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 1wbe_1_A DATA FIRST_RESID 6 DATA SEQUENCE EHLLRPLPAD KQIETGPFLE AVSHLPPFFD CLGSPVFTPI KADISGNITK DATA SEQUENCE IKAVYDTNPT KFRTLQNILE VEKEMYGAEW PKVGATLALM WLKRGLRFIQ DATA SEQUENCE VFLQSICDGE RDENHPNLIR VNATKAYEMA LKKYHGWIVQ KIFQAALYAA DATA SEQUENCE PYKSDFLKAL SKGQNVTEEE CLEKVRLFLV NYTATIDVIY EMYTRMNAEL DATA SEQUENCE NYKV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.506 176.600 -0.157 0.000 1.382 6 E CA 0.000 56.315 56.400 -0.143 0.000 0.976 6 E CB 0.000 29.596 29.700 -0.173 0.000 0.812 7 H N -0.744 118.318 119.070 -0.012 0.000 3.566 7 H HA 0.395 4.952 4.556 0.002 0.000 0.264 7 H C -0.617 174.839 175.328 0.213 0.000 1.090 7 H CA -0.496 55.573 56.048 0.035 0.000 1.158 7 H CB -1.206 28.524 29.762 -0.053 0.000 2.135 7 H HN -0.053 nan 8.280 nan 0.000 0.859 8 L N 1.629 123.015 121.223 0.271 0.000 2.506 8 L HA 0.189 4.530 4.340 0.002 0.000 0.281 8 L C 0.471 177.503 176.870 0.269 0.000 1.228 8 L CA 0.133 55.158 54.840 0.308 0.000 0.850 8 L CB -0.027 42.121 42.059 0.147 0.000 1.110 8 L HN 0.209 nan 8.230 nan 0.000 0.496 9 L N 2.648 124.007 121.223 0.227 0.000 2.453 9 L HA 0.305 4.647 4.340 0.002 0.000 0.261 9 L C 0.843 177.800 176.870 0.144 0.000 1.179 9 L CA 0.065 55.024 54.840 0.200 0.000 0.813 9 L CB 0.189 42.374 42.059 0.210 0.000 1.110 9 L HN 0.470 nan 8.230 nan 0.000 0.466 10 R N 1.892 122.479 120.500 0.144 0.000 2.756 10 R HA 0.117 4.458 4.340 0.002 0.000 0.264 10 R C -2.101 174.252 176.300 0.088 0.000 1.026 10 R CA -1.353 54.812 56.100 0.109 0.000 1.121 10 R CB -0.259 30.107 30.300 0.111 0.000 0.999 10 R HN 0.399 nan 8.270 nan 0.000 0.449 11 P HA -0.067 nan 4.420 nan 0.000 0.268 11 P C -0.682 176.647 177.300 0.048 0.000 1.208 11 P CA -0.329 62.800 63.100 0.049 0.000 0.777 11 P CB 0.401 32.124 31.700 0.039 0.000 0.875 12 L N 5.048 126.292 121.223 0.035 0.000 2.433 12 L HA 0.268 4.609 4.340 0.002 0.000 0.275 12 L C -2.087 174.797 176.870 0.024 0.000 1.128 12 L CA -1.513 53.344 54.840 0.028 0.000 0.875 12 L CB -0.777 41.292 42.059 0.015 0.000 1.171 12 L HN 0.296 nan 8.230 nan 0.000 0.463 13 P HA 0.147 nan 4.420 nan 0.000 0.270 13 P C 0.259 177.568 177.300 0.014 0.000 1.223 13 P CA 0.058 63.171 63.100 0.021 0.000 0.785 13 P CB 0.631 32.345 31.700 0.023 0.000 0.923 14 A N 2.212 125.040 122.820 0.013 0.000 1.917 14 A HA -0.222 4.100 4.320 0.002 0.000 0.219 14 A C 1.565 179.153 177.584 0.007 0.000 1.182 14 A CA 2.193 54.236 52.037 0.009 0.000 0.633 14 A CB -1.353 17.652 19.000 0.009 0.000 0.819 14 A HN 0.703 nan 8.150 nan 0.000 0.448 15 D N -1.438 118.966 120.400 0.008 0.000 2.363 15 D HA -0.046 4.596 4.640 0.002 0.000 0.226 15 D C 0.558 176.860 176.300 0.004 0.000 1.020 15 D CA 0.609 54.612 54.000 0.005 0.000 0.892 15 D CB -0.501 40.302 40.800 0.006 0.000 0.900 15 D HN 0.519 nan 8.370 nan 0.000 0.531 16 K N -1.109 119.294 120.400 0.004 0.000 3.193 16 K HA -0.167 4.154 4.320 0.002 0.000 0.294 16 K C -0.557 176.041 176.600 -0.003 0.000 1.185 16 K CA 0.720 57.008 56.287 0.001 0.000 0.866 16 K CB -1.154 31.346 32.500 -0.000 0.000 1.227 16 K HN 0.341 nan 8.250 nan 0.000 0.467 17 Q N 1.043 120.844 119.800 0.001 0.000 2.337 17 Q HA 0.258 4.599 4.340 0.002 0.000 0.255 17 Q C 0.260 176.261 176.000 0.002 0.000 0.997 17 Q CA 0.076 55.879 55.803 0.000 0.000 0.925 17 Q CB 0.640 29.383 28.738 0.008 0.000 1.212 17 Q HN 0.165 nan 8.270 nan 0.000 0.436 18 I N 2.568 123.126 120.570 -0.020 0.000 2.352 18 I HA 0.108 4.280 4.170 0.002 0.000 0.290 18 I C 0.793 176.907 176.117 -0.005 0.000 1.036 18 I CA -0.303 60.980 61.300 -0.028 0.000 1.336 18 I CB 0.453 38.381 38.000 -0.121 0.000 1.407 18 I HN 0.403 nan 8.210 nan 0.000 0.497 19 E N 4.688 124.912 120.200 0.040 0.000 2.366 19 E HA 0.055 4.406 4.350 0.002 0.000 0.266 19 E C 0.758 177.386 176.600 0.048 0.000 1.015 19 E CA -0.043 56.393 56.400 0.060 0.000 0.906 19 E CB 0.925 30.673 29.700 0.080 0.000 0.979 19 E HN 0.519 nan 8.360 nan 0.000 0.443 20 T N 2.737 117.287 114.554 -0.006 0.000 2.708 20 T HA -0.140 4.211 4.350 0.002 0.000 0.266 20 T C 1.761 176.284 174.700 -0.296 0.000 1.037 20 T CA 1.320 63.345 62.100 -0.125 0.000 1.146 20 T CB -0.185 68.559 68.868 -0.206 0.000 0.865 20 T HN 0.719 nan 8.240 nan 0.000 0.435 21 G N 2.242 110.767 108.800 -0.459 0.000 2.433 21 G HA2 -0.114 3.848 3.960 0.002 0.000 0.216 21 G HA3 -0.114 3.848 3.960 0.002 0.000 0.216 21 G C -0.726 174.139 174.900 -0.057 0.000 1.186 21 G CA 0.499 45.376 45.100 -0.370 0.000 0.779 21 G HN 0.402 nan 8.290 nan 0.000 0.543 22 P HA -0.085 nan 4.420 nan 0.000 0.218 22 P C 1.511 178.885 177.300 0.123 0.000 1.149 22 P CA 0.552 63.708 63.100 0.092 0.000 0.817 22 P CB -0.080 31.688 31.700 0.114 0.000 0.785 23 F N 0.470 120.421 119.950 0.001 0.000 2.075 23 F HA -0.168 4.361 4.527 0.002 0.000 0.297 23 F C 1.919 177.737 175.800 0.030 0.000 1.113 23 F CA 1.540 59.559 58.000 0.032 0.000 1.218 23 F CB -1.056 37.954 39.000 0.016 0.000 0.984 23 F HN -0.276 nan 8.300 nan 0.000 0.472 24 L N 0.656 121.822 121.223 -0.095 0.000 2.079 24 L HA -0.235 4.107 4.340 0.002 0.000 0.210 24 L C 2.641 179.405 176.870 -0.176 0.000 1.081 24 L CA 1.982 56.707 54.840 -0.192 0.000 0.752 24 L CB -1.169 40.843 42.059 -0.078 0.000 0.896 24 L HN 0.391 nan 8.230 nan 0.000 0.433 25 E N 0.885 121.026 120.200 -0.098 0.000 2.051 25 E HA -0.238 4.113 4.350 0.002 0.000 0.192 25 E C 2.206 178.726 176.600 -0.134 0.000 0.991 25 E CA 1.281 57.625 56.400 -0.094 0.000 0.799 25 E CB -0.289 29.414 29.700 0.004 0.000 0.748 25 E HN 0.395 nan 8.360 nan 0.000 0.449 26 A N 1.992 124.804 122.820 -0.013 0.000 1.855 26 A HA -0.118 4.204 4.320 0.002 0.000 0.215 26 A C 2.624 180.249 177.584 0.069 0.000 1.191 26 A CA 2.042 54.167 52.037 0.146 0.000 0.613 26 A CB -1.054 18.051 19.000 0.175 0.000 0.829 26 A HN 0.387 nan 8.150 nan 0.000 0.442 27 V N -2.668 117.166 119.914 -0.134 0.000 2.809 27 V HA -0.091 4.030 4.120 0.002 0.000 0.256 27 V C 1.934 177.996 176.094 -0.052 0.000 1.080 27 V CA 2.237 64.485 62.300 -0.087 0.000 1.102 27 V CB -0.926 30.742 31.823 -0.259 0.000 0.705 27 V HN 0.327 nan 8.190 nan 0.000 0.475 28 S N 0.056 115.665 115.700 -0.152 0.000 2.474 28 S HA -0.091 4.380 4.470 0.002 0.000 0.235 28 S C 1.600 176.123 174.600 -0.128 0.000 0.997 28 S CA 1.124 59.234 58.200 -0.150 0.000 0.949 28 S CB -0.643 62.430 63.200 -0.210 0.000 0.766 28 S HN 0.803 nan 8.310 nan 0.000 0.517 29 H N 0.506 119.618 119.070 0.070 0.000 2.547 29 H HA 0.226 4.784 4.556 0.002 0.000 0.266 29 H C 1.610 177.041 175.328 0.172 0.000 0.988 29 H CA 0.367 56.470 56.048 0.091 0.000 1.147 29 H CB -0.030 29.809 29.762 0.128 0.000 1.365 29 H HN 0.377 nan 8.280 nan 0.000 0.589 30 L N 0.238 121.631 121.223 0.283 0.000 2.168 30 L HA 0.029 4.370 4.340 0.002 0.000 0.203 30 L C -0.428 176.731 176.870 0.482 0.000 1.078 30 L CA 0.273 55.345 54.840 0.387 0.000 0.780 30 L CB -1.201 41.037 42.059 0.299 0.000 0.939 30 L HN 0.109 nan 8.230 nan 0.000 0.451 31 P HA -0.153 nan 4.420 nan 0.000 0.217 31 P C -1.441 176.036 177.300 0.295 0.000 1.151 31 P CA 1.593 64.828 63.100 0.226 0.000 0.849 31 P CB -1.037 30.676 31.700 0.023 0.000 0.787 32 P HA -0.141 nan 4.420 nan 0.000 0.221 32 P C 1.034 178.327 177.300 -0.012 0.000 1.145 32 P CA 1.160 64.266 63.100 0.011 0.000 0.795 32 P CB -0.612 31.008 31.700 -0.134 0.000 0.775 33 F N -2.310 117.728 119.950 0.147 0.000 2.407 33 F HA -0.003 4.526 4.527 0.003 0.000 0.299 33 F C 1.841 177.699 175.800 0.097 0.000 1.097 33 F CA 0.959 58.990 58.000 0.052 0.000 1.422 33 F CB -1.081 37.883 39.000 -0.060 0.000 1.067 33 F HN -0.136 nan 8.300 nan 0.000 0.539 34 F N -0.035 120.053 119.950 0.229 0.000 2.546 34 F HA -0.125 4.404 4.527 0.002 0.000 0.298 34 F C 1.373 177.217 175.800 0.074 0.000 1.120 34 F CA 0.568 58.665 58.000 0.162 0.000 1.456 34 F CB -0.222 38.862 39.000 0.140 0.000 1.088 34 F HN -0.072 nan 8.300 nan 0.000 0.572 35 D N -1.725 118.799 120.400 0.206 0.000 2.398 35 D HA 0.069 4.710 4.640 0.002 0.000 0.210 35 D C 1.659 177.982 176.300 0.039 0.000 1.094 35 D CA 0.249 54.303 54.000 0.091 0.000 0.839 35 D CB -0.387 40.443 40.800 0.049 0.000 0.963 35 D HN 0.207 nan 8.370 nan 0.000 0.506 36 C N 0.297 119.623 119.300 0.044 0.000 2.422 36 C HA 0.022 4.483 4.460 0.002 0.000 0.286 36 C C 2.051 177.047 174.990 0.011 0.000 1.412 36 C CA 0.418 59.438 59.018 0.003 0.000 1.786 36 C CB -0.882 26.864 27.740 0.010 0.000 1.835 36 C HN 0.342 nan 8.230 nan 0.000 0.533 37 L N -0.194 121.048 121.223 0.032 0.000 2.700 37 L HA 0.297 4.638 4.340 0.002 0.000 0.234 37 L C 1.721 178.601 176.870 0.015 0.000 1.156 37 L CA 0.630 55.487 54.840 0.027 0.000 0.946 37 L CB -0.367 41.717 42.059 0.042 0.000 1.216 37 L HN 0.536 nan 8.230 nan 0.000 0.493 38 G N -0.235 108.571 108.800 0.010 0.000 4.951 38 G HA2 -0.338 3.623 3.960 0.002 0.000 0.295 38 G HA3 -0.338 3.623 3.960 0.002 0.000 0.295 38 G C 0.396 175.299 174.900 0.006 0.000 1.540 38 G CA 0.134 45.236 45.100 0.004 0.000 1.044 38 G HN 0.262 nan 8.290 nan 0.000 0.731 39 S N 3.976 119.677 115.700 0.002 0.000 2.525 39 S HA 0.495 4.966 4.470 0.002 0.000 0.285 39 S C -1.890 172.712 174.600 0.003 0.000 1.283 39 S CA -0.256 57.942 58.200 -0.003 0.000 1.072 39 S CB 0.633 63.826 63.200 -0.011 0.000 0.867 39 S HN 0.414 nan 8.310 nan 0.000 0.492 40 P HA 0.084 nan 4.420 nan 0.000 0.266 40 P C -0.707 176.603 177.300 0.017 0.000 1.195 40 P CA -0.331 62.795 63.100 0.043 0.000 0.768 40 P CB 0.389 32.116 31.700 0.044 0.000 0.838 41 V N 0.122 120.054 119.914 0.031 0.000 2.881 41 V HA 0.540 4.661 4.120 0.002 0.000 0.316 41 V C -0.317 175.826 176.094 0.082 0.000 1.070 41 V CA -0.953 61.275 62.300 -0.120 0.000 0.976 41 V CB 0.539 32.123 31.823 -0.397 0.000 1.038 41 V HN 0.414 nan 8.190 nan 0.000 0.446 42 F N 1.604 121.604 119.950 0.083 0.000 3.004 42 F HA -0.222 4.306 4.527 0.002 0.000 0.264 42 F C 1.670 177.519 175.800 0.081 0.000 0.979 42 F CA 1.109 59.166 58.000 0.094 0.000 0.896 42 F CB -2.661 36.475 39.000 0.227 0.000 0.813 42 F HN 0.981 nan 8.300 nan 0.000 0.804 43 T N -2.300 112.340 114.554 0.142 0.000 2.759 43 T HA -0.133 4.219 4.350 0.002 0.000 0.269 43 T C -0.277 174.394 174.700 -0.048 0.000 1.042 43 T CA 1.475 63.587 62.100 0.019 0.000 1.140 43 T CB -0.902 67.958 68.868 -0.013 0.000 0.864 43 T HN 0.260 nan 8.240 nan 0.000 0.455 44 P HA 0.154 nan 4.420 nan 0.000 0.220 44 P C 1.471 178.716 177.300 -0.091 0.000 1.148 44 P CA 0.667 63.727 63.100 -0.067 0.000 0.803 44 P CB -0.169 31.502 31.700 -0.047 0.000 0.782 45 I N -0.611 119.906 120.570 -0.088 0.000 2.277 45 I HA -0.149 4.022 4.170 0.002 0.000 0.243 45 I C 2.495 178.421 176.117 -0.318 0.000 1.094 45 I CA 1.053 62.262 61.300 -0.152 0.000 1.393 45 I CB -0.384 37.506 38.000 -0.182 0.000 1.078 45 I HN -0.105 nan 8.210 nan 0.000 0.417 46 K N 1.608 121.636 120.400 -0.620 0.000 2.020 46 K HA -0.251 4.070 4.320 0.002 0.000 0.212 46 K C 2.178 178.543 176.600 -0.392 0.000 1.050 46 K CA 1.928 57.673 56.287 -0.903 0.000 0.929 46 K CB -0.147 31.881 32.500 -0.787 0.000 0.714 46 K HN 0.295 nan 8.250 nan 0.000 0.443 47 A N 1.439 124.112 122.820 -0.246 0.000 1.902 47 A HA -0.187 4.134 4.320 0.002 0.000 0.217 47 A C 1.699 179.200 177.584 -0.137 0.000 1.181 47 A CA 2.024 53.965 52.037 -0.160 0.000 0.623 47 A CB -0.516 18.408 19.000 -0.127 0.000 0.818 47 A HN 0.412 nan 8.150 nan 0.000 0.443 48 D N -0.017 120.303 120.400 -0.134 0.000 2.117 48 D HA -0.084 4.558 4.640 0.002 0.000 0.198 48 D C 1.875 178.141 176.300 -0.056 0.000 0.982 48 D CA 1.000 54.941 54.000 -0.098 0.000 0.828 48 D CB -0.344 40.409 40.800 -0.078 0.000 0.967 48 D HN 0.516 nan 8.370 nan 0.000 0.464 49 I N 0.689 121.220 120.570 -0.064 0.000 2.127 49 I HA -0.279 3.892 4.170 0.002 0.000 0.241 49 I C 2.401 178.501 176.117 -0.029 0.000 1.075 49 I CA 0.954 62.245 61.300 -0.016 0.000 1.334 49 I CB -0.188 37.806 38.000 -0.011 0.000 1.040 49 I HN -0.100 nan 8.210 nan 0.000 0.405 50 S N 0.540 116.196 115.700 -0.074 0.000 2.368 50 S HA -0.135 4.336 4.470 0.002 0.000 0.225 50 S C 2.066 176.642 174.600 -0.041 0.000 1.030 50 S CA 1.445 59.611 58.200 -0.057 0.000 0.999 50 S CB -0.671 62.482 63.200 -0.077 0.000 0.844 50 S HN 0.662 nan 8.310 nan 0.000 0.459 51 G N 2.110 110.879 108.800 -0.051 0.000 2.402 51 G HA2 -0.193 3.769 3.960 0.002 0.000 0.216 51 G HA3 -0.193 3.769 3.960 0.002 0.000 0.216 51 G C 1.381 176.268 174.900 -0.022 0.000 1.162 51 G CA 0.590 45.663 45.100 -0.045 0.000 0.777 51 G HN 0.413 nan 8.290 nan 0.000 0.539 52 N N 0.583 119.278 118.700 -0.007 0.000 2.216 52 N HA -0.002 4.740 4.740 0.002 0.000 0.183 52 N C 2.271 177.806 175.510 0.041 0.000 1.017 52 N CA 0.565 53.632 53.050 0.029 0.000 0.861 52 N CB -0.126 38.400 38.487 0.064 0.000 0.986 52 N HN 0.328 nan 8.380 nan 0.000 0.428 53 I N 0.978 121.565 120.570 0.029 0.000 2.163 53 I HA -0.267 3.904 4.170 0.002 0.000 0.243 53 I C 2.033 178.162 176.117 0.020 0.000 1.085 53 I CA 1.143 62.457 61.300 0.023 0.000 1.347 53 I CB -0.553 37.441 38.000 -0.011 0.000 1.044 53 I HN 0.092 nan 8.210 nan 0.000 0.408 54 T N 0.616 115.175 114.554 0.007 0.000 2.720 54 T HA -0.198 4.153 4.350 0.002 0.000 0.268 54 T C 1.892 176.602 174.700 0.018 0.000 1.037 54 T CA 1.384 63.489 62.100 0.008 0.000 1.144 54 T CB -0.155 68.710 68.868 -0.005 0.000 0.864 54 T HN 0.321 nan 8.240 nan 0.000 0.444 55 K N 0.449 120.858 120.400 0.016 0.000 2.057 55 K HA 0.038 4.360 4.320 0.002 0.000 0.206 55 K C 2.210 178.823 176.600 0.023 0.000 1.050 55 K CA 1.144 57.440 56.287 0.016 0.000 0.935 55 K CB -0.289 32.219 32.500 0.013 0.000 0.715 55 K HN 0.338 nan 8.250 nan 0.000 0.439 56 I N 1.175 121.770 120.570 0.040 0.000 2.252 56 I HA -0.260 3.911 4.170 0.002 0.000 0.245 56 I C 2.506 178.659 176.117 0.061 0.000 1.102 56 I CA 1.135 62.463 61.300 0.047 0.000 1.385 56 I CB -0.188 37.866 38.000 0.090 0.000 1.064 56 I HN 0.103 nan 8.210 nan 0.000 0.414 57 K N 1.424 121.869 120.400 0.075 0.000 2.097 57 K HA -0.187 4.134 4.320 0.002 0.000 0.206 57 K C 2.211 178.885 176.600 0.124 0.000 1.049 57 K CA 1.440 57.801 56.287 0.124 0.000 0.933 57 K CB -0.116 32.437 32.500 0.088 0.000 0.717 57 K HN 0.306 nan 8.250 nan 0.000 0.442 58 A N 0.472 123.330 122.820 0.063 0.000 1.902 58 A HA -0.120 4.201 4.320 0.002 0.000 0.217 58 A C 2.216 179.813 177.584 0.021 0.000 1.181 58 A CA 1.729 53.790 52.037 0.041 0.000 0.623 58 A CB -0.638 18.377 19.000 0.024 0.000 0.818 58 A HN 0.168 nan 8.150 nan 0.000 0.443 59 V N -1.388 118.507 119.914 -0.032 0.000 2.307 59 V HA -0.269 3.852 4.120 0.002 0.000 0.245 59 V C 2.363 178.335 176.094 -0.204 0.000 1.045 59 V CA 2.073 64.264 62.300 -0.182 0.000 1.024 59 V CB -1.109 30.503 31.823 -0.351 0.000 0.651 59 V HN 0.707 nan 8.190 nan 0.000 0.449 60 Y N 1.722 121.906 120.300 -0.194 0.000 2.114 60 Y HA -0.282 4.270 4.550 0.003 0.000 0.282 60 Y C 2.280 178.261 175.900 0.134 0.000 1.165 60 Y CA 2.111 60.220 58.100 0.015 0.000 1.148 60 Y CB -0.500 37.995 38.460 0.058 0.000 0.972 60 Y HN 0.314 nan 8.280 nan 0.000 0.504 61 D N -0.742 119.661 120.400 0.005 0.000 2.263 61 D HA -0.143 4.499 4.640 0.002 0.000 0.208 61 D C 2.285 178.552 176.300 -0.054 0.000 0.971 61 D CA 1.731 55.687 54.000 -0.074 0.000 0.867 61 D CB -0.471 40.353 40.800 0.041 0.000 0.929 61 D HN 0.623 nan 8.370 nan 0.000 0.492 62 T N -2.352 112.215 114.554 0.022 0.000 2.951 62 T HA -0.111 4.240 4.350 0.002 0.000 0.268 62 T C 0.971 175.712 174.700 0.068 0.000 1.073 62 T CA 0.571 62.710 62.100 0.066 0.000 1.134 62 T CB 0.233 69.174 68.868 0.122 0.000 0.884 62 T HN -0.110 nan 8.240 nan 0.000 0.479 63 N N 0.729 119.485 118.700 0.094 0.000 2.884 63 N HA 0.254 4.996 4.740 0.002 0.000 0.211 63 N C -2.876 172.615 175.510 -0.031 0.000 1.442 63 N CA -1.142 51.924 53.050 0.028 0.000 0.757 63 N CB 1.490 39.980 38.487 0.005 0.000 1.461 63 N HN -0.020 nan 8.380 nan 0.000 0.557 64 P HA -0.063 nan 4.420 nan 0.000 0.217 64 P C 1.151 178.425 177.300 -0.042 0.000 1.148 64 P CA 1.444 64.300 63.100 -0.407 0.000 0.828 64 P CB 0.482 31.924 31.700 -0.430 0.000 0.783 65 T N -0.740 113.784 114.554 -0.050 0.000 2.812 65 T HA -0.116 4.236 4.350 0.002 0.000 0.264 65 T C 1.756 176.416 174.700 -0.066 0.000 1.042 65 T CA 1.116 63.203 62.100 -0.022 0.000 1.140 65 T CB -0.456 68.391 68.868 -0.035 0.000 0.870 65 T HN 0.190 nan 8.240 nan 0.000 0.445 66 K N 0.177 120.464 120.400 -0.189 0.000 2.103 66 K HA -0.074 4.247 4.320 0.002 0.000 0.207 66 K C 0.271 176.612 176.600 -0.433 0.000 1.048 66 K CA 1.267 57.311 56.287 -0.406 0.000 0.930 66 K CB -0.114 31.973 32.500 -0.688 0.000 0.716 66 K HN 0.288 nan 8.250 nan 0.000 0.444 67 F N 0.526 120.527 119.950 0.085 0.000 2.923 67 F HA 0.315 4.843 4.527 0.002 0.000 0.314 67 F C 1.435 177.401 175.800 0.278 0.000 1.196 67 F CA -0.539 57.568 58.000 0.179 0.000 1.320 67 F CB 0.256 39.401 39.000 0.241 0.000 0.953 67 F HN -0.048 nan 8.300 nan 0.000 0.505 68 R N 0.339 121.012 120.500 0.288 0.000 2.096 68 R HA -0.082 4.259 4.340 0.002 0.000 0.235 68 R C 0.704 177.131 176.300 0.213 0.000 1.127 68 R CA 1.646 57.914 56.100 0.281 0.000 0.968 68 R CB -0.017 30.373 30.300 0.150 0.000 0.861 68 R HN 0.379 nan 8.270 nan 0.000 0.440 69 T N -3.598 111.050 114.554 0.157 0.000 2.942 69 T HA 0.297 4.648 4.350 0.002 0.000 0.289 69 T C 1.334 176.088 174.700 0.091 0.000 1.044 69 T CA -0.900 61.254 62.100 0.090 0.000 1.023 69 T CB 1.547 70.445 68.868 0.051 0.000 1.123 69 T HN 0.024 nan 8.240 nan 0.000 0.512 70 L N 0.334 121.566 121.223 0.016 0.000 2.083 70 L HA -0.106 4.236 4.340 0.002 0.000 0.209 70 L C 3.092 179.982 176.870 0.033 0.000 1.083 70 L CA 1.537 56.378 54.840 0.001 0.000 0.752 70 L CB -0.601 41.384 42.059 -0.124 0.000 0.899 70 L HN 0.846 nan 8.230 nan 0.000 0.433 71 Q N 0.803 120.610 119.800 0.013 0.000 2.124 71 Q HA -0.220 4.122 4.340 0.002 0.000 0.202 71 Q C 1.857 177.879 176.000 0.036 0.000 0.977 71 Q CA 1.879 57.685 55.803 0.007 0.000 0.850 71 Q CB -0.028 28.705 28.738 -0.008 0.000 0.901 71 Q HN 0.578 nan 8.270 nan 0.000 0.429 72 N N -0.011 118.729 118.700 0.066 0.000 2.104 72 N HA -0.161 4.580 4.740 0.002 0.000 0.190 72 N C 1.790 177.412 175.510 0.186 0.000 1.024 72 N CA 1.381 54.481 53.050 0.084 0.000 0.853 72 N CB -0.132 38.411 38.487 0.094 0.000 1.008 72 N HN 0.261 nan 8.380 nan 0.000 0.424 73 I N 0.544 121.289 120.570 0.292 0.000 2.163 73 I HA -0.279 3.892 4.170 0.002 0.000 0.243 73 I C 1.791 178.078 176.117 0.283 0.000 1.085 73 I CA 1.072 62.607 61.300 0.391 0.000 1.347 73 I CB -0.194 37.953 38.000 0.246 0.000 1.044 73 I HN 0.121 nan 8.210 nan 0.000 0.408 74 L N 0.376 121.712 121.223 0.189 0.000 2.056 74 L HA -0.183 4.159 4.340 0.002 0.000 0.207 74 L C 2.426 179.275 176.870 -0.034 0.000 1.078 74 L CA 1.752 56.728 54.840 0.228 0.000 0.749 74 L CB -0.700 41.452 42.059 0.154 0.000 0.901 74 L HN 0.181 nan 8.230 nan 0.000 0.433 75 E N -0.990 119.169 120.200 -0.067 0.000 2.031 75 E HA -0.202 4.149 4.350 0.002 0.000 0.193 75 E C 2.254 178.741 176.600 -0.189 0.000 0.994 75 E CA 1.555 57.850 56.400 -0.174 0.000 0.800 75 E CB -0.180 29.460 29.700 -0.100 0.000 0.752 75 E HN 0.227 nan 8.360 nan 0.000 0.447 76 V N 1.428 121.304 119.914 -0.063 0.000 2.295 76 V HA -0.247 3.874 4.120 0.002 0.000 0.246 76 V C 2.041 178.112 176.094 -0.037 0.000 1.049 76 V CA 1.879 64.148 62.300 -0.050 0.000 1.024 76 V CB -0.432 31.380 31.823 -0.018 0.000 0.648 76 V HN 0.248 nan 8.190 nan 0.000 0.447 77 E N -0.104 120.153 120.200 0.094 0.000 2.150 77 E HA -0.243 4.109 4.350 0.002 0.000 0.193 77 E C 2.247 178.775 176.600 -0.120 0.000 0.985 77 E CA 1.067 57.582 56.400 0.192 0.000 0.814 77 E CB -0.116 29.928 29.700 0.573 0.000 0.752 77 E HN 0.543 nan 8.360 nan 0.000 0.466 78 K N 1.257 121.177 120.400 -0.800 0.000 2.032 78 K HA -0.220 4.102 4.320 0.002 0.000 0.209 78 K C 2.233 178.567 176.600 -0.443 0.000 1.048 78 K CA 1.326 56.896 56.287 -1.195 0.000 0.927 78 K CB 0.077 31.629 32.500 -1.580 0.000 0.712 78 K HN -0.059 nan 8.250 nan 0.000 0.441 79 E N 0.899 120.895 120.200 -0.341 0.000 2.072 79 E HA -0.218 4.134 4.350 0.002 0.000 0.191 79 E C 1.972 178.458 176.600 -0.189 0.000 0.985 79 E CA 1.403 57.673 56.400 -0.216 0.000 0.801 79 E CB -0.136 29.452 29.700 -0.186 0.000 0.750 79 E HN 0.417 nan 8.360 nan 0.000 0.452 80 M N -0.729 118.719 119.600 -0.253 0.000 2.117 80 M HA -0.204 4.277 4.480 0.002 0.000 0.262 80 M C 1.191 177.268 176.300 -0.372 0.000 1.065 80 M CA 1.627 56.689 55.300 -0.396 0.000 1.114 80 M CB -0.051 32.155 32.600 -0.657 0.000 1.361 80 M HN 0.055 nan 8.290 nan 0.000 0.408 81 Y N -0.158 120.169 120.300 0.045 0.000 2.444 81 Y HA 0.395 4.946 4.550 0.002 0.000 0.249 81 Y C 1.578 177.536 175.900 0.097 0.000 1.134 81 Y CA 0.118 58.277 58.100 0.098 0.000 1.261 81 Y CB -0.461 38.108 38.460 0.182 0.000 1.143 81 Y HN 0.466 nan 8.280 nan 0.000 0.523 82 G N 1.439 110.334 108.800 0.158 0.000 2.611 82 G HA2 -0.402 3.559 3.960 0.002 0.000 0.301 82 G HA3 -0.402 3.559 3.960 0.002 0.000 0.301 82 G C 1.505 176.520 174.900 0.191 0.000 1.233 82 G CA 0.804 45.975 45.100 0.119 0.000 0.993 82 G HN 0.596 nan 8.290 nan 0.000 0.553 83 A N -0.460 122.449 122.820 0.147 0.000 2.121 83 A HA 0.134 4.455 4.320 0.002 0.000 0.218 83 A C 2.130 179.810 177.584 0.160 0.000 1.154 83 A CA 2.292 54.415 52.037 0.144 0.000 0.679 83 A CB -0.410 18.645 19.000 0.092 0.000 0.795 83 A HN 0.804 nan 8.150 nan 0.000 0.458 84 E N -1.588 118.717 120.200 0.174 0.000 2.150 84 E HA -0.146 4.205 4.350 0.002 0.000 0.193 84 E C 0.451 177.149 176.600 0.163 0.000 0.985 84 E CA -0.109 56.369 56.400 0.129 0.000 0.814 84 E CB -0.043 29.723 29.700 0.110 0.000 0.752 84 E HN 0.701 nan 8.360 nan 0.000 0.466 85 W N 2.032 123.378 121.300 0.076 0.000 2.181 85 W HA 0.043 4.704 4.660 0.002 0.000 0.335 85 W C -1.815 174.732 176.519 0.047 0.000 1.310 85 W CA -1.482 55.908 57.345 0.075 0.000 1.226 85 W CB 0.774 30.308 29.460 0.123 0.000 1.155 85 W HN -0.031 nan 8.180 nan 0.000 0.565 86 P HA 0.019 nan 4.420 nan 0.000 0.261 86 P C -0.161 176.824 177.300 -0.526 0.000 1.352 86 P CA 0.340 62.632 63.100 -1.346 0.000 0.891 86 P CB 0.203 30.970 31.700 -1.555 0.000 1.383 87 K N 0.869 121.123 120.400 -0.244 0.000 3.216 87 K HA 0.317 4.639 4.320 0.002 0.000 0.277 87 K C -0.808 175.725 176.600 -0.113 0.000 1.246 87 K CA -0.159 56.054 56.287 -0.123 0.000 1.227 87 K CB -0.286 32.148 32.500 -0.110 0.000 1.487 87 K HN -0.077 nan 8.250 nan 0.000 0.341 88 V N -0.142 119.695 119.914 -0.130 0.000 3.120 88 V HA 0.580 4.701 4.120 0.002 0.000 0.303 88 V C 0.169 176.193 176.094 -0.117 0.000 1.238 88 V CA 0.355 62.541 62.300 -0.192 0.000 1.008 88 V CB 1.635 33.228 31.823 -0.383 0.000 1.064 88 V HN 0.785 nan 8.190 nan 0.000 0.434 89 G N 3.948 112.661 108.800 -0.145 0.000 2.574 89 G HA2 -0.056 3.906 3.960 0.002 0.000 0.282 89 G HA3 -0.056 3.906 3.960 0.002 0.000 0.282 89 G C 1.137 176.058 174.900 0.034 0.000 1.257 89 G CA 0.659 45.734 45.100 -0.042 0.000 0.956 89 G HN 2.240 nan 8.290 nan 0.000 0.560 90 A N -2.025 120.833 122.820 0.063 0.000 2.014 90 A HA 0.222 4.543 4.320 0.002 0.000 0.218 90 A C 2.553 180.211 177.584 0.124 0.000 1.163 90 A CA 2.704 54.780 52.037 0.064 0.000 0.652 90 A CB -0.762 18.238 19.000 0.000 0.000 0.808 90 A HN 1.203 nan 8.150 nan 0.000 0.449 91 T N 0.170 114.825 114.554 0.168 0.000 2.720 91 T HA -0.150 4.202 4.350 0.002 0.000 0.268 91 T C 1.802 176.585 174.700 0.138 0.000 1.037 91 T CA 1.648 63.862 62.100 0.189 0.000 1.144 91 T CB -0.296 68.679 68.868 0.179 0.000 0.864 91 T HN 0.336 nan 8.240 nan 0.000 0.444 92 L N 1.218 122.484 121.223 0.072 0.000 2.072 92 L HA 0.219 4.560 4.340 0.002 0.000 0.205 92 L C 2.588 179.567 176.870 0.181 0.000 1.079 92 L CA 1.649 56.550 54.840 0.102 0.000 0.752 92 L CB -1.047 41.075 42.059 0.104 0.000 0.906 92 L HN 0.204 nan 8.230 nan 0.000 0.436 93 A N -0.585 122.319 122.820 0.140 0.000 1.908 93 A HA -0.214 4.108 4.320 0.002 0.000 0.218 93 A C 2.215 179.874 177.584 0.125 0.000 1.181 93 A CA 1.992 54.112 52.037 0.140 0.000 0.627 93 A CB -1.002 18.049 19.000 0.085 0.000 0.818 93 A HN 0.463 nan 8.150 nan 0.000 0.445 94 L N -1.064 120.222 121.223 0.105 0.000 2.217 94 L HA 0.012 4.354 4.340 0.002 0.000 0.211 94 L C 2.320 179.073 176.870 -0.195 0.000 1.107 94 L CA 1.831 56.708 54.840 0.061 0.000 0.783 94 L CB -0.434 41.722 42.059 0.163 0.000 0.919 94 L HN 0.498 nan 8.230 nan 0.000 0.442 95 M N -2.163 117.258 119.600 -0.298 0.000 2.159 95 M HA -0.250 4.231 4.480 0.002 0.000 0.263 95 M C 1.926 177.796 176.300 -0.718 0.000 1.063 95 M CA 2.048 56.877 55.300 -0.785 0.000 1.110 95 M CB -0.190 32.043 32.600 -0.611 0.000 1.374 95 M HN 0.363 nan 8.290 nan 0.000 0.411 96 W N -0.385 120.731 121.300 -0.307 0.000 2.494 96 W HA -0.091 4.571 4.660 0.002 0.000 0.286 96 W C 1.993 178.410 176.519 -0.169 0.000 1.218 96 W CA 0.057 57.252 57.345 -0.250 0.000 1.313 96 W CB -0.448 28.916 29.460 -0.160 0.000 1.105 96 W HN 0.181 nan 8.180 nan 0.000 0.561 97 L N 2.305 123.587 121.223 0.099 0.000 2.013 97 L HA -0.250 4.092 4.340 0.002 0.000 0.212 97 L C 2.400 179.314 176.870 0.074 0.000 1.073 97 L CA 2.443 57.345 54.840 0.104 0.000 0.753 97 L CB -1.049 41.090 42.059 0.134 0.000 0.890 97 L HN 0.113 nan 8.230 nan 0.000 0.432 98 K N -1.079 119.282 120.400 -0.066 0.000 2.209 98 K HA -0.180 4.141 4.320 0.002 0.000 0.204 98 K C 2.079 178.718 176.600 0.064 0.000 1.048 98 K CA 1.562 57.820 56.287 -0.048 0.000 0.940 98 K CB -0.430 31.851 32.500 -0.366 0.000 0.729 98 K HN 0.322 nan 8.250 nan 0.000 0.451 99 R N 0.570 121.037 120.500 -0.056 0.000 2.090 99 R HA 0.007 4.348 4.340 0.002 0.000 0.228 99 R C 2.693 179.087 176.300 0.157 0.000 1.110 99 R CA 1.246 57.368 56.100 0.036 0.000 0.973 99 R CB -0.490 29.718 30.300 -0.153 0.000 0.869 99 R HN 0.473 nan 8.270 nan 0.000 0.440 100 G N 1.178 110.080 108.800 0.169 0.000 2.408 100 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 100 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 100 G C 1.439 176.550 174.900 0.352 0.000 1.150 100 G CA 0.371 45.613 45.100 0.235 0.000 0.776 100 G HN 0.097 nan 8.290 nan 0.000 0.542 101 L N -0.207 121.202 121.223 0.310 0.000 2.093 101 L HA -0.016 4.326 4.340 0.002 0.000 0.208 101 L C 2.898 179.948 176.870 0.301 0.000 1.085 101 L CA 1.223 56.289 54.840 0.377 0.000 0.755 101 L CB -0.300 41.928 42.059 0.282 0.000 0.904 101 L HN 0.176 nan 8.230 nan 0.000 0.435 102 R N 0.321 120.949 120.500 0.213 0.000 2.092 102 R HA -0.215 4.126 4.340 0.002 0.000 0.231 102 R C 2.196 178.594 176.300 0.164 0.000 1.119 102 R CA 1.456 57.619 56.100 0.106 0.000 0.970 102 R CB -0.756 29.571 30.300 0.045 0.000 0.864 102 R HN 0.239 nan 8.270 nan 0.000 0.440 103 F N 0.535 120.553 119.950 0.113 0.000 2.069 103 F HA -0.169 4.359 4.527 0.002 0.000 0.298 103 F C 1.796 177.713 175.800 0.196 0.000 1.113 103 F CA 1.928 59.993 58.000 0.107 0.000 1.214 103 F CB -0.301 38.750 39.000 0.084 0.000 0.978 103 F HN 0.021 nan 8.300 nan 0.000 0.474 104 I N 0.281 121.091 120.570 0.400 0.000 2.163 104 I HA -0.349 3.822 4.170 0.002 0.000 0.243 104 I C 2.656 178.974 176.117 0.335 0.000 1.085 104 I CA 1.834 63.355 61.300 0.369 0.000 1.347 104 I CB -0.817 37.500 38.000 0.529 0.000 1.044 104 I HN 0.366 nan 8.210 nan 0.000 0.408 105 Q N 1.075 121.125 119.800 0.417 0.000 2.030 105 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 105 Q C 2.361 178.437 176.000 0.127 0.000 0.986 105 Q CA 2.448 58.451 55.803 0.334 0.000 0.843 105 Q CB -0.113 28.711 28.738 0.143 0.000 0.904 105 Q HN 0.376 nan 8.270 nan 0.000 0.420 106 V N 0.936 120.866 119.914 0.026 0.000 2.427 106 V HA -0.220 3.902 4.120 0.002 0.000 0.248 106 V C 2.147 178.213 176.094 -0.047 0.000 1.051 106 V CA 1.848 64.126 62.300 -0.037 0.000 1.048 106 V CB -0.874 30.904 31.823 -0.074 0.000 0.666 106 V HN 0.408 nan 8.190 nan 0.000 0.456 107 F N 0.611 120.386 119.950 -0.292 0.000 2.075 107 F HA -0.186 4.343 4.527 0.002 0.000 0.297 107 F C 2.064 177.797 175.800 -0.112 0.000 1.113 107 F CA 1.801 59.618 58.000 -0.304 0.000 1.218 107 F CB -0.370 38.289 39.000 -0.568 0.000 0.984 107 F HN 0.016 nan 8.300 nan 0.000 0.472 108 L N -0.136 121.048 121.223 -0.066 0.000 2.046 108 L HA -0.225 4.117 4.340 0.002 0.000 0.208 108 L C 2.552 179.371 176.870 -0.084 0.000 1.077 108 L CA 1.668 56.454 54.840 -0.090 0.000 0.747 108 L CB -0.857 41.276 42.059 0.123 0.000 0.896 108 L HN 0.247 nan 8.230 nan 0.000 0.432 109 Q N -0.238 119.548 119.800 -0.024 0.000 2.084 109 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 109 Q C 2.397 178.357 176.000 -0.067 0.000 0.978 109 Q CA 2.153 57.943 55.803 -0.022 0.000 0.844 109 Q CB -0.286 28.450 28.738 -0.004 0.000 0.898 109 Q HN 0.327 nan 8.270 nan 0.000 0.426 110 S N -0.821 114.815 115.700 -0.107 0.000 2.370 110 S HA -0.106 4.365 4.470 0.002 0.000 0.226 110 S C 1.796 176.316 174.600 -0.133 0.000 1.033 110 S CA 1.238 59.372 58.200 -0.110 0.000 1.011 110 S CB -0.315 62.817 63.200 -0.113 0.000 0.852 110 S HN 0.470 nan 8.310 nan 0.000 0.457 111 I N 1.374 121.807 120.570 -0.229 0.000 2.179 111 I HA -0.156 4.016 4.170 0.002 0.000 0.242 111 I C 2.609 178.672 176.117 -0.090 0.000 1.088 111 I CA 0.934 62.120 61.300 -0.190 0.000 1.357 111 I CB -1.704 36.124 38.000 -0.288 0.000 1.051 111 I HN 0.427 nan 8.210 nan 0.000 0.409 112 C N 0.882 120.138 119.300 -0.073 0.000 2.422 112 C HA -0.150 4.311 4.460 0.002 0.000 0.279 112 C C 2.059 177.035 174.990 -0.024 0.000 1.305 112 C CA 0.642 59.641 59.018 -0.031 0.000 1.757 112 C CB -1.004 26.729 27.740 -0.012 0.000 1.962 112 C HN 0.473 nan 8.230 nan 0.000 0.499 113 D N -0.274 120.107 120.400 -0.032 0.000 2.349 113 D HA 0.158 4.799 4.640 0.002 0.000 0.224 113 D C 1.749 178.037 176.300 -0.019 0.000 1.029 113 D CA 1.113 55.100 54.000 -0.022 0.000 0.879 113 D CB -0.388 40.398 40.800 -0.024 0.000 0.906 113 D HN 0.561 nan 8.370 nan 0.000 0.528 114 G N 1.219 110.005 108.800 -0.022 0.000 2.143 114 G HA2 -0.319 3.643 3.960 0.002 0.000 0.248 114 G HA3 -0.319 3.643 3.960 0.002 0.000 0.248 114 G C -0.012 174.883 174.900 -0.008 0.000 0.991 114 G CA -0.123 44.970 45.100 -0.012 0.000 0.689 114 G HN 0.377 nan 8.290 nan 0.000 0.522 115 E N 0.422 120.611 120.200 -0.017 0.000 2.344 115 E HA 0.481 4.832 4.350 0.002 0.000 0.270 115 E C 0.833 177.436 176.600 0.006 0.000 1.021 115 E CA 0.240 56.636 56.400 -0.006 0.000 0.887 115 E CB 0.433 30.125 29.700 -0.014 0.000 0.997 115 E HN 0.770 nan 8.360 nan 0.000 0.429 116 R N 1.232 121.746 120.500 0.025 0.000 2.712 116 R HA 0.292 4.634 4.340 0.002 0.000 0.272 116 R C -1.579 174.757 176.300 0.061 0.000 1.032 116 R CA -0.982 55.146 56.100 0.047 0.000 0.874 116 R CB 0.867 31.196 30.300 0.048 0.000 1.256 116 R HN 0.295 nan 8.270 nan 0.000 0.468 117 D N 0.963 121.419 120.400 0.093 0.000 2.316 117 D HA 0.074 4.715 4.640 0.002 0.000 0.245 117 D C 0.417 176.759 176.300 0.069 0.000 1.171 117 D CA -0.175 53.888 54.000 0.104 0.000 0.856 117 D CB 1.362 42.272 40.800 0.185 0.000 1.090 117 D HN 0.483 nan 8.370 nan 0.000 0.476 118 E N 2.882 123.100 120.200 0.029 0.000 2.265 118 E HA -0.132 4.219 4.350 0.002 0.000 0.196 118 E C 0.928 177.497 176.600 -0.052 0.000 0.996 118 E CA 0.552 56.952 56.400 -0.001 0.000 0.832 118 E CB 0.165 29.863 29.700 -0.005 0.000 0.756 118 E HN 0.517 nan 8.360 nan 0.000 0.491 119 N N 0.492 119.123 118.700 -0.114 0.000 2.457 119 N HA -0.076 4.665 4.740 0.002 0.000 0.180 119 N C 0.223 175.407 175.510 -0.543 0.000 1.050 119 N CA 0.700 53.551 53.050 -0.331 0.000 0.906 119 N CB 0.158 38.367 38.487 -0.464 0.000 0.968 119 N HN 0.309 nan 8.380 nan 0.000 0.445 120 H N -0.610 118.491 119.070 0.050 0.000 2.511 120 H HA 0.200 4.757 4.556 0.002 0.000 0.228 120 H C -1.677 173.695 175.328 0.073 0.000 1.424 120 H CA -1.146 54.943 56.048 0.068 0.000 1.321 120 H CB 1.346 31.153 29.762 0.075 0.000 1.720 120 H HN 0.115 nan 8.280 nan 0.000 0.512 121 P HA -0.095 nan 4.420 nan 0.000 0.223 121 P C 1.056 178.426 177.300 0.117 0.000 1.151 121 P CA 0.985 64.141 63.100 0.094 0.000 0.787 121 P CB 0.593 32.324 31.700 0.050 0.000 0.788 122 N N -0.846 117.945 118.700 0.152 0.000 2.235 122 N HA 0.137 4.878 4.740 0.002 0.000 0.209 122 N C 0.245 175.922 175.510 0.278 0.000 1.122 122 N CA -0.061 53.099 53.050 0.183 0.000 0.845 122 N CB -0.243 38.322 38.487 0.130 0.000 1.004 122 N HN 0.071 nan 8.380 nan 0.000 0.499 123 L N 0.565 121.928 121.223 0.233 0.000 2.358 123 L HA 0.441 4.782 4.340 0.002 0.000 0.268 123 L C 1.085 178.044 176.870 0.147 0.000 1.032 123 L CA -0.705 54.242 54.840 0.178 0.000 0.805 123 L CB 1.536 43.670 42.059 0.125 0.000 1.253 123 L HN 0.073 nan 8.230 nan 0.000 0.452 124 I N -2.961 117.692 120.570 0.137 0.000 3.833 124 I HA 0.243 4.415 4.170 0.002 0.000 0.328 124 I C 1.432 177.685 176.117 0.227 0.000 1.554 124 I CA -0.334 61.072 61.300 0.175 0.000 1.116 124 I CB 0.252 38.385 38.000 0.223 0.000 1.182 124 I HN 0.569 nan 8.210 nan 0.000 0.459 125 R N 1.590 122.187 120.500 0.162 0.000 2.081 125 R HA -0.098 4.243 4.340 0.002 0.000 0.235 125 R C 2.468 178.872 176.300 0.173 0.000 1.131 125 R CA 1.965 58.162 56.100 0.161 0.000 0.960 125 R CB -0.439 29.922 30.300 0.101 0.000 0.856 125 R HN 0.555 nan 8.270 nan 0.000 0.436 126 V N -0.418 119.582 119.914 0.143 0.000 2.407 126 V HA -0.219 3.903 4.120 0.002 0.000 0.248 126 V C 1.210 177.383 176.094 0.132 0.000 1.055 126 V CA 2.080 64.457 62.300 0.128 0.000 1.049 126 V CB -0.742 31.143 31.823 0.103 0.000 0.662 126 V HN 0.226 nan 8.190 nan 0.000 0.455 127 N N 1.928 120.712 118.700 0.140 0.000 2.171 127 N HA 0.079 4.820 4.740 0.002 0.000 0.184 127 N C 1.940 177.619 175.510 0.282 0.000 1.021 127 N CA 1.524 54.648 53.050 0.122 0.000 0.854 127 N CB -0.558 37.909 38.487 -0.033 0.000 0.994 127 N HN 0.575 nan 8.380 nan 0.000 0.426 128 A N 0.293 123.354 122.820 0.401 0.000 1.930 128 A HA -0.087 4.235 4.320 0.002 0.000 0.217 128 A C 2.212 180.012 177.584 0.359 0.000 1.175 128 A CA 1.611 53.845 52.037 0.328 0.000 0.627 128 A CB -1.010 18.150 19.000 0.266 0.000 0.815 128 A HN 0.236 nan 8.150 nan 0.000 0.443 129 T N -0.282 114.460 114.554 0.313 0.000 2.708 129 T HA -0.142 4.210 4.350 0.002 0.000 0.266 129 T C 1.995 176.827 174.700 0.221 0.000 1.037 129 T CA 1.662 63.947 62.100 0.309 0.000 1.146 129 T CB -0.180 68.830 68.868 0.235 0.000 0.865 129 T HN 0.625 nan 8.240 nan 0.000 0.435 130 K N 1.108 121.595 120.400 0.146 0.000 2.032 130 K HA -0.080 4.242 4.320 0.002 0.000 0.209 130 K C 2.483 179.111 176.600 0.047 0.000 1.048 130 K CA 1.377 57.709 56.287 0.076 0.000 0.927 130 K CB -0.342 32.185 32.500 0.045 0.000 0.712 130 K HN 0.273 nan 8.250 nan 0.000 0.441 131 A N 0.299 123.136 122.820 0.028 0.000 1.902 131 A HA -0.192 4.129 4.320 0.002 0.000 0.217 131 A C 2.078 179.733 177.584 0.119 0.000 1.181 131 A CA 1.417 53.401 52.037 -0.088 0.000 0.623 131 A CB -0.898 17.768 19.000 -0.556 0.000 0.818 131 A HN 0.592 nan 8.150 nan 0.000 0.443 132 Y N 0.843 121.205 120.300 0.103 0.000 2.181 132 Y HA -0.172 4.380 4.550 0.002 0.000 0.288 132 Y C 2.253 178.082 175.900 -0.117 0.000 1.146 132 Y CA 2.080 60.135 58.100 -0.075 0.000 1.164 132 Y CB -0.348 37.784 38.460 -0.548 0.000 0.982 132 Y HN 0.486 nan 8.280 nan 0.000 0.515 133 E N -0.520 119.633 120.200 -0.079 0.000 2.085 133 E HA -0.250 4.101 4.350 0.002 0.000 0.194 133 E C 2.156 178.655 176.600 -0.168 0.000 0.994 133 E CA 1.713 58.022 56.400 -0.152 0.000 0.801 133 E CB -0.225 29.459 29.700 -0.027 0.000 0.743 133 E HN 0.546 nan 8.360 nan 0.000 0.453 134 M N -0.516 119.027 119.600 -0.096 0.000 2.288 134 M HA -0.014 4.467 4.480 0.002 0.000 0.266 134 M C 2.138 178.394 176.300 -0.073 0.000 1.072 134 M CA 1.002 56.252 55.300 -0.083 0.000 1.132 134 M CB 0.279 32.839 32.600 -0.066 0.000 1.386 134 M HN 0.111 nan 8.290 nan 0.000 0.432 135 A N -0.690 122.094 122.820 -0.059 0.000 1.963 135 A HA 0.232 4.553 4.320 0.002 0.000 0.207 135 A C 1.716 179.293 177.584 -0.013 0.000 1.243 135 A CA 0.542 52.588 52.037 0.016 0.000 0.728 135 A CB 0.120 19.197 19.000 0.129 0.000 0.895 135 A HN 0.398 nan 8.150 nan 0.000 0.467 136 L N -1.851 119.213 121.223 -0.265 0.000 2.694 136 L HA 0.216 4.557 4.340 0.002 0.000 0.228 136 L C 2.135 178.509 176.870 -0.826 0.000 1.048 136 L CA 0.457 55.016 54.840 -0.467 0.000 0.887 136 L CB -0.010 41.714 42.059 -0.558 0.000 1.265 136 L HN 0.286 nan 8.230 nan 0.000 0.492 137 K N 1.519 121.272 120.400 -1.078 0.000 2.074 137 K HA -0.269 4.052 4.320 0.002 0.000 0.209 137 K C 2.042 178.337 176.600 -0.509 0.000 1.048 137 K CA 1.733 57.478 56.287 -0.904 0.000 0.926 137 K CB 0.046 32.110 32.500 -0.727 0.000 0.713 137 K HN 0.068 nan 8.250 nan 0.000 0.444 138 K N -0.309 119.731 120.400 -0.601 0.000 2.360 138 K HA -0.153 4.169 4.320 0.002 0.000 0.201 138 K C 0.497 176.642 176.600 -0.758 0.000 1.046 138 K CA 1.196 57.072 56.287 -0.685 0.000 0.945 138 K CB 0.071 32.020 32.500 -0.918 0.000 0.750 138 K HN 0.243 nan 8.250 nan 0.000 0.464 139 Y N -0.748 119.413 120.300 -0.232 0.000 2.555 139 Y HA 0.243 4.795 4.550 0.003 0.000 0.259 139 Y C -0.299 175.696 175.900 0.158 0.000 1.179 139 Y CA -0.397 57.637 58.100 -0.111 0.000 1.230 139 Y CB 0.339 38.649 38.460 -0.250 0.000 1.146 139 Y HN 0.002 nan 8.280 nan 0.000 0.526 140 H N -0.483 118.635 119.070 0.079 0.000 2.505 140 H HA 0.488 5.045 4.556 0.002 0.000 0.338 140 H C 0.612 175.986 175.328 0.076 0.000 1.057 140 H CA -0.932 55.173 56.048 0.094 0.000 1.202 140 H CB 1.575 31.402 29.762 0.109 0.000 1.466 140 H HN 0.347 nan 8.280 nan 0.000 0.499 141 G N 1.718 110.629 108.800 0.184 0.000 2.631 141 G HA2 -0.126 3.836 3.960 0.002 0.000 0.271 141 G HA3 -0.126 3.836 3.960 0.002 0.000 0.271 141 G C 0.989 175.970 174.900 0.135 0.000 1.302 141 G CA -0.508 44.675 45.100 0.140 0.000 1.002 141 G HN 0.937 nan 8.290 nan 0.000 0.519 142 W N -0.609 120.725 121.300 0.058 0.000 2.436 142 W HA -0.009 4.653 4.660 0.003 0.000 0.284 142 W C 1.633 178.173 176.519 0.036 0.000 1.225 142 W CA 0.616 57.992 57.345 0.051 0.000 1.271 142 W CB -0.561 28.922 29.460 0.037 0.000 1.114 142 W HN 0.319 nan 8.180 nan 0.000 0.559 143 I N 1.266 121.354 120.570 -0.803 0.000 2.202 143 I HA -0.266 3.905 4.170 0.002 0.000 0.242 143 I C 2.606 178.514 176.117 -0.349 0.000 1.091 143 I CA 1.378 62.178 61.300 -0.833 0.000 1.368 143 I CB -0.813 36.622 38.000 -0.941 0.000 1.058 143 I HN -0.221 nan 8.210 nan 0.000 0.410 144 V N 0.433 120.185 119.914 -0.270 0.000 2.358 144 V HA -0.260 3.862 4.120 0.002 0.000 0.246 144 V C 2.421 178.459 176.094 -0.093 0.000 1.047 144 V CA 1.624 63.778 62.300 -0.243 0.000 1.035 144 V CB -0.705 30.883 31.823 -0.391 0.000 0.658 144 V HN 0.456 nan 8.190 nan 0.000 0.452 145 Q N -0.080 119.764 119.800 0.074 0.000 2.112 145 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 145 Q C 2.341 178.407 176.000 0.109 0.000 0.987 145 Q CA 1.720 57.654 55.803 0.218 0.000 0.858 145 Q CB -0.254 28.656 28.738 0.286 0.000 0.905 145 Q HN 0.613 nan 8.270 nan 0.000 0.420 146 K N 0.368 120.797 120.400 0.048 0.000 2.097 146 K HA -0.118 4.204 4.320 0.002 0.000 0.206 146 K C 2.047 178.606 176.600 -0.069 0.000 1.049 146 K CA 1.045 57.334 56.287 0.004 0.000 0.933 146 K CB -0.130 32.386 32.500 0.027 0.000 0.717 146 K HN 0.211 nan 8.250 nan 0.000 0.442 147 I N 0.347 120.865 120.570 -0.086 0.000 2.208 147 I HA -0.285 3.886 4.170 0.002 0.000 0.245 147 I C 2.250 178.298 176.117 -0.115 0.000 1.097 147 I CA 1.168 62.404 61.300 -0.108 0.000 1.363 147 I CB -0.247 37.677 38.000 -0.126 0.000 1.051 147 I HN 0.073 nan 8.210 nan 0.000 0.413 148 F N 1.587 121.396 119.950 -0.235 0.000 2.146 148 F HA -0.254 4.274 4.527 0.002 0.000 0.298 148 F C 2.688 178.260 175.800 -0.380 0.000 1.096 148 F CA 1.872 59.659 58.000 -0.356 0.000 1.275 148 F CB -0.469 38.130 39.000 -0.668 0.000 1.008 148 F HN 0.067 nan 8.300 nan 0.000 0.480 149 Q N 0.450 119.993 119.800 -0.428 0.000 2.135 149 Q HA -0.211 4.131 4.340 0.002 0.000 0.204 149 Q C 2.178 177.744 176.000 -0.723 0.000 0.981 149 Q CA 1.648 57.068 55.803 -0.638 0.000 0.856 149 Q CB -0.403 28.074 28.738 -0.435 0.000 0.902 149 Q HN 0.491 nan 8.270 nan 0.000 0.425 150 A N 0.784 123.346 122.820 -0.430 0.000 1.933 150 A HA -0.045 4.276 4.320 0.002 0.000 0.218 150 A C 2.286 179.700 177.584 -0.283 0.000 1.175 150 A CA 1.529 53.400 52.037 -0.277 0.000 0.628 150 A CB -0.851 18.060 19.000 -0.149 0.000 0.814 150 A HN 0.576 nan 8.150 nan 0.000 0.444 151 A N -0.784 121.811 122.820 -0.374 0.000 2.015 151 A HA 0.069 4.391 4.320 0.002 0.000 0.219 151 A C 2.063 179.473 177.584 -0.290 0.000 1.163 151 A CA 1.514 53.390 52.037 -0.269 0.000 0.646 151 A CB -0.465 18.408 19.000 -0.212 0.000 0.806 151 A HN 0.574 nan 8.150 nan 0.000 0.448 152 L N -1.469 119.381 121.223 -0.621 0.000 2.027 152 L HA -0.099 4.242 4.340 0.002 0.000 0.206 152 L C 2.217 179.018 176.870 -0.114 0.000 1.074 152 L CA 1.881 56.461 54.840 -0.433 0.000 0.745 152 L CB -0.784 40.872 42.059 -0.672 0.000 0.898 152 L HN 0.446 nan 8.230 nan 0.000 0.433 153 Y N -0.170 120.023 120.300 -0.179 0.000 2.352 153 Y HA 0.016 4.568 4.550 0.002 0.000 0.292 153 Y C 2.455 178.272 175.900 -0.139 0.000 1.136 153 Y CA 0.479 58.499 58.100 -0.134 0.000 1.227 153 Y CB -1.284 37.109 38.460 -0.112 0.000 0.991 153 Y HN 0.316 nan 8.280 nan 0.000 0.545 154 A N -0.201 122.622 122.820 0.005 0.000 2.251 154 A HA 0.464 4.786 4.320 0.002 0.000 0.209 154 A C 1.416 178.918 177.584 -0.136 0.000 1.187 154 A CA 0.301 52.297 52.037 -0.068 0.000 0.823 154 A CB -0.931 18.025 19.000 -0.074 0.000 0.846 154 A HN 0.180 nan 8.150 nan 0.000 0.486 155 A N 1.711 124.457 122.820 -0.123 0.000 2.531 155 A HA 0.459 4.781 4.320 0.002 0.000 0.236 155 A C -1.772 175.677 177.584 -0.225 0.000 1.062 155 A CA -0.654 51.262 52.037 -0.202 0.000 0.760 155 A CB -0.301 18.687 19.000 -0.020 0.000 0.995 155 A HN 0.363 nan 8.150 nan 0.000 0.501 156 P HA 0.198 nan 4.420 nan 0.000 0.274 156 P C -0.767 176.472 177.300 -0.102 0.000 1.246 156 P CA -0.149 62.861 63.100 -0.149 0.000 0.795 156 P CB 0.196 31.882 31.700 -0.023 0.000 1.006 157 Y N 0.212 120.544 120.300 0.054 0.000 2.683 157 Y HA -0.049 4.503 4.550 0.002 0.000 0.340 157 Y C 2.291 178.267 175.900 0.126 0.000 1.245 157 Y CA 0.558 58.705 58.100 0.077 0.000 1.485 157 Y CB 0.038 38.536 38.460 0.064 0.000 1.328 157 Y HN 0.464 nan 8.280 nan 0.000 0.603 158 K N 0.886 121.467 120.400 0.301 0.000 2.044 158 K HA -0.243 4.079 4.320 0.002 0.000 0.210 158 K C 2.103 178.854 176.600 0.251 0.000 1.049 158 K CA 2.012 58.458 56.287 0.264 0.000 0.927 158 K CB -0.194 32.419 32.500 0.188 0.000 0.713 158 K HN 0.840 nan 8.250 nan 0.000 0.443 159 S N 0.627 116.440 115.700 0.188 0.000 2.382 159 S HA -0.169 4.302 4.470 0.002 0.000 0.228 159 S C 1.505 176.177 174.600 0.119 0.000 1.027 159 S CA 1.525 59.793 58.200 0.115 0.000 0.991 159 S CB -0.366 62.869 63.200 0.057 0.000 0.823 159 S HN 0.310 nan 8.310 nan 0.000 0.469 160 D N 0.770 121.276 120.400 0.177 0.000 2.123 160 D HA 0.031 4.672 4.640 0.002 0.000 0.200 160 D C 1.546 177.938 176.300 0.153 0.000 0.976 160 D CA 0.801 54.892 54.000 0.152 0.000 0.831 160 D CB -0.525 40.394 40.800 0.197 0.000 0.974 160 D HN 0.458 nan 8.370 nan 0.000 0.469 161 F N 1.657 121.650 119.950 0.072 0.000 2.095 161 F HA -0.139 4.389 4.527 0.002 0.000 0.298 161 F C 2.083 177.915 175.800 0.052 0.000 1.104 161 F CA 1.236 59.271 58.000 0.059 0.000 1.232 161 F CB -0.402 38.651 39.000 0.089 0.000 0.987 161 F HN -0.123 nan 8.300 nan 0.000 0.475 162 L N -0.071 121.107 121.223 -0.075 0.000 2.093 162 L HA -0.185 4.156 4.340 0.002 0.000 0.208 162 L C 2.464 179.248 176.870 -0.144 0.000 1.085 162 L CA 1.521 56.250 54.840 -0.185 0.000 0.755 162 L CB -0.793 41.250 42.059 -0.027 0.000 0.904 162 L HN 0.091 nan 8.230 nan 0.000 0.435 163 K N 1.006 121.369 120.400 -0.061 0.000 2.063 163 K HA -0.146 4.176 4.320 0.002 0.000 0.208 163 K C 1.967 178.528 176.600 -0.065 0.000 1.048 163 K CA 1.702 57.963 56.287 -0.043 0.000 0.928 163 K CB -0.332 32.163 32.500 -0.009 0.000 0.713 163 K HN 0.231 nan 8.250 nan 0.000 0.442 164 A N 0.099 122.868 122.820 -0.085 0.000 2.066 164 A HA 0.030 4.351 4.320 0.002 0.000 0.218 164 A C 2.039 179.562 177.584 -0.102 0.000 1.157 164 A CA 0.905 52.896 52.037 -0.076 0.000 0.670 164 A CB -0.441 18.534 19.000 -0.042 0.000 0.804 164 A HN 0.309 nan 8.150 nan 0.000 0.453 165 L N 0.170 121.278 121.223 -0.190 0.000 2.217 165 L HA -0.063 4.279 4.340 0.002 0.000 0.211 165 L C 1.105 177.958 176.870 -0.027 0.000 1.107 165 L CA 1.050 55.817 54.840 -0.122 0.000 0.783 165 L CB -0.193 41.684 42.059 -0.302 0.000 0.919 165 L HN 0.341 nan 8.230 nan 0.000 0.442 166 S N 0.017 115.684 115.700 -0.055 0.000 2.849 166 S HA 0.058 4.529 4.470 0.002 0.000 0.244 166 S C 0.468 175.056 174.600 -0.021 0.000 1.297 166 S CA -0.406 57.779 58.200 -0.025 0.000 1.241 166 S CB -0.408 62.772 63.200 -0.032 0.000 0.958 166 S HN 0.171 nan 8.310 nan 0.000 0.489 167 K N 2.354 122.743 120.400 -0.019 0.000 2.196 167 K HA -0.031 4.290 4.320 0.002 0.000 0.254 167 K C 1.111 177.697 176.600 -0.023 0.000 1.303 167 K CA 0.848 57.118 56.287 -0.028 0.000 1.306 167 K CB -1.120 31.353 32.500 -0.045 0.000 0.803 167 K HN 0.760 nan 8.250 nan 0.000 0.469 168 G N 3.070 111.858 108.800 -0.021 0.000 2.221 168 G HA2 -0.294 3.668 3.960 0.002 0.000 0.265 168 G HA3 -0.294 3.668 3.960 0.002 0.000 0.265 168 G C -0.369 174.522 174.900 -0.014 0.000 1.041 168 G CA 0.326 45.415 45.100 -0.017 0.000 0.807 168 G HN 0.675 nan 8.290 nan 0.000 0.502 169 Q N -0.833 118.959 119.800 -0.014 0.000 2.301 169 Q HA 0.430 4.771 4.340 0.002 0.000 0.267 169 Q C 0.032 176.025 176.000 -0.012 0.000 1.035 169 Q CA -1.032 54.764 55.803 -0.012 0.000 0.856 169 Q CB 1.055 29.786 28.738 -0.011 0.000 1.337 169 Q HN 0.105 nan 8.270 nan 0.000 0.450 170 N N 1.762 120.456 118.700 -0.010 0.000 3.245 170 N HA 0.150 4.891 4.740 0.002 0.000 0.296 170 N C -1.812 173.693 175.510 -0.009 0.000 1.254 170 N CA 0.140 53.184 53.050 -0.009 0.000 1.190 170 N CB 0.193 38.676 38.487 -0.008 0.000 1.460 170 N HN 0.263 nan 8.380 nan 0.000 0.538 171 V N 1.426 121.333 119.914 -0.011 0.000 2.656 171 V HA 0.411 4.533 4.120 0.002 0.000 0.307 171 V C 0.281 176.368 176.094 -0.012 0.000 1.051 171 V CA -0.643 61.651 62.300 -0.011 0.000 0.893 171 V CB 1.957 33.772 31.823 -0.012 0.000 0.999 171 V HN 0.539 nan 8.190 nan 0.000 0.426 172 T N 1.661 116.209 114.554 -0.010 0.000 2.828 172 T HA 0.272 4.623 4.350 0.002 0.000 0.290 172 T C 1.032 175.725 174.700 -0.011 0.000 1.019 172 T CA -0.091 62.004 62.100 -0.009 0.000 1.031 172 T CB 0.876 69.740 68.868 -0.006 0.000 1.001 172 T HN 0.742 nan 8.240 nan 0.000 0.531 173 E N 0.195 120.389 120.200 -0.009 0.000 2.097 173 E HA -0.228 4.123 4.350 0.002 0.000 0.196 173 E C 1.955 178.550 176.600 -0.008 0.000 1.000 173 E CA 1.578 57.973 56.400 -0.009 0.000 0.804 173 E CB -0.083 29.616 29.700 -0.000 0.000 0.740 173 E HN 0.822 nan 8.360 nan 0.000 0.454 174 E N 1.154 121.351 120.200 -0.005 0.000 2.106 174 E HA -0.182 4.169 4.350 0.002 0.000 0.192 174 E C 1.621 178.219 176.600 -0.004 0.000 0.984 174 E CA 1.329 57.727 56.400 -0.003 0.000 0.806 174 E CB 0.045 29.744 29.700 -0.002 0.000 0.750 174 E HN 0.264 nan 8.360 nan 0.000 0.458 175 E N -0.549 119.648 120.200 -0.006 0.000 2.106 175 E HA -0.166 4.185 4.350 0.002 0.000 0.192 175 E C 2.265 178.860 176.600 -0.008 0.000 0.984 175 E CA 1.043 57.440 56.400 -0.005 0.000 0.806 175 E CB -0.318 29.379 29.700 -0.006 0.000 0.750 175 E HN 0.393 nan 8.360 nan 0.000 0.458 176 C N 0.805 120.096 119.300 -0.016 0.000 2.432 176 C HA -0.103 4.359 4.460 0.002 0.000 0.277 176 C C 2.470 177.446 174.990 -0.023 0.000 1.249 176 C CA 0.609 59.610 59.018 -0.027 0.000 1.725 176 C CB -0.980 26.733 27.740 -0.045 0.000 2.028 176 C HN 0.379 nan 8.230 nan 0.000 0.477 177 L N 0.654 121.867 121.223 -0.016 0.000 2.083 177 L HA -0.110 4.232 4.340 0.002 0.000 0.209 177 L C 2.918 179.792 176.870 0.006 0.000 1.083 177 L CA 1.551 56.387 54.840 -0.007 0.000 0.752 177 L CB -0.874 41.183 42.059 -0.004 0.000 0.899 177 L HN 0.394 nan 8.230 nan 0.000 0.433 178 E N 0.664 120.868 120.200 0.007 0.000 2.085 178 E HA -0.224 4.128 4.350 0.002 0.000 0.194 178 E C 2.159 178.775 176.600 0.027 0.000 0.994 178 E CA 1.258 57.667 56.400 0.015 0.000 0.801 178 E CB -0.090 29.616 29.700 0.010 0.000 0.743 178 E HN 0.485 nan 8.360 nan 0.000 0.453 179 K N 0.324 120.737 120.400 0.022 0.000 2.057 179 K HA -0.094 4.227 4.320 0.002 0.000 0.207 179 K C 2.257 178.900 176.600 0.072 0.000 1.049 179 K CA 1.132 57.441 56.287 0.036 0.000 0.931 179 K CB -0.120 32.390 32.500 0.017 0.000 0.714 179 K HN -0.026 nan 8.250 nan 0.000 0.440 180 V N 1.423 121.364 119.914 0.045 0.000 2.358 180 V HA -0.226 3.896 4.120 0.002 0.000 0.246 180 V C 2.203 178.388 176.094 0.152 0.000 1.047 180 V CA 1.586 63.935 62.300 0.081 0.000 1.035 180 V CB -0.491 31.339 31.823 0.012 0.000 0.658 180 V HN 0.281 nan 8.190 nan 0.000 0.452 181 R N -0.469 120.085 120.500 0.089 0.000 2.081 181 R HA -0.169 4.173 4.340 0.002 0.000 0.235 181 R C 2.249 178.600 176.300 0.084 0.000 1.131 181 R CA 1.587 57.732 56.100 0.075 0.000 0.960 181 R CB -0.565 29.760 30.300 0.041 0.000 0.856 181 R HN 0.393 nan 8.270 nan 0.000 0.436 182 L N 0.438 121.716 121.223 0.092 0.000 2.017 182 L HA -0.148 4.193 4.340 0.002 0.000 0.208 182 L C 2.043 178.984 176.870 0.118 0.000 1.073 182 L CA 1.584 56.475 54.840 0.086 0.000 0.745 182 L CB -0.689 41.415 42.059 0.074 0.000 0.894 182 L HN 0.072 nan 8.230 nan 0.000 0.432 183 F N -0.018 119.952 119.950 0.034 0.000 2.120 183 F HA -0.260 4.268 4.527 0.002 0.000 0.300 183 F C 2.006 177.858 175.800 0.087 0.000 1.095 183 F CA 1.891 59.921 58.000 0.050 0.000 1.249 183 F CB -0.470 38.539 39.000 0.014 0.000 0.995 183 F HN 0.090 nan 8.300 nan 0.000 0.480 184 L N -0.589 120.617 121.223 -0.028 0.000 2.353 184 L HA -0.200 4.141 4.340 0.002 0.000 0.220 184 L C 2.217 179.053 176.870 -0.056 0.000 1.133 184 L CA 0.480 55.292 54.840 -0.048 0.000 0.798 184 L CB -0.623 41.492 42.059 0.093 0.000 0.922 184 L HN 0.108 nan 8.230 nan 0.000 0.445 185 V N -0.066 119.820 119.914 -0.047 0.000 2.229 185 V HA -0.254 3.867 4.120 0.002 0.000 0.243 185 V C 2.086 178.156 176.094 -0.039 0.000 1.042 185 V CA 1.990 64.274 62.300 -0.026 0.000 1.000 185 V CB -0.536 31.283 31.823 -0.006 0.000 0.637 185 V HN 0.493 nan 8.190 nan 0.000 0.446 186 N N -0.877 117.796 118.700 -0.045 0.000 2.270 186 N HA -0.147 4.595 4.740 0.002 0.000 0.181 186 N C 1.683 177.184 175.510 -0.016 0.000 1.016 186 N CA 1.272 54.312 53.050 -0.017 0.000 0.870 186 N CB -0.482 38.014 38.487 0.016 0.000 0.979 186 N HN 0.629 nan 8.380 nan 0.000 0.431 187 Y N 2.045 122.174 120.300 -0.285 0.000 2.145 187 Y HA -0.167 4.385 4.550 0.002 0.000 0.286 187 Y C 2.246 178.068 175.900 -0.130 0.000 1.145 187 Y CA 1.609 59.529 58.100 -0.300 0.000 1.148 187 Y CB -0.683 37.300 38.460 -0.796 0.000 0.981 187 Y HN -0.028 nan 8.280 nan 0.000 0.507 188 T N 0.783 115.255 114.554 -0.136 0.000 2.708 188 T HA -0.201 4.150 4.350 0.002 0.000 0.266 188 T C 2.136 176.752 174.700 -0.140 0.000 1.037 188 T CA 1.570 63.566 62.100 -0.173 0.000 1.146 188 T CB -0.869 67.952 68.868 -0.078 0.000 0.865 188 T HN 0.483 nan 8.240 nan 0.000 0.435 189 A N 1.356 124.127 122.820 -0.081 0.000 1.908 189 A HA -0.164 4.158 4.320 0.002 0.000 0.218 189 A C 2.557 180.113 177.584 -0.047 0.000 1.181 189 A CA 2.225 54.231 52.037 -0.052 0.000 0.627 189 A CB -1.303 17.681 19.000 -0.026 0.000 0.818 189 A HN 0.492 nan 8.150 nan 0.000 0.445 190 T N 0.319 114.846 114.554 -0.044 0.000 2.708 190 T HA -0.100 4.251 4.350 0.002 0.000 0.266 190 T C 1.773 176.451 174.700 -0.037 0.000 1.037 190 T CA 1.459 63.551 62.100 -0.014 0.000 1.146 190 T CB -0.281 68.631 68.868 0.073 0.000 0.865 190 T HN 0.283 nan 8.240 nan 0.000 0.435 191 I N 2.086 122.592 120.570 -0.107 0.000 2.226 191 I HA -0.106 4.066 4.170 0.002 0.000 0.245 191 I C 2.117 178.252 176.117 0.030 0.000 1.100 191 I CA 1.061 62.328 61.300 -0.054 0.000 1.374 191 I CB -1.251 36.611 38.000 -0.229 0.000 1.057 191 I HN 0.178 nan 8.210 nan 0.000 0.413 192 D N 0.524 120.887 120.400 -0.061 0.000 2.117 192 D HA -0.120 4.521 4.640 0.002 0.000 0.197 192 D C 2.465 178.790 176.300 0.041 0.000 0.987 192 D CA 0.975 54.951 54.000 -0.039 0.000 0.829 192 D CB -0.173 40.581 40.800 -0.076 0.000 0.961 192 D HN 0.145 nan 8.370 nan 0.000 0.460 193 V N 1.169 121.094 119.914 0.019 0.000 2.358 193 V HA -0.200 3.922 4.120 0.002 0.000 0.246 193 V C 2.503 178.628 176.094 0.052 0.000 1.047 193 V CA 0.994 63.309 62.300 0.024 0.000 1.035 193 V CB -0.308 31.514 31.823 -0.002 0.000 0.658 193 V HN 0.184 nan 8.190 nan 0.000 0.452 194 I N -1.326 119.276 120.570 0.053 0.000 2.226 194 I HA -0.279 3.893 4.170 0.002 0.000 0.245 194 I C 2.409 178.615 176.117 0.149 0.000 1.100 194 I CA 1.854 63.197 61.300 0.073 0.000 1.374 194 I CB -0.459 37.536 38.000 -0.008 0.000 1.057 194 I HN 0.253 nan 8.210 nan 0.000 0.413 195 Y N 1.259 121.551 120.300 -0.012 0.000 2.165 195 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 195 Y C 2.585 178.510 175.900 0.042 0.000 1.155 195 Y CA 1.557 59.649 58.100 -0.013 0.000 1.164 195 Y CB -0.418 38.003 38.460 -0.064 0.000 0.978 195 Y HN 0.194 nan 8.280 nan 0.000 0.513 196 E N -0.520 119.786 120.200 0.177 0.000 2.110 196 E HA -0.254 4.098 4.350 0.002 0.000 0.193 196 E C 2.222 178.869 176.600 0.078 0.000 0.988 196 E CA 1.252 57.714 56.400 0.103 0.000 0.804 196 E CB -0.241 29.497 29.700 0.063 0.000 0.745 196 E HN 0.501 nan 8.360 nan 0.000 0.458 197 M N -0.099 119.547 119.600 0.077 0.000 2.086 197 M HA -0.207 4.274 4.480 0.002 0.000 0.261 197 M C 1.744 178.036 176.300 -0.013 0.000 1.067 197 M CA 1.577 56.890 55.300 0.022 0.000 1.116 197 M CB -0.119 32.483 32.600 0.003 0.000 1.348 197 M HN 0.067 nan 8.290 nan 0.000 0.407 198 Y N 1.117 121.380 120.300 -0.061 0.000 2.165 198 Y HA -0.260 4.291 4.550 0.002 0.000 0.286 198 Y C 2.969 178.834 175.900 -0.058 0.000 1.155 198 Y CA 2.472 60.516 58.100 -0.095 0.000 1.164 198 Y CB -1.240 37.081 38.460 -0.232 0.000 0.978 198 Y HN 0.509 nan 8.280 nan 0.000 0.513 199 T N -1.645 112.964 114.554 0.093 0.000 2.777 199 T HA -0.229 4.123 4.350 0.002 0.000 0.266 199 T C 2.021 176.744 174.700 0.039 0.000 1.040 199 T CA 1.405 63.539 62.100 0.057 0.000 1.141 199 T CB -0.475 68.430 68.868 0.061 0.000 0.868 199 T HN 0.301 nan 8.240 nan 0.000 0.444 200 R N 0.244 120.764 120.500 0.033 0.000 2.091 200 R HA 0.025 4.366 4.340 0.002 0.000 0.238 200 R C 2.078 178.396 176.300 0.029 0.000 1.136 200 R CA 1.399 57.513 56.100 0.024 0.000 0.959 200 R CB -0.261 30.049 30.300 0.015 0.000 0.856 200 R HN 0.314 nan 8.270 nan 0.000 0.437 201 M N 0.847 120.463 119.600 0.028 0.000 2.561 201 M HA 0.049 4.530 4.480 0.002 0.000 0.238 201 M C -0.237 176.161 176.300 0.164 0.000 1.131 201 M CA 0.561 55.913 55.300 0.086 0.000 1.046 201 M CB -0.695 31.961 32.600 0.092 0.000 1.532 201 M HN 0.207 nan 8.290 nan 0.000 0.497 202 N N 0.080 118.830 118.700 0.084 0.000 2.735 202 N HA -0.197 4.545 4.740 0.002 0.000 0.248 202 N C 0.572 176.084 175.510 0.003 0.000 1.083 202 N CA 0.492 53.585 53.050 0.072 0.000 0.703 202 N CB -1.043 37.507 38.487 0.106 0.000 1.005 202 N HN 0.502 nan 8.380 nan 0.000 0.550 203 A N -0.530 122.233 122.820 -0.095 0.000 2.267 203 A HA 0.133 4.454 4.320 0.002 0.000 0.213 203 A C 0.793 178.296 177.584 -0.135 0.000 1.192 203 A CA 0.194 52.002 52.037 -0.381 0.000 0.851 203 A CB 0.278 18.936 19.000 -0.570 0.000 0.881 203 A HN 0.381 nan 8.150 nan 0.000 0.494 204 E N 0.342 120.529 120.200 -0.023 0.000 2.289 204 E HA 0.527 4.878 4.350 0.002 0.000 0.278 204 E C -0.725 175.808 176.600 -0.112 0.000 1.032 204 E CA 0.034 56.392 56.400 -0.069 0.000 0.854 204 E CB 0.360 30.018 29.700 -0.070 0.000 1.046 204 E HN 0.367 nan 8.360 nan 0.000 0.409 205 L N 3.957 125.077 121.223 -0.171 0.000 2.319 205 L HA 0.494 4.835 4.340 0.002 0.000 0.267 205 L C 0.714 177.531 176.870 -0.088 0.000 1.011 205 L CA -0.887 53.916 54.840 -0.061 0.000 0.818 205 L CB 1.676 43.782 42.059 0.078 0.000 1.316 205 L HN 0.557 nan 8.230 nan 0.000 0.432 206 N N -0.130 118.605 118.700 0.058 0.000 2.171 206 N HA 0.043 4.784 4.740 0.002 0.000 0.212 206 N C -0.408 175.189 175.510 0.145 0.000 1.184 206 N CA -0.090 53.029 53.050 0.115 0.000 0.888 206 N CB 0.548 39.089 38.487 0.091 0.000 1.038 206 N HN 0.515 nan 8.380 nan 0.000 0.517 207 Y N 1.203 121.569 120.300 0.109 0.000 2.550 207 Y HA 0.200 4.751 4.550 0.002 0.000 0.343 207 Y C 0.138 176.196 175.900 0.263 0.000 1.245 207 Y CA -0.343 57.847 58.100 0.150 0.000 1.462 207 Y CB 0.506 39.042 38.460 0.127 0.000 1.340 207 Y HN -0.300 nan 8.280 nan 0.000 0.604 208 K N 2.999 123.592 120.400 0.322 0.000 2.156 208 K HA 0.602 4.924 4.320 0.002 0.000 0.250 208 K C -0.605 176.195 176.600 0.333 0.000 0.955 208 K CA -1.031 55.419 56.287 0.271 0.000 0.855 208 K CB 2.260 34.877 32.500 0.195 0.000 1.101 208 K HN 0.708 nan 8.250 nan 0.000 0.434 209 V N 0.000 120.078 119.914 0.274 0.000 2.409 209 V HA 0.000 4.121 4.120 0.002 0.000 0.244 209 V CA 0.000 62.367 62.300 0.113 0.000 1.235 209 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556