -0.322 3.850 4.170 0.002 0.000 0.243 26 I C 1.632 177.775 176.117 0.044 0.000 1.085 26 I CA 1.170 62.493 61.300 0.039 0.000 1.347 26 I CB -0.333 37.687 38.000 0.034 0.000 1.044 26 I HN 0.275 nan 8.210 nan 0.000 0.408 27 N N 0.242 118.977 118.700 0.058 0.000 2.331 27 N HA -0.143 4.599 4.740 0.002 0.000 0.180 27 N C 1.734 177.273 175.510 0.049 0.000 1.019 27 N CA 1.037 54.114 53.050 0.046 0.000 0.881 27 N CB -0.260 38.256 38.487 0.049 0.000 0.972 27 N HN 0.285 nan 8.380 nan 0.000 0.435 28 F N 2.428 122.346 119.950 -0.054 0.000 2.113 28 F HA -0.029 4.499 4.527 0.001 0.000 0.297 28 F C 2.374 178.120 175.800 -0.090 0.000 1.103 28 F CA 1.219 59.177 58.000 -0.070 0.000 1.248 28 F CB 0.069 39.014 39.000 -0.090 0.000 0.999 28 F HN -0.130 nan 8.300 nan 0.000 0.475 29 R N 0.339 120.885 120.500 0.076 0.000 2.081 29 R HA -0.193 4.149 4.340 0.002 0.000 0.235 29 R C 2.340 178.598 176.300 -0.071 0.000 1.131 29 R CA 1.701 57.781 56.100 -0.034 0.000 0.960 29 R CB -0.546 29.728 30.300 -0.044 0.000 0.856 29 R HN 0.279 nan 8.270 nan 0.000 0.436 30 K N 0.769 121.142 120.400 -0.045 0.000 2.032 30 K HA -0.154 4.167 4.320 0.002 0.000 0.209 30 K C 1.730 178.283 176.600 -0.078 0.000 1.048 30 K CA 1.578 57.839 56.287 -0.043 0.000 0.927 30 K CB -0.014 32.474 32.500 -0.020 0.000 0.712 30 K HN 0.127 nan 8.250 nan 0.000 0.441 31 N N 0.818 119.444 118.700 -0.125 0.000 2.270 31 N HA -0.135 4.606 4.740 0.002 0.000 0.181 31 N C 1.723 177.115 175.510 -0.195 0.000 1.016 31 N CA 0.702 53.661 53.050 -0.152 0.000 0.870 31 N CB -0.117 38.260 38.487 -0.184 0.000 0.979 31 N HN 0.159 nan 8.380 nan 0.000 0.431 32 L N 1.155 122.212 121.223 -0.277 0.000 2.093 32 L HA -0.022 4.320 4.340 0.002 0.000 0.208 32 L C 2.046 178.849 176.870 -0.112 0.000 1.085 32 L CA 1.101 55.797 54.840 -0.240 0.000 0.755 32 L CB -0.525 41.364 42.059 -0.283 0.000 0.904 32 L HN -0.150 nan 8.230 nan 0.000 0.435 33 V N -0.182 119.681 119.914 -0.084 0.000 2.343 33 V HA -0.282 3.840 4.120 0.002 0.000 0.247 33 V C 2.705 178.769 176.094 -0.050 0.000 1.051 33 V CA 1.945 64.218 62.300 -0.046 0.000 1.036 33 V CB -0.649 31.156 31.823 -0.030 0.000 0.654 33 V HN 0.442 nan 8.190 nan 0.000 0.451 34 R N -0.377 120.088 120.500 -0.059 0.000 2.091 34 R HA -0.120 4.222 4.340 0.002 0.000 0.238 34 R C 2.268 178.542 176.300 -0.044 0.000 1.136 34 R CA 1.448 57.517 56.100 -0.051 0.000 0.959 34 R CB -0.406 29.867 30.300 -0.046 0.000 0.856 34 R HN 0.422 nan 8.270 nan 0.000 0.437 35 L N -0.629 120.565 121.223 -0.048 0.000 2.141 35 L HA -0.057 4.284 4.340 0.002 0.000 0.209 35 L C 2.485 179.348 176.870 -0.012 0.000 1.094 35 L CA 1.103 55.929 54.840 -0.024 0.000 0.763 35 L CB -0.623 41.415 42.059 -0.034 0.000 0.908 35 L HN 0.386 nan 8.230 nan 0.000 0.437 36 G N -0.092 108.693 108.800 -0.025 0.000 2.402 36 G HA2 -0.219 3.743 3.960 0.002 0.000 0.216 36 G HA3 -0.219 3.743 3.960 0.002 0.000 0.216 36 G C 1.746 176.619 174.900 -0.044 0.000 1.162 36 G CA 0.318 45.407 45.100 -0.019 0.000 0.777 36 G HN 0.269 nan 8.290 nan 0.000 0.539 37 R N -0.160 120.306 120.500 -0.057 0.000 2.073 37 R HA 0.072 4.414 4.340 0.002 0.000 0.234 37 R C 2.592 178.857 176.300 -0.058 0.000 1.134 37 R CA 1.150 57.199 56.100 -0.086 0.000 0.952 37 R CB -0.406 29.843 30.300 -0.085 0.000 0.850 37 R HN 0.360 nan 8.270 nan 0.000 0.433 38 I N 0.881 121.438 120.570 -0.023 0.000 2.226 38 I HA -0.289 3.882 4.170 0.002 0.000 0.245 38 I C 2.176 178.350 176.117 0.096 0.000 1.100 38 I CA 1.329 62.652 61.300 0.039 0.000 1.374 38 I CB -0.217 37.803 38.000 0.034 0.000 1.057 38 I HN 0.150 nan 8.210 nan 0.000 0.413 39 L N 0.241 121.493 121.223 0.049 0.000 2.141 39 L HA -0.100 4.241 4.340 0.002 0.000 0.209 39 L C 2.628 179.448 176.870 -0.084 0.000 1.094 39 L CA 1.284 56.143 54.840 0.033 0.000 0.763 39 L CB -0.989 41.094 42.059 0.041 0.000 0.908 39 L HN 0.312 nan 8.230 nan 0.000 0.437 40 G N -0.832 107.908 108.800 -0.099 0.000 2.402 40 G HA2 -0.346 3.615 3.960 0.002 0.000 0.216 40 G HA3 -0.346 3.615 3.960 0.002 0.000 0.216 40 G C 1.473 176.222 174.900 -0.253 0.000 1.162 40 G CA 0.683 45.635 45.100 -0.246 0.000 0.777 40 G HN 0.343 nan 8.290 nan 0.000 0.539 41 Y N 1.658 121.809 120.300 -0.249 0.000 2.128 41 Y HA -0.126 4.425 4.550 0.001 0.000 0.284 41 Y C 2.777 178.628 175.900 -0.083 0.000 1.154 41 Y CA 2.130 60.129 58.100 -0.168 0.000 1.149 41 Y CB -0.026 38.367 38.460 -0.111 0.000 0.976 41 Y HN 0.173 nan 8.280 nan 0.000 0.505 42 E N 0.428 120.593 120.200 -0.058 0.000 2.077 42 E HA -0.190 4.161 4.350 0.002 0.000 0.193 42 E C 2.424 178.962 176.600 -0.104 0.000 0.989 42 E CA 1.584 57.965 56.400 -0.032 0.000 0.800 42 E CB -0.447 29.414 29.700 0.267 0.000 0.746 42 E HN 0.614 nan 8.360 nan 0.000 0.452 43 I N 1.108 121.460 120.570 -0.364 0.000 2.226 43 I HA -0.245 3.926 4.170 0.002 0.000 0.245 43 I C 2.310 178.259 176.117 -0.280 0.000 1.100 43 I CA 0.835 61.766 61.300 -0.614 0.000 1.374 43 I CB -0.177 37.337 38.000 -0.811 0.000 1.057 43 I HN -0.035 nan 8.210 nan 0.000 0.413 44 S N 0.923 116.545 115.700 -0.131 0.000 2.383 44 S HA -0.162 4.309 4.470 0.002 0.000 0.229 44 S C 1.542 176.086 174.600 -0.093 0.000 1.030 44 S CA 1.226 59.396 58.200 -0.051 0.000 1.002 44 S CB -0.391 62.755 63.200 -0.089 0.000 0.829 44 S HN 0.458 nan 8.310 nan 0.000 0.467 45 N N 1.106 119.709 118.700 -0.162 0.000 2.571 45 N HA -0.016 4.725 4.740 0.002 0.000 0.189 45 N C 1.389 176.932 175.510 0.056 0.000 1.154 45 N CA 1.153 54.143 53.050 -0.099 0.000 0.907 45 N CB -0.112 38.262 38.487 -0.189 0.000 0.977 45 N HN 0.689 nan 8.380 nan 0.000 0.449 46 T N -3.271 111.331 114.554 0.081 0.000 3.010 46 T HA 0.268 4.620 4.350 0.002 0.000 0.257 46 T C 0.814 175.605 174.700 0.151 0.000 1.020 46 T CA -0.270 61.939 62.100 0.183 0.000 0.938 46 T CB 0.258 69.279 68.868 0.256 0.000 1.049 46 T HN -0.092 nan 8.240 nan 0.000 0.522 47 L N 2.345 123.621 121.223 0.089 0.000 2.452 47 L HA 0.306 4.647 4.340 0.002 0.000 0.267 47 L C 0.312 177.261 176.870 0.130 0.000 1.188 47 L CA -0.579 54.302 54.840 0.069 0.000 0.821 47 L CB 0.301 42.369 42.059 0.014 0.000 1.102 47 L HN 0.223 nan 8.230 nan 0.000 0.470 48 D N 0.610 121.048 120.400 0.064 0.000 2.399 48 D HA 0.246 4.887 4.640 0.002 0.000 0.241 48 D C -0.774 175.582 176.300 0.092 0.000 1.133 48 D CA 0.551 54.559 54.000 0.014 0.000 0.890 48 D CB 1.045 41.828 40.800 -0.028 0.000 1.201 48 D HN 0.338 nan 8.370 nan 0.000 0.432 49 Y N -2.119 118.187 120.300 0.011 0.000 2.625 49 Y HA 0.563 5.115 4.550 0.002 0.000 0.338 49 Y C -0.950 174.956 175.900 0.009 0.000 1.123 49 Y CA -1.160 56.944 58.100 0.007 0.000 1.046 49 Y CB 1.096 39.560 38.460 0.008 0.000 1.299 49 Y HN 0.175 nan 8.280 nan 0.000 0.464 50 E N 2.100 122.431 120.200 0.219 0.000 2.277 50 E HA 0.558 4.909 4.350 0.002 0.000 0.266 50 E C -1.224 175.495 176.600 0.199 0.000 0.901 50 E CA -1.041 55.431 56.400 0.120 0.000 0.782 50 E CB 3.054 32.789 29.700 0.058 0.000 1.228 50 E HN 0.585 nan 8.360 nan 0.000 0.424 51 I N 2.711 123.364 120.570 0.139 0.000 2.371 51 I HA 0.185 4.357 4.170 0.002 0.000 0.290 51 I C 0.192 176.352 176.117 0.072 0.000 1.028 51 I CA -0.544 60.830 61.300 0.123 0.000 1.345 51 I CB 0.672 38.733 38.000 0.102 0.000 1.407 51 I HN 0.301 nan 8.210 nan 0.000 0.501 52 V N 2.534 122.483 119.914 0.059 0.000 3.181 52 V HA 0.618 4.739 4.120 0.002 0.000 0.314 52 V C -0.631 175.480 176.094 0.029 0.000 1.173 52 V CA -0.794 61.529 62.300 0.039 0.000 1.052 52 V CB 1.927 33.770 31.823 0.035 0.000 1.123 52 V HN 0.779 nan 8.190 nan 0.000 0.454 53 E N -0.233 119.980 120.200 0.022 0.000 2.199 53 E HA 0.687 5.038 4.350 0.002 0.000 0.269 53 E C -1.850 174.758 176.600 0.013 0.000 0.899 53 E CA -0.731 55.679 56.400 0.017 0.000 0.772 53 E CB 2.274 31.982 29.700 0.014 0.000 1.155 53 E HN 0.828 nan 8.360 nan 0.000 0.408 54 V N 3.718 123.639 119.914 0.011 0.000 2.760 54 V HA 0.363 4.484 4.120 0.002 0.000 0.309 54 V C -1.447 174.650 176.094 0.006 0.000 1.077 54 V CA -0.539 61.766 62.300 0.008 0.000 0.910 54 V CB 2.027 33.854 31.823 0.007 0.000 1.008 54 V HN 0.771 nan 8.190 nan 0.000 0.424 55 E N 3.900 124.103 120.200 0.005 0.000 2.200 55 E HA 0.447 4.798 4.350 0.002 0.000 0.283 55 E C -0.096 176.505 176.600 0.003 0.000 1.015 55 E CA -0.356 56.047 56.400 0.004 0.000 0.819 55 E CB 1.568 31.271 29.700 0.004 0.000 1.081 55 E HN 0.872 nan 8.360 nan 0.000 0.397 56 T N -0.386 114.170 114.554 0.002 0.000 2.881 56 T HA 0.248 4.600 4.350 0.002 0.000 0.278 56 T C -1.846 172.854 174.700 0.001 0.000 0.982 56 T CA -1.938 60.163 62.100 0.001 0.000 0.989 56 T CB 1.197 70.065 68.868 0.001 0.000 1.058 56 T HN 0.065 nan 8.240 nan 0.000 0.529 57 P HA 0.070 nan 4.420 nan 0.000 0.225 57 P C 1.078 178.378 177.300 0.000 0.000 1.148 57 P CA 0.344 63.444 63.100 -0.000 0.000 0.779 57 P CB 0.020 31.719 31.700 -0.001 0.000 0.780 58 L N -1.684 119.539 121.223 0.000 0.000 2.650 58 L HA 0.183 4.524 4.340 0.002 0.000 0.235 58 L C 1.522 178.392 176.870 0.001 0.000 1.149 58 L CA 1.304 56.145 54.840 0.001 0.000 0.887 58 L CB -1.764 40.296 42.059 0.001 0.000 1.021 58 L HN 0.187 nan 8.230 nan 0.000 0.441 59 G N 0.566 109.366 108.800 0.001 0.000 2.153 59 G HA2 -0.257 3.705 3.960 0.002 0.000 0.252 59 G HA3 -0.257 3.705 3.960 0.002 0.000 0.252 59 G C 0.368 175.269 174.900 0.002 0.000 0.994 59 G CA 0.542 45.643 45.100 0.002 0.000 0.698 59 G HN 0.365 nan 8.290 nan 0.000 0.521 60 V N -3.855 116.061 119.914 0.003 0.000 2.919 60 V HA 0.889 5.011 4.120 0.002 0.000 0.316 60 V C 0.041 176.138 176.094 0.004 0.000 1.077 60 V CA -1.722 60.580 62.300 0.003 0.000 0.977 60 V CB 1.891 33.716 31.823 0.003 0.000 1.039 60 V HN 0.228 nan 8.190 nan 0.000 0.441 61 K N 1.190 121.592 120.400 0.005 0.000 2.123 61 K HA 0.764 5.085 4.320 0.002 0.000 0.259 61 K C -0.526 176.078 176.600 0.007 0.000 0.960 61 K CA -0.407 55.884 56.287 0.006 0.000 0.872 61 K CB 1.910 34.414 32.500 0.007 0.000 1.079 61 K HN 0.966 nan 8.250 nan 0.000 0.440 62 T N 0.443 115.001 114.554 0.008 0.000 2.821 62 T HA 0.230 4.582 4.350 0.002 0.000 0.306 62 T C -1.424 173.283 174.700 0.012 0.000 1.313 62 T CA -0.906 61.199 62.100 0.009 0.000 1.012 62 T CB 1.007 69.879 68.868 0.007 0.000 1.298 62 T HN 0.247 nan 8.240 nan 0.000 0.502 63 K N 1.308 121.717 120.400 0.014 0.000 2.295 63 K HA 0.589 4.910 4.320 0.002 0.000 0.270 63 K C 0.476 177.086 176.600 0.017 0.000 1.011 63 K CA -0.102 56.197 56.287 0.020 0.000 0.953 63 K CB 0.924 33.439 32.500 0.025 0.000 0.956 63 K HN 0.809 nan 8.250 nan 0.000 0.477 64 G N -0.240 108.573 108.800 0.022 0.000 2.788 64 G HA2 0.581 4.542 3.960 0.002 0.000 0.293 64 G HA3 0.581 4.542 3.960 0.002 0.000 0.293 64 G C -1.481 173.434 174.900 0.024 0.000 1.392 64 G CA -0.510 44.598 45.100 0.013 0.000 0.810 64 G HN 0.306 nan 8.290 nan 0.000 0.508 65 V N 0.069 119.985 119.914 0.003 0.000 2.823 65 V HA 0.654 4.776 4.120 0.002 0.000 0.312 65 V C -1.368 174.739 176.094 0.021 0.000 1.072 65 V CA -0.523 61.782 62.300 0.009 0.000 0.937 65 V CB 2.154 33.900 31.823 -0.129 0.000 1.013 65 V HN 0.812 nan 8.190 nan 0.000 0.430 66 D N 2.781 123.227 120.400 0.076 0.000 2.476 66 D HA 0.399 5.040 4.640 0.002 0.000 0.251 66 D C -0.598 175.765 176.300 0.105 0.000 1.291 66 D CA -0.294 53.745 54.000 0.065 0.000 0.939 66 D CB 1.151 41.984 40.800 0.055 0.000 1.221 66 D HN 0.427 nan 8.370 nan 0.000 0.567 67 I N 4.466 125.084 120.570 0.080 0.000 2.227 67 I HA 0.057 4.228 4.170 0.002 0.000 0.297 67 I C 1.866 178.022 176.117 0.066 0.000 1.173 67 I CA -0.111 61.251 61.300 0.104 0.000 1.356 67 I CB 0.287 38.331 38.000 0.073 0.000 1.485 67 I HN 0.510 nan 8.210 nan 0.000 0.604 68 T N -0.517 114.073 114.554 0.060 0.000 2.778 68 T HA -0.223 4.128 4.350 0.002 0.000 0.269 68 T C 1.254 175.964 174.700 0.017 0.000 1.050 68 T CA 1.303 63.422 62.100 0.033 0.000 1.137 68 T CB -0.199 68.683 68.868 0.024 0.000 0.860 68 T HN 0.377 nan 8.240 nan 0.000 0.468 69 D N 0.970 121.378 120.400 0.012 0.000 2.384 69 D HA 0.085 4.727 4.640 0.002 0.000 0.222 69 D C 1.765 178.044 176.300 -0.036 0.000 0.976 69 D CA 0.196 54.183 54.000 -0.020 0.000 0.915 69 D CB -0.400 40.380 40.800 -0.033 0.000 0.896 69 D HN 0.434 nan 8.370 nan 0.000 0.523 70 L N -0.075 121.154 121.223 0.011 0.000 2.265 70 L HA -0.142 4.199 4.340 0.002 0.000 0.215 70 L C 1.239 178.123 176.870 0.023 0.000 1.117 70 L CA 0.876 55.747 54.840 0.052 0.000 0.782 70 L CB -0.201 41.912 42.059 0.090 0.000 0.914 70 L HN 0.009 nan 8.230 nan 0.000 0.441 71 N N -0.621 118.080 118.700 0.002 0.000 2.422 71 N HA -0.016 4.725 4.740 0.002 0.000 0.181 71 N C 0.037 175.531 175.510 -0.027 0.000 1.080 71 N CA 0.270 53.317 53.050 -0.005 0.000 0.893 71 N CB 0.275 38.761 38.487 -0.001 0.000 0.973 71 N HN 0.187 nan 8.380 nan 0.000 0.456 72 N N 1.036 119.706 118.700 -0.050 0.000 2.886 72 N HA 0.193 4.934 4.740 0.002 0.000 0.285 72 N C -1.207 174.237 175.510 -0.110 0.000 1.706 72 N CA -0.009 53.002 53.050 -0.064 0.000 0.904 72 N CB 1.026 39.482 38.487 -0.052 0.000 1.224 72 N HN 0.034 nan 8.380 nan 0.000 0.488 73 I N 0.823 121.315 120.570 -0.129 0.000 2.545 73 I HA 0.448 4.620 4.170 0.002 0.000 0.292 73 I C -0.145 175.890 176.117 -0.137 0.000 1.040 73 I CA -0.932 60.246 61.300 -0.203 0.000 1.068 73 I CB 2.243 40.026 38.000 -0.361 0.000 1.251 73 I HN -0.222 nan 8.210 nan 0.000 0.424 74 V N 6.593 126.428 119.914 -0.132 0.000 2.483 74 V HA 0.493 4.614 4.120 0.002 0.000 0.297 74 V C -0.074 175.966 176.094 -0.089 0.000 1.027 74 V CA -0.472 61.777 62.300 -0.084 0.000 0.855 74 V CB 2.423 34.209 31.823 -0.061 0.000 0.995 74 V HN 0.453 nan 8.190 nan 0.000 0.424 75 I N 5.741 126.274 120.570 -0.062 0.000 2.354 75 I HA 0.473 4.644 4.170 0.002 0.000 0.292 75 I C -0.437 175.669 176.117 -0.018 0.000 0.989 75 I CA -0.400 60.873 61.300 -0.044 0.000 1.188 75 I CB 1.698 39.689 38.000 -0.014 0.000 1.342 75 I HN 0.429 nan 8.210 nan 0.000 0.457 76 I N 6.120 126.680 120.570 -0.015 0.000 2.312 76 I HA 0.188 4.360 4.170 0.002 0.000 0.290 76 I C 0.169 176.290 176.117 0.007 0.000 1.008 76 I CA -0.236 61.059 61.300 -0.008 0.000 1.226 76 I CB 0.870 38.859 38.000 -0.017 0.000 1.371 76 I HN 0.602 nan 8.210 nan 0.000 0.468 77 N N 7.667 126.376 118.700 0.015 0.000 2.420 77 N HA 0.342 5.083 4.740 0.002 0.000 0.249 77 N C -0.616 174.906 175.510 0.021 0.000 1.033 77 N CA -0.548 52.519 53.050 0.028 0.000 0.944 77 N CB 0.707 39.215 38.487 0.035 0.000 1.113 77 N HN 0.520 nan 8.380 nan 0.000 0.502 78 I N 5.429 126.013 120.570 0.024 0.000 2.308 78 I HA 0.110 4.281 4.170 0.002 0.000 0.293 78 I C 0.274 176.410 176.117 0.031 0.000 1.078 78 I CA -0.486 60.818 61.300 0.007 0.000 1.292 78 I CB 0.489 38.493 38.000 0.008 0.000 1.423 78 I HN 0.396 nan 8.210 nan 0.000 0.493 79 L N 6.784 128.013 121.223 0.011 0.000 2.452 79 L HA 0.212 4.554 4.340 0.002 0.000 0.267 79 L C 1.293 178.225 176.870 0.103 0.000 1.188 79 L CA -0.262 54.611 54.840 0.056 0.000 0.821 79 L CB 0.436 42.522 42.059 0.045 0.000 1.102 79 L HN 0.652 nan 8.230 nan 0.000 0.470 80 R N 1.267 121.861 120.500 0.157 0.000 2.290 80 R HA 0.207 4.548 4.340 0.002 0.000 0.197 80 R C 1.638 178.092 176.300 0.257 0.000 0.913 80 R CA 0.603 56.786 56.100 0.138 0.000 1.040 80 R CB -0.234 30.115 30.300 0.081 0.000 0.992 80 R HN 0.683 nan 8.270 nan 0.000 0.500 81 A N 1.747 124.709 122.820 0.236 0.000 1.969 81 A HA 0.070 4.391 4.320 0.002 0.000 0.218 81 A C 2.301 180.029 177.584 0.239 0.000 1.169 81 A CA 1.395 53.589 52.037 0.261 0.000 0.635 81 A CB -0.584 18.521 19.000 0.175 0.000 0.810 81 A HN 0.396 nan 8.150 nan 0.000 0.445 82 A N -0.574 122.352 122.820 0.176 0.000 2.168 82 A HA 0.204 4.525 4.320 0.002 0.000 0.215 82 A C 2.013 179.689 177.584 0.153 0.000 1.152 82 A CA 1.079 53.199 52.037 0.139 0.000 0.716 82 A CB -0.683 18.373 19.000 0.093 0.000 0.794 82 A HN 0.292 nan 8.150 nan 0.000 0.465 83 V N 0.957 121.001 119.914 0.217 0.000 2.233 83 V HA -0.257 3.864 4.120 0.002 0.000 0.252 83 V C -0.011 176.198 176.094 0.192 0.000 1.063 83 V CA 2.916 65.348 62.300 0.220 0.000 1.032 83 V CB -1.456 30.559 31.823 0.321 0.000 0.645 83 V HN 0.424 nan 8.190 nan 0.000 0.446 84 P HA -0.105 nan 4.420 nan 0.000 0.217 84 P C 1.830 179.162 177.300 0.053 0.000 1.151 84 P CA 0.954 64.115 63.100 0.102 0.000 0.828 84 P CB -0.070 31.652 31.700 0.038 0.000 0.788 85 L N -0.495 120.763 121.223 0.058 0.000 2.046 85 L HA -0.111 4.231 4.340 0.002 0.000 0.208 85 L C 2.126 179.021 176.870 0.041 0.000 1.077 85 L CA 1.862 56.724 54.840 0.036 0.000 0.747 85 L CB -1.184 40.904 42.059 0.049 0.000 0.896 85 L HN -0.194 nan 8.230 nan 0.000 0.432 86 V N -0.303 119.647 119.914 0.059 0.000 2.427 86 V HA -0.265 3.857 4.120 0.002 0.000 0.248 86 V C 2.521 178.644 176.094 0.047 0.000 1.051 86 V CA 1.853 64.186 62.300 0.056 0.000 1.048 86 V CB -0.543 31.316 31.823 0.060 0.000 0.666 86 V HN 0.500 nan 8.190 nan 0.000 0.456 87 E N 0.144 120.373 120.200 0.048 0.000 2.085 87 E HA -0.200 4.151 4.350 0.002 0.000 0.194 87 E C 2.287 178.893 176.600 0.011 0.000 0.994 87 E CA 1.406 57.827 56.400 0.035 0.000 0.801 87 E CB -0.477 29.250 29.700 0.045 0.000 0.743 87 E HN 0.654 nan 8.360 nan 0.000 0.453 88 G N 0.702 109.503 108.800 0.002 0.000 2.402 88 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 88 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 88 G C 1.542 176.416 174.900 -0.044 0.000 1.162 88 G CA 0.298 45.382 45.100 -0.026 0.000 0.777 88 G HN 0.093 nan 8.290 nan 0.000 0.539 89 L N 0.014 121.231 121.223 -0.009 0.000 2.083 89 L HA -0.002 4.339 4.340 0.002 0.000 0.209 89 L C 2.793 179.678 176.870 0.026 0.000 1.083 89 L CA 0.529 55.379 54.840 0.015 0.000 0.752 89 L CB -0.295 41.825 42.059 0.102 0.000 0.899 89 L HN 0.180 nan 8.230 nan 0.000 0.433 90 L N -0.595 120.651 121.223 0.038 0.000 2.275 90 L HA -0.164 4.177 4.340 0.002 0.000 0.215 90 L C 2.502 179.360 176.870 -0.021 0.000 1.119 90 L CA 0.653 55.520 54.840 0.044 0.000 0.790 90 L CB -0.409 41.672 42.059 0.038 0.000 0.919 90 L HN 0.206 nan 8.230 nan 0.000 0.443 91 K N 0.138 120.496 120.400 -0.069 0.000 2.155 91 K HA 0.001 4.322 4.320 0.002 0.000 0.203 91 K C 2.076 178.568 176.600 -0.180 0.000 1.052 91 K CA 1.287 57.516 56.287 -0.096 0.000 0.948 91 K CB -0.225 32.222 32.500 -0.088 0.000 0.728 91 K HN 0.246 nan 8.250 nan 0.000 0.448 92 A N -0.038 122.581 122.820 -0.334 0.000 2.021 92 A HA 0.084 4.406 4.320 0.002 0.000 0.216 92 A C 0.583 177.688 177.584 -0.797 0.000 1.163 92 A CA 0.442 52.097 52.037 -0.636 0.000 0.676 92 A CB -0.059 18.362 19.000 -0.965 0.000 0.818 92 A HN 0.193 nan 8.150 nan 0.000 0.453 93 F N -0.150 119.762 119.950 -0.064 0.000 2.523 93 F HA 0.293 4.820 4.527 -0.001 0.000 0.322 93 F C -1.641 174.130 175.800 -0.049 0.000 1.361 93 F CA -1.774 56.185 58.000 -0.069 0.000 1.151 93 F CB 1.382 40.325 39.000 -0.096 0.000 1.391 93 F HN 0.065 nan 8.300 nan 0.000 0.566 94 P HA -0.173 nan 4.420 nan 0.000 0.223 94 P C 0.581 177.909 177.300 0.047 0.000 1.144 94 P CA 1.325 64.448 63.100 0.039 0.000 0.783 94 P CB 0.248 31.953 31.700 0.007 0.000 0.771 95 K N -0.655 119.783 120.400 0.063 0.000 2.387 95 K HA 0.316 4.637 4.320 0.002 0.000 0.198 95 K C 0.848 177.465 176.600 0.030 0.000 1.022 95 K CA -0.328 55.982 56.287 0.039 0.000 1.128 95 K CB 0.411 32.930 32.500 0.032 0.000 0.853 95 K HN 0.043 nan 8.250 nan 0.000 0.523 96 A N 1.643 124.492 122.820 0.049 0.000 2.425 96 A HA 0.291 4.613 4.320 0.002 0.000 0.249 96 A C -0.165 177.421 177.584 0.003 0.000 1.084 96 A CA -0.270 51.773 52.037 0.009 0.000 0.781 96 A CB 0.298 19.309 19.000 0.020 0.000 1.019 96 A HN 0.194 nan 8.150 nan 0.000 0.490 97 R N 0.639 121.130 120.500 -0.016 0.000 2.500 97 R HA 0.479 4.820 4.340 0.002 0.000 0.275 97 R C 0.087 176.382 176.300 -0.009 0.000 1.051 97 R CA -0.170 55.925 56.100 -0.009 0.000 1.088 97 R CB 0.797 31.088 30.300 -0.015 0.000 1.063 97 R HN 0.851 nan 8.270 nan 0.000 0.511 98 Q N 0.192 119.993 119.800 0.002 0.000 2.345 98 Q HA 0.630 4.972 4.340 0.002 0.000 0.268 98 Q C -0.988 175.018 176.000 0.009 0.000 1.054 98 Q CA -0.851 54.956 55.803 0.006 0.000 0.835 98 Q CB 2.130 30.878 28.738 0.017 0.000 1.339 98 Q HN 0.798 nan 8.270 nan 0.000 0.447 99 G N 0.636 109.441 108.800 0.008 0.000 2.533 99 G HA2 0.642 4.603 3.960 0.002 0.000 0.304 99 G HA3 0.642 4.603 3.960 0.002 0.000 0.304 99 G C -1.209 173.706 174.900 0.025 0.000 1.263 99 G CA -0.511 44.595 45.100 0.011 0.000 0.964 99 G HN 0.603 nan 8.290 nan 0.000 0.479 100 V N -1.354 118.591 119.914 0.051 0.000 2.789 100 V HA 0.832 4.953 4.120 0.002 0.000 0.311 100 V C -0.653 175.478 176.094 0.060 0.000 1.073 100 V CA -1.107 61.236 62.300 0.073 0.000 0.921 100 V CB 1.690 33.592 31.823 0.131 0.000 1.009 100 V HN 0.672 nan 8.190 nan 0.000 0.426 101 I N 2.885 123.458 120.570 0.005 0.000 2.512 101 I HA 0.649 4.821 4.170 0.002 0.000 0.287 101 I C 0.527 176.534 176.117 -0.183 0.000 1.069 101 I CA -0.551 60.700 61.300 -0.082 0.000 1.056 101 I CB 2.199 40.138 38.000 -0.100 0.000 1.229 101 I HN 0.929 nan 8.210 nan 0.000 0.429 102 G N 4.775 113.335 108.800 -0.400 0.000 2.327 102 G HA2 0.700 4.661 3.960 0.002 0.000 0.302 102 G HA3 0.700 4.661 3.960 0.002 0.000 0.302 102 G C -0.629 173.530 174.900 -1.236 0.000 1.113 102 G CA -0.228 44.256 45.100 -1.028 0.000 0.921 102 G HN 0.718 nan 8.290 nan 0.000 0.425 103 A N 1.928 124.383 122.820 -0.610 0.000 2.386 103 A HA 0.860 5.181 4.320 0.002 0.000 0.311 103 A C -0.345 177.280 177.584 0.069 0.000 1.068 103 A CA -0.710 51.173 52.037 -0.257 0.000 0.743 103 A CB 2.204 21.132 19.000 -0.121 0.000 1.258 103 A HN 1.150 nan 8.150 nan 0.000 0.429 104 S N 1.059 116.854 115.700 0.159 0.000 2.614 104 S HA 0.486 4.957 4.470 0.002 0.000 0.275 104 S C -0.692 174.026 174.600 0.196 0.000 1.161 104 S CA -0.665 57.673 58.200 0.229 0.000 0.969 104 S CB 0.702 64.098 63.200 0.327 0.000 1.059 104 S HN 0.721 nan 8.310 nan 0.000 0.482 105 R N 2.358 122.937 120.500 0.132 0.000 2.490 105 R HA 0.359 4.700 4.340 0.002 0.000 0.280 105 R C -0.440 175.932 176.300 0.119 0.000 1.077 105 R CA -0.568 55.598 56.100 0.109 0.000 1.065 105 R CB 0.697 31.032 30.300 0.058 0.000 1.003 105 R HN 0.437 nan 8.270 nan 0.000 0.470 106 V N 4.042 124.021 119.914 0.109 0.000 2.446 106 V HA -0.026 4.095 4.120 0.002 0.000 0.276 106 V C 0.662 176.802 176.094 0.075 0.000 1.030 106 V CA 0.215 62.568 62.300 0.088 0.000 1.033 106 V CB 0.330 32.192 31.823 0.066 0.000 0.993 106 V HN 0.697 nan 8.190 nan 0.000 0.477 107 E N 3.279 123.526 120.200 0.078 0.000 2.415 107 E HA 0.347 4.699 4.350 0.002 0.000 0.262 107 E C -0.291 176.348 176.600 0.065 0.000 1.038 107 E CA -0.160 56.290 56.400 0.084 0.000 0.921 107 E CB 1.236 30.989 29.700 0.089 0.000 0.950 107 E HN 0.632 nan 8.360 nan 0.000 0.438 108 V N -0.725 119.231 119.914 0.070 0.000 2.876 108 V HA 0.407 4.529 4.120 0.002 0.000 0.312 108 V C -0.464 175.659 176.094 0.049 0.000 1.085 108 V CA -1.105 61.225 62.300 0.051 0.000 0.945 108 V CB 1.966 33.815 31.823 0.044 0.000 1.017 108 V HN 0.754 nan 8.190 nan 0.000 0.428 109 D N 2.060 122.479 120.400 0.032 0.000 2.478 109 D HA 0.368 5.010 4.640 0.002 0.000 0.263 109 D C 0.535 176.845 176.300 0.018 0.000 1.153 109 D CA -0.131 53.883 54.000 0.023 0.000 1.038 109 D CB 1.839 42.648 40.800 0.015 0.000 1.120 109 D HN 1.042 nan 8.370 nan 0.000 0.564 110 G N -0.312 108.493 108.800 0.010 0.000 2.255 110 G HA2 0.193 4.155 3.960 0.002 0.000 0.267 110 G HA3 0.193 4.155 3.960 0.002 0.000 0.267 110 G C 0.192 175.094 174.900 0.003 0.000 1.177 110 G CA -0.088 45.015 45.100 0.005 0.000 1.027 110 G HN 0.523 nan 8.290 nan 0.000 0.437 111 K N 1.397 121.798 120.400 0.002 0.000 3.095 111 K HA 0.162 4.483 4.320 0.002 0.000 0.220 111 K C 0.102 176.699 176.600 -0.005 0.000 1.926 111 K CA -0.087 56.200 56.287 -0.001 0.000 1.367 111 K CB 0.983 33.484 32.500 0.002 0.000 2.243 111 K HN 0.511 nan 8.250 nan 0.000 0.554 112 E N 1.132 121.327 120.200 -0.008 0.000 2.363 112 E HA 0.231 4.582 4.350 0.002 0.000 0.281 112 E C -1.349 175.234 176.600 -0.027 0.000 0.953 112 E CA -0.653 55.736 56.400 -0.018 0.000 0.778 112 E CB 3.190 32.878 29.700 -0.020 0.000 1.220 112 E HN -0.157 nan 8.360 nan 0.000 0.431 113 V N 3.302 123.191 119.914 -0.042 0.000 2.539 113 V HA 0.007 4.128 4.120 0.002 0.000 0.300 113 V C -2.051 173.989 176.094 -0.090 0.000 1.019 113 V CA -0.634 61.630 62.300 -0.060 0.000 1.160 113 V CB -0.622 31.151 31.823 -0.084 0.000 0.901 113 V HN 0.563 nan 8.190 nan 0.000 0.481 114 P HA 0.091 nan 4.420 nan 0.000 0.264 114 P C 0.373 177.583 177.300 -0.150 0.000 1.183 114 P CA 0.186 63.248 63.100 -0.064 0.000 0.763 114 P CB 0.501 32.192 31.700 -0.016 0.000 0.807 115 K N 1.458 121.792 120.400 -0.110 0.000 2.348 115 K HA 0.084 4.406 4.320 0.002 0.000 0.194 115 K C 0.347 177.022 176.600 0.126 0.000 1.052 115 K CA 0.511 56.718 56.287 -0.134 0.000 1.004 115 K CB 0.342 32.824 32.500 -0.031 0.000 0.873 115 K HN 0.644 nan 8.250 nan 0.000 0.523 116 D N -0.477 119.972 120.400 0.083 0.000 2.622 116 D HA 0.284 4.926 4.640 0.002 0.000 0.255 116 D C -0.814 175.526 176.300 0.068 0.000 1.246 116 D CA -0.571 53.493 54.000 0.107 0.000 0.795 116 D CB 1.444 42.306 40.800 0.103 0.000 1.369 116 D HN -0.182 nan 8.370 nan 0.000 0.425 117 M N 0.146 119.787 119.600 0.069 0.000 2.569 117 M HA 0.260 4.741 4.480 0.002 0.000 0.279 117 M C -1.569 174.769 176.300 0.063 0.000 1.253 117 M CA -0.857 54.477 55.300 0.058 0.000 0.867 117 M CB 2.679 35.312 32.600 0.054 0.000 1.727 117 M HN 0.167 nan 8.290 nan 0.000 0.467 118 D N 1.918 122.355 120.400 0.062 0.000 2.348 118 D HA 0.340 4.982 4.640 0.002 0.000 0.253 118 D C -0.931 175.424 176.300 0.093 0.000 1.161 118 D CA 0.130 54.172 54.000 0.071 0.000 0.876 118 D CB 1.388 42.224 40.800 0.061 0.000 1.160 118 D HN 0.151 nan 8.370 nan 0.000 0.459 119 V N 3.621 123.597 119.914 0.103 0.000 2.409 119 V HA 0.087 4.208 4.120 0.002 0.000 0.291 119 V C -0.526 175.679 176.094 0.185 0.000 1.020 119 V CA -0.963 61.411 62.300 0.122 0.000 0.848 119 V CB 1.220 33.090 31.823 0.078 0.000 0.990 119 V HN 0.387 nan 8.190 nan 0.000 0.430 120 Y N 6.434 126.778 120.300 0.072 0.000 2.367 120 Y HA 0.538 5.091 4.550 0.004 0.000 0.342 120 Y C -0.300 175.652 175.900 0.088 0.000 0.979 120 Y CA -1.754 56.400 58.100 0.091 0.000 1.161 120 Y CB 0.828 39.363 38.460 0.126 0.000 1.155 120 Y HN 0.439 nan 8.280 nan 0.000 0.503 121 I N 9.419 129.966 120.570 -0.039 0.000 2.291 121 I HA 0.032 4.203 4.170 0.002 0.000 0.290 121 I C -0.015 175.833 176.117 -0.448 0.000 1.050 121 I CA -0.434 60.698 61.300 -0.279 0.000 1.245 121 I CB -0.125 37.796 38.000 -0.131 0.000 1.405 121 I HN 0.780 nan 8.210 nan 0.000 0.478 122 Y N 5.716 125.646 120.300 -0.617 0.000 2.462 122 Y HA 0.333 4.884 4.550 0.001 0.000 0.261 122 Y C -0.231 175.622 175.900 -0.078 0.000 1.146 122 Y CA -0.731 57.051 58.100 -0.530 0.000 1.283 122 Y CB -0.199 37.860 38.460 -0.669 0.000 1.090 122 Y HN 0.406 nan 8.280 nan 0.000 0.526 123 Y N 1.183 121.281 120.300 -0.337 0.000 2.480 123 Y HA 0.529 5.080 4.550 0.001 0.000 0.329 123 Y C -1.552 174.233 175.900 -0.191 0.000 1.127 123 Y CA -2.020 55.986 58.100 -0.157 0.000 1.037 123 Y CB 1.577 40.002 38.460 -0.057 0.000 1.320 123 Y HN -0.020 nan 8.280 nan 0.000 0.446 124 K N 4.787 124.742 120.400 -0.742 0.000 2.589 124 K HA 0.549 4.870 4.320 0.002 0.000 0.253 124 K C -2.214 174.083 176.600 -0.505 0.000 0.974 124 K CA -0.802 55.221 56.287 -0.439 0.000 0.835 124 K CB 1.375 33.721 32.500 -0.257 0.000 1.272 124 K HN 0.450 nan 8.250 nan 0.000 0.444 125 K N 5.593 125.834 120.400 -0.264 0.000 2.731 125 K HA 0.378 4.700 4.320 0.002 0.000 0.257 125 K C -1.629 174.942 176.600 -0.049 0.000 1.032 125 K CA -0.450 55.749 56.287 -0.147 0.000 0.983 125 K CB 0.695 33.169 32.500 -0.044 0.000 1.248 125 K HN 0.462 nan 8.250 nan 0.000 0.484 126 I N 4.779 125.315 120.570 -0.057 0.000 2.474 126 I HA 0.476 4.648 4.170 0.002 0.000 0.294 126 I C -1.852 174.247 176.117 -0.030 0.000 1.005 126 I CA -2.491 58.787 61.300 -0.037 0.000 1.113 126 I CB 1.074 39.047 38.000 -0.045 0.000 1.289 126 I HN 0.511 nan 8.210 nan 0.000 0.436 127 P HA 0.165 nan 4.420 nan 0.000 0.273 127 P C -0.782 176.504 177.300 -0.024 0.000 1.250 127 P CA -0.404 62.685 63.100 -0.019 0.000 0.793 127 P CB 0.474 32.165 31.700 -0.016 0.000 1.011 128 D N 0.736 121.123 120.400 -0.021 0.000 2.417 128 D HA 0.101 4.742 4.640 0.002 0.000 0.250 128 D C 0.207 176.492 176.300 -0.025 0.000 1.166 128 D CA 0.510 54.496 54.000 -0.023 0.000 0.881 128 D CB 0.413 41.202 40.800 -0.019 0.000 1.164 128 D HN 0.213 nan 8.370 nan 0.000 0.467 129 I N 2.727 123.281 120.570 -0.027 0.000 2.315 129 I HA 0.143 4.314 4.170 0.002 0.000 0.291 129 I C 0.838 176.939 176.117 -0.028 0.000 1.006 129 I CA -0.583 60.698 61.300 -0.031 0.000 1.265 129 I CB 0.900 38.880 38.000 -0.033 0.000 1.387 129 I HN -0.032 nan 8.210 nan 0.000 0.475 130 R N 5.478 125.961 120.500 -0.029 0.000 2.242 130 R HA 0.415 4.756 4.340 0.002 0.000 0.334 130 R C 0.119 176.403 176.300 -0.027 0.000 1.071 130 R CA -0.463 55.621 56.100 -0.026 0.000 0.922 130 R CB 0.757 31.042 30.300 -0.025 0.000 1.023 130 R HN 0.728 nan 8.270 nan 0.000 0.458 131 A N 3.207 126.013 122.820 -0.024 0.000 2.565 131 A HA -0.014 4.307 4.320 0.002 0.000 0.237 131 A C 0.524 178.093 177.584 -0.025 0.000 1.053 131 A CA 0.302 52.324 52.037 -0.024 0.000 0.755 131 A CB -0.010 18.977 19.000 -0.021 0.000 0.980 131 A HN 0.983 nan 8.150 nan 0.000 0.506 132 K N 0.065 120.448 120.400 -0.028 0.000 3.495 132 K HA -0.219 4.102 4.320 0.002 0.000 0.315 132 K C 0.605 177.188 176.600 -0.029 0.000 1.301 132 K CA 1.187 57.456 56.287 -0.029 0.000 0.985 132 K CB -1.838 30.645 32.500 -0.027 0.000 1.244 132 K HN 0.520 nan 8.250 nan 0.000 0.433 133 V N -0.359 119.537 119.914 -0.030 0.000 3.058 133 V HA 0.040 4.161 4.120 0.002 0.000 0.233 133 V C 0.679 176.750 176.094 -0.037 0.000 1.255 133 V CA 0.428 62.710 62.300 -0.030 0.000 1.267 133 V CB 0.321 32.128 31.823 -0.027 0.000 1.049 133 V HN 0.144 nan 8.190 nan 0.000 0.486 134 D N 2.007 122.382 120.400 -0.040 0.000 2.341 134 D HA 0.201 4.842 4.640 0.002 0.000 0.245 134 D C -0.408 175.860 176.300 -0.054 0.000 1.106 134 D CA 0.228 54.197 54.000 -0.052 0.000 0.905 134 D CB 0.496 41.266 40.800 -0.050 0.000 1.202 134 D HN 0.228 nan 8.370 nan 0.000 0.426 135 N N 0.968 119.623 118.700 -0.075 0.000 2.444 135 N HA 0.203 4.944 4.740 0.002 0.000 0.262 135 N C -0.771 174.694 175.510 -0.074 0.000 0.974 135 N CA -0.378 52.639 53.050 -0.055 0.000 0.933 135 N CB 1.972 40.407 38.487 -0.086 0.000 1.137 135 N HN 0.071 nan 8.380 nan 0.000 0.498 136 V N 4.083 123.982 119.914 -0.024 0.000 2.439 136 V HA 0.433 4.555 4.120 0.002 0.000 0.282 136 V C 0.453 176.550 176.094 0.006 0.000 1.039 136 V CA -0.523 61.756 62.300 -0.035 0.000 0.913 136 V CB 1.202 33.006 31.823 -0.032 0.000 0.983 136 V HN 0.473 nan 8.190 nan 0.000 0.460 137 I N 6.130 126.670 120.570 -0.051 0.000 2.382 137 I HA 0.459 4.631 4.170 0.002 0.000 0.286 137 I C -0.497 175.615 176.117 -0.008 0.000 1.002 137 I CA -0.298 60.983 61.300 -0.031 0.000 1.135 137 I CB 1.569 39.471 38.000 -0.164 0.000 1.288 137 I HN 0.427 nan 8.210 nan 0.000 0.448 138 I N 5.935 126.522 120.570 0.028 0.000 2.312 138 I HA 0.480 4.651 4.170 0.002 0.000 0.290 138 I C 0.378 176.520 176.117 0.041 0.000 1.008 138 I CA -0.306 61.007 61.300 0.022 0.000 1.226 138 I CB 1.450 39.459 38.000 0.015 0.000 1.371 138 I HN 0.584 nan 8.210 nan 0.000 0.468 139 A N 5.055 127.897 122.820 0.036 0.000 2.288 139 A HA 0.673 4.994 4.320 0.002 0.000 0.320 139 A C -0.907 176.710 177.584 0.056 0.000 1.217 139 A CA -0.292 51.776 52.037 0.051 0.000 0.840 139 A CB 0.753 19.782 19.000 0.048 0.000 1.179 139 A HN 0.656 nan 8.150 nan 0.000 0.504 140 D N 2.925 123.365 120.400 0.066 0.000 2.591 140 D HA 0.352 4.994 4.640 0.002 0.000 0.222 140 D C -2.356 173.991 176.300 0.078 0.000 1.360 140 D CA -1.094 52.948 54.000 0.069 0.000 0.967 140 D CB 2.176 43.009 40.800 0.056 0.000 1.456 140 D HN 0.091 nan 8.370 nan 0.000 0.588 141 P HA -0.088 nan 4.420 nan 0.000 0.217 141 P C 0.170 177.522 177.300 0.087 0.000 1.151 141 P CA 1.282 64.437 63.100 0.092 0.000 0.849 141 P CB 0.225 31.999 31.700 0.124 0.000 0.787 142 M N -0.854 118.792 119.600 0.077 0.000 2.321 142 M HA 0.351 4.832 4.480 0.002 0.000 0.315 142 M C -0.494 175.835 176.300 0.048 0.000 1.052 142 M CA -0.595 54.741 55.300 0.060 0.000 0.936 142 M CB 2.144 34.769 32.600 0.041 0.000 1.639 142 M HN -0.227 nan 8.290 nan 0.000 0.433 143 I N 1.795 122.397 120.570 0.053 0.000 2.420 143 I HA 0.465 4.636 4.170 0.002 0.000 0.282 143 I C 0.526 176.679 176.117 0.060 0.000 1.019 143 I CA -0.228 61.105 61.300 0.055 0.000 1.130 143 I CB 1.768 39.806 38.000 0.064 0.000 1.262 143 I HN 0.883 nan 8.210 nan 0.000 0.454 144 A N 4.039 126.891 122.820 0.054 0.000 2.265 144 A HA 0.058 4.380 4.320 0.002 0.000 0.226 144 A C 1.894 179.568 177.584 0.149 0.000 1.937 144 A CA 1.097 53.175 52.037 0.069 0.000 0.771 144 A CB -0.590 18.413 19.000 0.006 0.000 1.421 144 A HN 0.602 nan 8.150 nan 0.000 0.570 145 T N -3.639 111.002 114.554 0.145 0.000 3.081 145 T HA 0.408 4.759 4.350 0.002 0.000 0.255 145 T C 1.052 175.880 174.700 0.213 0.000 1.113 145 T CA 1.315 63.575 62.100 0.266 0.000 1.082 145 T CB 0.296 69.270 68.868 0.177 0.000 0.939 145 T HN 2.024 nan 8.240 nan 0.000 0.506 146 A N 0.307 123.197 122.820 0.118 0.000 3.201 146 A HA -0.232 4.090 4.320 0.002 0.000 0.260 146 A C 1.839 179.467 177.584 0.074 0.000 1.222 146 A CA 1.211 53.293 52.037 0.074 0.000 1.124 146 A CB -2.609 16.412 19.000 0.035 0.000 1.155 146 A HN 0.566 nan 8.150 nan 0.000 0.924 147 S N -0.711 115.039 115.700 0.085 0.000 2.370 147 S HA -0.150 4.321 4.470 0.002 0.000 0.226 147 S C 1.936 176.571 174.600 0.059 0.000 1.033 147 S CA 2.137 60.383 58.200 0.076 0.000 1.011 147 S CB -0.404 62.842 63.200 0.076 0.000 0.852 147 S HN 0.863 nan 8.310 nan 0.000 0.457 148 T N 1.829 116.412 114.554 0.049 0.000 2.708 148 T HA -0.046 4.305 4.350 0.002 0.000 0.266 148 T C 1.857 176.574 174.700 0.028 0.000 1.037 148 T CA 1.419 63.539 62.100 0.033 0.000 1.146 148 T CB -0.301 68.582 68.868 0.025 0.000 0.865 148 T HN 0.190 nan 8.240 nan 0.000 0.435 149 M N 0.902 120.523 119.600 0.035 0.000 2.117 149 M HA 0.102 4.584 4.480 0.002 0.000 0.262 149 M C 1.896 178.214 176.300 0.030 0.000 1.065 149 M CA 1.385 56.702 55.300 0.028 0.000 1.114 149 M CB -0.728 31.896 32.600 0.040 0.000 1.361 149 M HN 0.169 nan 8.290 nan 0.000 0.408 150 L N -0.742 120.519 121.223 0.063 0.000 2.083 150 L HA -0.241 4.100 4.340 0.002 0.000 0.209 150 L C 2.420 179.335 176.870 0.074 0.000 1.083 150 L CA 1.454 56.355 54.840 0.103 0.000 0.752 150 L CB -0.724 41.407 42.059 0.120 0.000 0.899 150 L HN 0.324 nan 8.230 nan 0.000 0.433 151 K N -0.127 120.303 120.400 0.050 0.000 2.097 151 K HA -0.127 4.194 4.320 0.002 0.000 0.205 151 K C 1.913 178.518 176.600 0.009 0.000 1.050 151 K CA 1.047 57.355 56.287 0.035 0.000 0.938 151 K CB 0.120 32.638 32.500 0.031 0.000 0.718 151 K HN 0.054 nan 8.250 nan 0.000 0.442 152 V N 1.239 121.148 119.914 -0.008 0.000 2.453 152 V HA -0.178 3.944 4.120 0.002 0.000 0.247 152 V C 2.168 178.230 176.094 -0.052 0.000 1.048 152 V CA 1.298 63.580 62.300 -0.031 0.000 1.049 152 V CB -0.280 31.523 31.823 -0.033 0.000 0.672 152 V HN 0.307 nan 8.190 nan 0.000 0.457 153 L N 0.024 121.202 121.223 -0.075 0.000 2.083 153 L HA -0.218 4.123 4.340 0.002 0.000 0.209 153 L C 2.588 179.378 176.870 -0.133 0.000 1.083 153 L CA 1.935 56.664 54.840 -0.184 0.000 0.752 153 L CB -0.554 41.285 42.059 -0.365 0.000 0.899 153 L HN 0.443 nan 8.230 nan 0.000 0.433 154 E N 0.343 120.536 120.200 -0.012 0.000 2.114 154 E HA -0.330 4.021 4.350 0.002 0.000 0.199 154 E C 2.064 178.672 176.600 0.014 0.000 1.008 154 E CA 1.977 58.409 56.400 0.053 0.000 0.810 154 E CB 0.031 29.771 29.700 0.068 0.000 0.739 154 E HN 0.516 nan 8.360 nan 0.000 0.456 155 E N -0.512 119.680 120.200 -0.013 0.000 2.086 155 E HA -0.107 4.245 4.350 0.002 0.000 0.190 155 E C 2.147 178.726 176.600 -0.035 0.000 0.975 155 E CA 0.871 57.259 56.400 -0.021 0.000 0.813 155 E CB 0.232 29.916 29.700 -0.028 0.000 0.768 155 E HN 0.174 nan 8.360 nan 0.000 0.457 156 V N 0.982 120.862 119.914 -0.056 0.000 2.343 156 V HA -0.236 3.886 4.120 0.002 0.000 0.247 156 V C 2.431 178.487 176.094 -0.064 0.000 1.051 156 V CA 1.413 63.675 62.300 -0.064 0.000 1.036 156 V CB -0.258 31.515 31.823 -0.082 0.000 0.654 156 V HN 0.216 nan 8.190 nan 0.000 0.451 157 V N -0.254 119.612 119.914 -0.081 0.000 2.594 157 V HA -0.261 3.861 4.120 0.002 0.000 0.253 157 V C 2.339 178.429 176.094 -0.007 0.000 1.069 157 V CA 1.790 64.060 62.300 -0.049 0.000 1.082 157 V CB -0.809 30.997 31.823 -0.029 0.000 0.680 157 V HN 0.567 nan 8.190 nan 0.000 0.469 158 K N 0.543 120.941 120.400 -0.004 0.000 2.211 158 K HA -0.027 4.295 4.320 0.002 0.000 0.203 158 K C 2.095 178.690 176.600 -0.009 0.000 1.050 158 K CA 1.231 57.519 56.287 0.002 0.000 0.945 158 K CB -0.285 32.216 32.500 0.002 0.000 0.732 158 K HN 0.490 nan 8.250 nan 0.000 0.451 159 A N 1.420 124.229 122.820 -0.018 0.000 2.206 159 A HA -0.120 4.201 4.320 0.002 0.000 0.211 159 A C 0.581 178.152 177.584 -0.021 0.000 1.158 159 A CA 0.391 52.416 52.037 -0.022 0.000 0.761 159 A CB -0.649 18.335 19.000 -0.028 0.000 0.801 159 A HN 0.616 nan 8.150 nan 0.000 0.473 160 N N -0.780 117.909 118.700 -0.019 0.000 2.714 160 N HA -0.119 4.623 4.740 0.002 0.000 0.253 160 N C -2.390 173.104 175.510 -0.025 0.000 1.024 160 N CA 0.245 53.284 53.050 -0.019 0.000 0.726 160 N CB -0.565 37.911 38.487 -0.018 0.000 0.908 160 N HN 0.340 nan 8.380 nan 0.000 0.542 161 P HA -0.031 nan 4.420 nan 0.000 0.272 161 P C 0.497 177.778 177.300 -0.032 0.000 1.240 161 P CA -0.095 62.986 63.100 -0.032 0.000 0.791 161 P CB 0.770 32.450 31.700 -0.035 0.000 0.978 162 K N 0.752 121.131 120.400 -0.034 0.000 2.063 162 K HA -0.130 4.191 4.320 0.002 0.000 0.208 162 K C 0.970 177.547 176.600 -0.038 0.000 1.048 162 K CA 1.294 57.560 56.287 -0.035 0.000 0.928 162 K CB 0.157 32.635 32.500 -0.036 0.000 0.713 162 K HN 0.371 nan 8.250 nan 0.000 0.442 163 R N -0.421 120.050 120.500 -0.048 0.000 2.663 163 R HA 0.372 4.714 4.340 0.002 0.000 0.267 163 R C -1.762 174.491 176.300 -0.078 0.000 1.038 163 R CA -0.620 55.427 56.100 -0.088 0.000 0.886 163 R CB 1.251 31.420 30.300 -0.217 0.000 1.249 163 R HN 0.030 nan 8.270 nan 0.000 0.463 164 I N 3.431 123.946 120.570 -0.091 0.000 2.418 164 I HA 0.364 4.535 4.170 0.002 0.000 0.287 164 I C -1.246 174.829 176.117 -0.070 0.000 1.008 164 I CA -0.742 60.535 61.300 -0.038 0.000 1.104 164 I CB 1.627 39.610 38.000 -0.028 0.000 1.264 164 I HN 0.532 nan 8.210 nan 0.000 0.438 165 Y N 6.150 126.454 120.300 0.007 0.000 2.409 165 Y HA 0.599 5.151 4.550 0.004 0.000 0.339 165 Y C -0.028 175.909 175.900 0.061 0.000 1.033 165 Y CA -0.630 57.510 58.100 0.066 0.000 1.094 165 Y CB 1.925 40.331 38.460 -0.090 0.000 1.210 165 Y HN 0.314 nan 8.280 nan 0.000 0.456 166 I N 3.649 124.396 120.570 0.294 0.000 2.436 166 I HA 0.427 4.598 4.170 0.002 0.000 0.289 166 I C -1.214 175.052 176.117 0.248 0.000 1.010 166 I CA -0.954 60.466 61.300 0.199 0.000 1.098 166 I CB 1.600 39.691 38.000 0.151 0.000 1.266 166 I HN 0.224 nan 8.210 nan 0.000 0.434 167 V N 5.474 125.489 119.914 0.168 0.000 2.378 167 V HA 0.520 4.642 4.120 0.002 0.000 0.288 167 V C -0.049 176.125 176.094 0.134 0.000 1.016 167 V CA -0.338 62.063 62.300 0.167 0.000 0.840 167 V CB 1.500 33.374 31.823 0.085 0.000 0.994 167 V HN 0.883 nan 8.190 nan 0.000 0.431 168 S N 4.904 120.695 115.700 0.151 0.000 2.667 168 S HA 0.691 5.162 4.470 0.002 0.000 0.292 168 S C 0.215 174.881 174.600 0.110 0.000 1.126 168 S CA -0.836 57.432 58.200 0.115 0.000 0.881 168 S CB 2.137 65.401 63.200 0.106 0.000 1.132 168 S HN 0.226 nan 8.310 nan 0.000 0.492 169 I N 0.142 120.763 120.570 0.085 0.000 2.685 169 I HA 0.396 4.567 4.170 0.002 0.000 0.251 169 I C 0.473 176.633 176.117 0.072 0.000 1.102 169 I CA 0.710 62.050 61.300 0.068 0.000 1.442 169 I CB -0.711 37.312 38.000 0.038 0.000 1.194 169 I HN 0.586 nan 8.210 nan 0.000 0.448 170 I N 0.142 120.756 120.570 0.074 0.000 2.498 170 I HA 0.312 4.483 4.170 0.002 0.000 0.290 170 I C -0.521 175.639 176.117 0.071 0.000 1.032 170 I CA -0.160 61.182 61.300 0.070 0.000 1.073 170 I CB 2.107 40.149 38.000 0.070 0.000 1.251 170 I HN -0.103 nan 8.210 nan 0.000 0.426 171 S N 2.705 118.445 115.700 0.068 0.000 2.548 171 S HA 0.531 5.003 4.470 0.002 0.000 0.286 171 S C -0.366 174.274 174.600 0.066 0.000 1.098 171 S CA -0.755 57.485 58.200 0.067 0.000 0.930 171 S CB 2.098 65.337 63.200 0.066 0.000 1.070 171 S HN 0.737 nan 8.310 nan 0.000 0.480 172 S N 0.963 116.710 115.700 0.077 0.000 2.632 172 S HA 0.356 4.827 4.470 0.002 0.000 0.271 172 S C 0.766 175.419 174.600 0.088 0.000 1.260 172 S CA -0.617 57.637 58.200 0.090 0.000 1.010 172 S CB 0.687 63.961 63.200 0.124 0.000 0.965 172 S HN 0.733 nan 8.310 nan 0.000 0.534 173 E N 0.082 120.335 120.200 0.087 0.000 2.085 173 E HA -0.193 4.159 4.350 0.002 0.000 0.194 173 E C 1.473 178.125 176.600 0.086 0.000 0.994 173 E CA 1.607 58.048 56.400 0.069 0.000 0.801 173 E CB -0.347 29.393 29.700 0.066 0.000 0.743 173 E HN 0.825 nan 8.360 nan 0.000 0.453 174 Y N 0.989 121.296 120.300 0.011 0.000 2.145 174 Y HA -0.175 4.377 4.550 0.002 0.000 0.286 174 Y C 2.312 178.221 175.900 0.015 0.000 1.145 174 Y CA 1.896 60.002 58.100 0.011 0.000 1.148 174 Y CB -0.694 37.774 38.460 0.014 0.000 0.981 174 Y HN -0.010 nan 8.280 nan 0.000 0.507 175 G N -0.534 108.300 108.800 0.058 0.000 2.421 175 G HA2 -0.245 3.717 3.960 0.002 0.000 0.216 175 G HA3 -0.245 3.717 3.960 0.002 0.000 0.216 175 G C 1.724 176.587 174.900 -0.061 0.000 1.171 175 G CA 1.453 46.543 45.100 -0.016 0.000 0.775 175 G HN 0.367 nan 8.290 nan 0.000 0.543 176 V N 1.687 121.586 119.914 -0.025 0.000 2.343 176 V HA -0.244 3.877 4.120 0.002 0.000 0.247 176 V C 2.673 178.725 176.094 -0.070 0.000 1.051 176 V CA 1.972 64.256 62.300 -0.026 0.000 1.036 176 V CB -0.486 31.331 31.823 -0.011 0.000 0.654 176 V HN 0.547 nan 8.190 nan 0.000 0.451 177 N N 0.581 119.215 118.700 -0.111 0.000 2.120 177 N HA -0.235 4.506 4.740 0.002 0.000 0.188 177 N C 2.006 177.406 175.510 -0.183 0.000 1.024 177 N CA 1.869 54.835 53.050 -0.140 0.000 0.852 177 N CB -0.069 38.331 38.487 -0.144 0.000 1.003 177 N HN 0.495 nan 8.380 nan 0.000 0.424 178 K N 0.375 120.605 120.400 -0.283 0.000 2.097 178 K HA -0.022 4.300 4.320 0.002 0.000 0.206 178 K C 2.196 178.729 176.600 -0.111 0.000 1.049 178 K CA 0.895 57.023 56.287 -0.264 0.000 0.933 178 K CB 0.040 32.308 32.500 -0.387 0.000 0.717 178 K HN 0.208 nan 8.250 nan 0.000 0.442 179 I N 0.526 121.066 120.570 -0.050 0.000 2.235 179 I HA -0.246 3.926 4.170 0.002 0.000 0.241 179 I C 2.043 178.202 176.117 0.070 0.000 1.085 179 I CA 0.935 62.275 61.300 0.066 0.000 1.378 179 I CB -0.124 37.919 38.000 0.072 0.000 1.076 179 I HN 0.132 nan 8.210 nan 0.000 0.415 180 L N 0.473 121.692 121.223 -0.007 0.000 2.141 180 L HA -0.141 4.201 4.340 0.002 0.000 0.209 180 L C 2.776 179.589 176.870 -0.096 0.000 1.094 180 L CA 1.377 56.191 54.840 -0.044 0.000 0.763 180 L CB -0.626 41.385 42.059 -0.080 0.000 0.908 180 L HN 0.368 nan 8.230 nan 0.000 0.437 181 S N -0.309 115.325 115.700 -0.109 0.000 2.402 181 S HA -0.233 4.239 4.470 0.002 0.000 0.229 181 S C 1.968 176.472 174.600 -0.160 0.000 1.021 181 S CA 1.142 59.264 58.200 -0.131 0.000 0.974 181 S CB -0.151 62.975 63.200 -0.124 0.000 0.800 181 S HN 0.401 nan 8.310 nan 0.000 0.484 182 K N 0.008 120.292 120.400 -0.195 0.000 2.166 182 K HA 0.109 4.431 4.320 0.002 0.000 0.201 182 K C -0.476 175.813 176.600 -0.517 0.000 1.052 182 K CA 0.426 56.481 56.287 -0.386 0.000 0.969 182 K CB 0.185 32.389 32.500 -0.492 0.000 0.761 182 K HN 0.514 nan 8.250 nan 0.000 0.459 183 Y N 0.228 120.509 120.300 -0.032 0.000 2.748 183 Y HA 0.291 4.843 4.550 0.004 0.000 0.359 183 Y C -2.220 173.634 175.900 -0.077 0.000 1.030 183 Y CA -2.203 55.899 58.100 0.003 0.000 1.169 183 Y CB 1.603 40.083 38.460 0.032 0.000 1.127 183 Y HN 0.120 nan 8.280 nan 0.000 0.644 184 P HA -0.138 nan 4.420 nan 0.000 0.223 184 P C 0.551 177.518 177.300 -0.555 0.000 1.144 184 P CA 1.532 64.383 63.100 -0.416 0.000 0.783 184 P CB -0.002 31.303 31.700 -0.658 0.000 0.771 185 F N -1.955 118.007 119.950 0.020 0.000 2.727 185 F HA 0.212 4.741 4.527 0.002 0.000 0.302 185 F C 1.259 177.062 175.800 0.006 0.000 1.097 185 F CA -0.385 57.610 58.000 -0.009 0.000 1.330 185 F CB -0.312 38.708 39.000 0.034 0.000 1.084 185 F HN -0.207 nan 8.300 nan 0.000 0.578 186 I N 0.062 120.712 120.570 0.133 0.000 2.575 186 I HA -0.048 4.123 4.170 0.002 0.000 0.285 186 I C -0.473 175.695 176.117 0.086 0.000 1.085 186 I CA -0.282 61.099 61.300 0.134 0.000 1.403 186 I CB 0.591 38.650 38.000 0.098 0.000 1.409 186 I HN 0.002 nan 8.210 nan 0.000 0.557 187 Y N 6.539 126.805 120.300 -0.056 0.000 2.535 187 Y HA 0.327 4.879 4.550 0.003 0.000 0.349 187 Y C 0.086 176.132 175.900 0.244 0.000 0.992 187 Y CA -0.409 57.723 58.100 0.053 0.000 1.248 187 Y CB 0.797 39.100 38.460 -0.261 0.000 1.124 187 Y HN 0.383 nan 8.280 nan 0.000 0.520 188 L N 5.151 126.559 121.223 0.309 0.000 2.257 188 L HA 0.466 4.808 4.340 0.002 0.000 0.290 188 L C -1.394 175.645 176.870 0.281 0.000 1.044 188 L CA -0.436 54.576 54.840 0.286 0.000 0.810 188 L CB 0.222 42.365 42.059 0.140 0.000 1.193 188 L HN 0.432 nan 8.230 nan 0.000 0.425 189 F N 3.299 123.379 119.950 0.216 0.000 2.436 189 F HA 0.606 5.135 4.527 0.005 0.000 0.340 189 F C 0.496 176.383 175.800 0.144 0.000 1.113 189 F CA -0.213 57.909 58.000 0.203 0.000 1.022 189 F CB 2.102 41.203 39.000 0.167 0.000 1.128 189 F HN 0.329 nan 8.300 nan 0.000 0.466 190 T N 1.762 116.461 114.554 0.243 0.000 2.821 190 T HA 0.433 4.785 4.350 0.002 0.000 0.306 190 T C 0.067 174.850 174.700 0.139 0.000 1.313 190 T CA -0.466 61.736 62.100 0.169 0.000 1.012 190 T CB 1.414 70.351 68.868 0.115 0.000 1.298 190 T HN 0.197 nan 8.240 nan 0.000 0.502 191 V N 1.107 121.087 119.914 0.109 0.000 2.795 191 V HA 0.609 4.730 4.120 0.002 0.000 0.243 191 V C 0.967 177.100 176.094 0.065 0.000 1.069 191 V CA 1.121 63.474 62.300 0.089 0.000 1.089 191 V CB 0.101 31.966 31.823 0.071 0.000 0.756 191 V HN 0.983 nan 8.190 nan 0.000 0.471 192 A N -0.388 122.468 122.820 0.060 0.000 2.572 192 A HA 0.784 5.106 4.320 0.002 0.000 0.295 192 A C -1.272 176.341 177.584 0.047 0.000 1.072 192 A CA -0.425 51.640 52.037 0.047 0.000 0.691 192 A CB 1.508 20.534 19.000 0.042 0.000 1.291 192 A HN 0.143 nan 8.150 nan 0.000 0.404 193 I N 2.224 122.817 120.570 0.038 0.000 2.390 193 I HA 0.254 4.425 4.170 0.002 0.000 0.283 193 I C -1.030 175.110 176.117 0.039 0.000 1.016 193 I CA -0.583 60.740 61.300 0.039 0.000 1.151 193 I CB 1.510 39.526 38.000 0.027 0.000 1.293 193 I HN 0.515 nan 8.210 nan 0.000 0.458 194 D N 8.728 129.156 120.400 0.047 0.000 2.255 194 D HA 0.185 4.826 4.640 0.002 0.000 0.249 194 D C -1.271 175.058 176.300 0.049 0.000 1.078 194 D CA -1.823 52.204 54.000 0.046 0.000 0.896 194 D CB 1.426 42.256 40.800 0.051 0.000 1.194 194 D HN 0.281 nan 8.370 nan 0.000 0.429 195 P HA -0.137 nan 4.420 nan 0.000 0.218 195 P C -0.044 177.284 177.300 0.047 0.000 1.149 195 P CA 1.312 64.437 63.100 0.041 0.000 0.817 195 P CB 0.608 32.326 31.700 0.030 0.000 0.785 196 E N -1.514 118.713 120.200 0.045 0.000 2.456 196 E HA 0.609 4.960 4.350 0.002 0.000 0.278 196 E C -1.090 175.535 176.600 0.041 0.000 1.034 196 E CA -1.114 55.309 56.400 0.037 0.000 0.846 196 E CB 0.973 30.685 29.700 0.021 0.000 1.460 196 E HN -0.137 nan 8.360 nan 0.000 0.463 197 L N 1.384 122.621 121.223 0.023 0.000 2.341 197 L HA 0.466 4.807 4.340 0.002 0.000 0.267 197 L C -0.187 176.702 176.870 0.032 0.000 1.009 197 L CA -1.274 53.587 54.840 0.035 0.000 0.819 197 L CB 1.596 43.659 42.059 0.008 0.000 1.323 197 L HN 0.659 nan 8.230 nan 0.000 0.425 198 N N 0.061 118.801 118.700 0.066 0.000 2.431 198 N HA 0.044 4.785 4.740 0.002 0.000 0.289 198 N C 0.180 175.716 175.510 0.043 0.000 1.277 198 N CA -0.468 52.610 53.050 0.048 0.000 0.972 198 N CB 0.123 38.641 38.487 0.051 0.000 1.143 198 N HN 0.600 nan 8.380 nan 0.000 0.578 199 N N -1.299 117.419 118.700 0.029 0.000 2.520 199 N HA -0.020 4.721 4.740 0.002 0.000 0.185 199 N C 0.293 175.832 175.510 0.049 0.000 1.068 199 N CA 0.486 53.549 53.050 0.023 0.000 0.911 199 N CB 0.057 38.550 38.487 0.010 0.000 0.961 199 N HN 0.445 nan 8.380 nan 0.000 0.446 200 K N -0.649 119.808 120.400 0.095 0.000 2.372 200 K HA 0.162 4.483 4.320 0.002 0.000 0.200 200 K C 0.642 177.382 176.600 0.233 0.000 1.022 200 K CA 0.281 56.664 56.287 0.160 0.000 1.125 200 K CB 0.940 33.538 32.500 0.164 0.000 0.855 200 K HN 0.168 nan 8.250 nan 0.000 0.524 201 G N 0.969 109.863 108.800 0.156 0.000 2.141 201 G HA2 -0.281 3.681 3.960 0.002 0.000 0.242 201 G HA3 -0.281 3.681 3.960 0.002 0.000 0.242 201 G C -0.411 174.517 174.900 0.046 0.000 0.982 201 G CA -0.176 44.971 45.100 0.079 0.000 0.662 201 G HN 0.218 nan 8.290 nan 0.000 0.527 202 Y N 0.143 120.454 120.300 0.017 0.000 2.299 202 Y HA 0.608 5.159 4.550 0.002 0.000 0.326 202 Y C 1.480 177.394 175.900 0.023 0.000 1.164 202 Y CA -0.958 57.156 58.100 0.023 0.000 1.234 202 Y CB 0.700 39.168 38.460 0.014 0.000 1.219 202 Y HN 0.156 nan 8.280 nan 0.000 0.497 203 I N 4.552 125.199 120.570 0.129 0.000 2.588 203 I HA 0.077 4.248 4.170 0.002 0.000 0.283 203 I C -0.532 175.649 176.117 0.107 0.000 1.119 203 I CA 0.175 61.533 61.300 0.097 0.000 1.419 203 I CB 0.270 38.315 38.000 0.074 0.000 1.394 203 I HN 0.298 nan 8.210 nan 0.000 0.562 204 L N 8.309 129.579 121.223 0.077 0.000 2.333 204 L HA 0.369 4.710 4.340 0.002 0.000 0.280 204 L C -1.530 175.368 176.870 0.046 0.000 1.004 204 L CA -1.414 53.462 54.840 0.058 0.000 0.820 204 L CB 2.146 44.233 42.059 0.045 0.000 1.247 204 L HN 0.399 nan 8.230 nan 0.000 0.416 205 P HA -0.043 nan 4.420 nan 0.000 0.225 205 P C 0.921 178.251 177.300 0.050 0.000 1.156 205 P CA 1.051 64.172 63.100 0.035 0.000 0.787 205 P CB 0.555 32.269 31.700 0.024 0.000 0.802 206 G N 1.531 110.368 108.800 0.061 0.000 2.581 206 G HA2 -0.237 3.724 3.960 0.002 0.000 0.291 206 G HA3 -0.237 3.724 3.960 0.002 0.000 0.291 206 G C 0.235 175.185 174.900 0.082 0.000 1.277 206 G CA 0.883 46.031 45.100 0.079 0.000 0.959 206 G HN 0.477 nan 8.290 nan 0.000 0.554 207 L N -2.740 118.548 121.223 0.107 0.000 3.826 207 L HA 0.689 5.030 4.340 0.002 0.000 0.362 207 L C 1.088 178.014 176.870 0.094 0.000 1.235 207 L CA 0.959 55.868 54.840 0.116 0.000 1.207 207 L CB 0.098 42.275 42.059 0.197 0.000 1.518 207 L HN 2.752 nan 8.230 nan 0.000 0.628 208 G N 0.720 109.598 108.800 0.131 0.000 2.545 208 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 208 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 208 G C -1.028 174.008 174.900 0.227 0.000 1.314 208 G CA -0.003 45.196 45.100 0.165 0.000 0.906 208 G HN 0.557 nan 8.290 nan 0.000 0.563 209 D N 0.888 121.424 120.400 0.227 0.000 2.336 209 D HA 0.637 5.278 4.640 0.002 0.000 0.249 209 D C 1.413 177.723 176.300 0.017 0.000 1.213 209 D CA 1.087 55.191 54.000 0.173 0.000 0.870 209 D CB 0.913 41.836 40.800 0.205 0.000 1.076 209 D HN 1.012 nan 8.370 nan 0.000 0.483 210 A N 3.576 126.417 122.820 0.035 0.000 1.940 210 A HA -0.088 4.233 4.320 0.002 0.000 0.219 210 A C 2.099 179.677 177.584 -0.010 0.000 1.176 210 A CA 1.784 53.845 52.037 0.039 0.000 0.631 210 A CB -1.022 18.076 19.000 0.164 0.000 0.814 210 A HN 0.686 nan 8.150 nan 0.000 0.446 211 G N -0.227 108.614 108.800 0.069 0.000 2.421 211 G HA2 -0.248 3.714 3.960 0.002 0.000 0.216 211 G HA3 -0.248 3.714 3.960 0.002 0.000 0.216 211 G C 1.174 176.125 174.900 0.086 0.000 1.171 211 G CA 1.169 46.363 45.100 0.156 0.000 0.775 211 G HN 0.481 nan 8.290 nan 0.000 0.543 212 D N 0.285 120.690 120.400 0.009 0.000 2.144 212 D HA -0.051 4.590 4.640 0.002 0.000 0.200 212 D C 2.671 178.856 176.300 -0.192 0.000 0.978 212 D CA 0.412 54.391 54.000 -0.035 0.000 0.833 212 D CB -0.125 40.663 40.800 -0.020 0.000 0.961 212 D HN 0.046 nan 8.370 nan 0.000 0.470 213 R N 0.763 121.020 120.500 -0.404 0.000 2.096 213 R HA -0.014 4.328 4.340 0.002 0.000 0.235 213 R C 2.004 177.799 176.300 -0.842 0.000 1.127 213 R CA 0.993 56.595 56.100 -0.831 0.000 0.968 213 R CB -0.671 28.634 30.300 -1.659 0.000 0.861 213 R HN 0.176 nan 8.270 nan 0.000 0.440 214 A N -0.998 121.440 122.820 -0.636 0.000 1.943 214 A HA 0.105 4.427 4.320 0.002 0.000 0.213 214 A C 1.381 178.543 177.584 -0.703 0.000 1.181 214 A CA 0.511 52.217 52.037 -0.552 0.000 0.653 214 A CB 0.010 18.591 19.000 -0.699 0.000 0.833 214 A HN 0.257 nan 8.150 nan 0.000 0.451 215 F N -1.097 118.844 119.950 -0.014 0.000 2.746 215 F HA 0.454 4.982 4.527 0.002 0.000 0.320 215 F C 1.319 177.110 175.800 -0.014 0.000 1.097 215 F CA 0.358 58.358 58.000 0.001 0.000 1.195 215 F CB 0.589 39.596 39.000 0.012 0.000 1.056 215 F HN 0.437 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.847 108.800 0.078 0.000 5.446 216 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 216 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 216 G CA 0.000 45.126 45.100 0.043 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925