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 2vit_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFLLI SNGVHWVRQP PGKGLEWLGV DATA SEQUENCE IWAGGNTNYN SALMSRVSIS KDNSKSQVFL KMKSLQTDDT AMYYcARDFY DATA SEQUENCE DYDVFYYAMD YWGQGTSVTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.932 176.000 -0.114 0.000 1.003 1 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 2 V N 1.174 120.917 119.914 -0.286 0.000 2.924 2 V HA 0.506 4.626 4.120 0.000 0.000 0.305 2 V C 0.059 176.068 176.094 -0.141 0.000 1.073 2 V CA 0.279 62.398 62.300 -0.300 0.000 1.098 2 V CB 0.871 32.101 31.823 -0.989 0.000 1.000 2 V HN 0.771 nan 8.190 nan 0.000 0.484 3 Q N 2.196 122.020 119.800 0.041 0.000 2.507 3 Q HA 0.529 4.869 4.340 0.000 0.000 0.248 3 Q C -2.417 173.666 176.000 0.138 0.000 0.941 3 Q CA -0.601 55.254 55.803 0.087 0.000 1.003 3 Q CB 1.585 30.355 28.738 0.052 0.000 1.517 3 Q HN 0.602 nan 8.270 nan 0.000 0.443 4 L N 2.947 124.262 121.223 0.154 0.000 2.385 4 L HA 0.644 4.984 4.340 0.000 0.000 0.273 4 L C -1.120 175.823 176.870 0.122 0.000 0.990 4 L CA -0.431 54.489 54.840 0.134 0.000 0.821 4 L CB 2.043 44.188 42.059 0.142 0.000 1.279 4 L HN 0.473 nan 8.230 nan 0.000 0.412 5 K N 1.700 122.160 120.400 0.099 0.000 2.371 5 K HA 0.772 5.092 4.320 0.000 0.000 0.251 5 K C -1.202 175.475 176.600 0.127 0.000 0.934 5 K CA -0.921 55.433 56.287 0.112 0.000 0.798 5 K CB 2.403 34.958 32.500 0.092 0.000 1.204 5 K HN 0.312 nan 8.250 nan 0.000 0.427 6 E N 0.935 121.228 120.200 0.154 0.000 2.171 6 E HA 0.344 4.694 4.350 0.000 0.000 0.271 6 E C -1.240 175.453 176.600 0.155 0.000 0.916 6 E CA -0.714 55.809 56.400 0.205 0.000 0.774 6 E CB 1.879 31.738 29.700 0.265 0.000 1.128 6 E HN 0.571 nan 8.360 nan 0.000 0.403 7 S N 0.800 116.593 115.700 0.155 0.000 2.647 7 S HA 0.886 5.356 4.470 0.000 0.000 0.300 7 S C -0.082 174.569 174.600 0.086 0.000 1.129 7 S CA -0.823 57.440 58.200 0.104 0.000 1.029 7 S CB 1.677 64.933 63.200 0.095 0.000 1.007 7 S HN 0.588 nan 8.310 nan 0.000 0.484 8 G N 1.747 110.576 108.800 0.048 0.000 2.870 8 G HA2 0.734 4.694 3.960 0.000 0.000 0.299 8 G HA3 0.734 4.694 3.960 0.000 0.000 0.299 8 G C -1.945 172.953 174.900 -0.004 0.000 1.324 8 G CA -1.042 44.060 45.100 0.003 0.000 0.808 8 G HN 0.532 nan 8.290 nan 0.000 0.535 9 P HA 0.088 nan 4.420 nan 0.000 0.215 9 P C 1.521 178.827 177.300 0.009 0.000 1.157 9 P CA 2.270 65.361 63.100 -0.016 0.000 0.859 9 P CB 0.152 31.829 31.700 -0.038 0.000 0.786 10 G N 0.002 108.810 108.800 0.012 0.000 2.420 10 G HA2 -0.215 3.745 3.960 0.000 0.000 0.221 10 G HA3 -0.215 3.745 3.960 0.000 0.000 0.221 10 G C -0.227 174.711 174.900 0.062 0.000 1.117 10 G CA 0.155 45.279 45.100 0.040 0.000 0.657 10 G HN 0.643 nan 8.290 nan 0.000 0.512 11 L N 0.979 122.239 121.223 0.062 0.000 2.541 11 L HA 0.757 5.097 4.340 0.000 0.000 0.266 11 L C -0.342 176.561 176.870 0.056 0.000 0.966 11 L CA -0.927 53.970 54.840 0.095 0.000 0.871 11 L CB 2.003 44.156 42.059 0.156 0.000 1.232 11 L HN 1.231 nan 8.230 nan 0.000 0.408 12 V N 2.446 122.385 119.914 0.041 0.000 2.709 12 V HA 1.018 5.138 4.120 0.000 0.000 0.308 12 V C 0.164 176.262 176.094 0.007 0.000 1.062 12 V CA -0.322 61.981 62.300 0.006 0.000 0.901 12 V CB 1.272 33.078 31.823 -0.029 0.000 1.003 12 V HN 1.094 nan 8.190 nan 0.000 0.425 13 A N 4.999 127.812 122.820 -0.011 0.000 2.371 13 A HA 0.802 5.122 4.320 0.000 0.000 0.257 13 A C -2.397 175.173 177.584 -0.023 0.000 1.089 13 A CA -1.584 50.440 52.037 -0.021 0.000 0.794 13 A CB -0.199 18.778 19.000 -0.038 0.000 1.029 13 A HN 0.828 nan 8.150 nan 0.000 0.488 14 P HA 0.110 nan 4.420 nan 0.000 0.264 14 P C -0.197 177.087 177.300 -0.027 0.000 1.183 14 P CA 1.044 64.132 63.100 -0.020 0.000 0.763 14 P CB 0.366 32.056 31.700 -0.018 0.000 0.807 15 S N 1.066 116.749 115.700 -0.029 0.000 3.734 15 S HA -0.099 4.371 4.470 0.000 0.000 0.531 15 S C -0.261 174.317 174.600 -0.037 0.000 0.757 15 S CA 0.391 58.572 58.200 -0.032 0.000 1.388 15 S CB -1.171 62.011 63.200 -0.029 0.000 0.878 15 S HN 0.593 nan 8.310 nan 0.000 0.735 16 Q N -0.430 119.344 119.800 -0.043 0.000 2.765 16 Q HA 0.563 4.903 4.340 0.000 0.000 0.343 16 Q C -1.206 174.757 176.000 -0.062 0.000 0.744 16 Q CA -0.728 55.046 55.803 -0.049 0.000 0.882 16 Q CB 1.500 30.210 28.738 -0.046 0.000 1.276 16 Q HN 0.430 nan 8.270 nan 0.000 0.508 17 S N 0.848 116.504 115.700 -0.073 0.000 2.733 17 S HA 0.446 4.916 4.470 0.000 0.000 0.294 17 S C -1.013 173.516 174.600 -0.117 0.000 1.149 17 S CA -0.516 57.628 58.200 -0.094 0.000 1.034 17 S CB 1.128 64.274 63.200 -0.091 0.000 1.015 17 S HN 0.384 nan 8.310 nan 0.000 0.486 18 L N 3.437 124.571 121.223 -0.149 0.000 2.416 18 L HA 0.490 4.830 4.340 0.000 0.000 0.272 18 L C -0.297 176.437 176.870 -0.225 0.000 1.161 18 L CA 0.867 55.587 54.840 -0.200 0.000 0.845 18 L CB 0.810 42.706 42.059 -0.273 0.000 1.119 18 L HN 0.622 nan 8.230 nan 0.000 0.464 19 S N 6.155 121.728 115.700 -0.211 0.000 2.496 19 S HA 0.510 4.980 4.470 0.000 0.000 0.221 19 S C -0.455 174.045 174.600 -0.168 0.000 1.260 19 S CA -0.638 57.446 58.200 -0.193 0.000 1.181 19 S CB 0.340 63.448 63.200 -0.152 0.000 1.136 19 S HN 0.361 nan 8.310 nan 0.000 0.467 20 I N 1.869 122.297 120.570 -0.237 0.000 2.834 20 I HA 0.539 4.709 4.170 0.000 0.000 0.305 20 I C 0.577 176.739 176.117 0.076 0.000 1.008 20 I CA -0.332 60.886 61.300 -0.136 0.000 1.273 20 I CB 0.975 38.797 38.000 -0.295 0.000 1.432 20 I HN 0.323 nan 8.210 nan 0.000 0.557 21 T N 2.768 117.477 114.554 0.258 0.000 2.991 21 T HA 0.220 4.570 4.350 0.000 0.000 0.303 21 T C -0.958 173.984 174.700 0.404 0.000 1.015 21 T CA -0.310 62.035 62.100 0.407 0.000 1.007 21 T CB 1.393 70.473 68.868 0.354 0.000 1.034 21 T HN 0.756 nan 8.240 nan 0.000 0.446 22 c N 4.423 123.260 118.600 0.395 0.000 2.239 22 c HA 0.644 5.214 4.570 0.000 0.000 0.323 22 c C 0.451 174.574 174.090 0.054 0.000 1.205 22 c CA -0.190 56.243 56.329 0.173 0.000 1.584 22 c CB -1.205 41.254 42.510 -0.085 0.000 2.201 22 c HN 0.897 nan 8.230 nan 0.000 0.475 23 T N 6.368 120.956 114.554 0.055 0.000 2.762 23 T HA 0.392 4.742 4.350 0.000 0.000 0.303 23 T C 0.186 174.869 174.700 -0.028 0.000 0.977 23 T CA -0.177 61.925 62.100 0.003 0.000 0.961 23 T CB 0.440 69.329 68.868 0.034 0.000 0.944 23 T HN 0.867 nan 8.240 nan 0.000 0.481 24 V N 2.203 122.049 119.914 -0.114 0.000 2.644 24 V HA 0.845 4.965 4.120 0.000 0.000 0.295 24 V C 0.040 175.993 176.094 -0.235 0.000 1.053 24 V CA -0.480 61.719 62.300 -0.168 0.000 0.987 24 V CB 1.645 33.235 31.823 -0.389 0.000 1.006 24 V HN 0.702 nan 8.190 nan 0.000 0.472 25 S N 1.910 117.531 115.700 -0.132 0.000 2.548 25 S HA 0.805 5.275 4.470 0.000 0.000 0.286 25 S C 0.637 175.229 174.600 -0.013 0.000 1.098 25 S CA 0.161 58.302 58.200 -0.098 0.000 0.930 25 S CB 1.430 64.614 63.200 -0.028 0.000 1.070 25 S HN 2.307 nan 8.310 nan 0.000 0.480 26 G N 1.438 110.222 108.800 -0.027 0.000 2.147 26 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 26 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 26 G C -0.223 174.785 174.900 0.179 0.000 1.005 26 G CA 0.765 45.894 45.100 0.048 0.000 0.713 26 G HN 1.469 nan 8.290 nan 0.000 0.515 27 F N -2.718 117.203 119.950 -0.049 0.000 2.769 27 F HA 0.703 5.230 4.527 0.000 0.000 0.313 27 F C -1.117 174.672 175.800 -0.018 0.000 1.146 27 F CA -1.943 56.038 58.000 -0.031 0.000 0.934 27 F CB 0.671 39.654 39.000 -0.029 0.000 1.283 27 F HN 0.085 nan 8.300 nan 0.000 0.443 28 L N 3.113 124.380 121.223 0.072 0.000 2.334 28 L HA 0.468 4.808 4.340 0.000 0.000 0.275 28 L C 0.778 177.647 176.870 -0.000 0.000 1.036 28 L CA -1.056 53.737 54.840 -0.077 0.000 0.807 28 L CB 1.792 43.855 42.059 0.006 0.000 1.231 28 L HN 0.867 nan 8.230 nan 0.000 0.438 29 L N 2.388 123.553 121.223 -0.096 0.000 2.362 29 L HA -0.117 4.223 4.340 0.000 0.000 0.219 29 L C 2.041 178.962 176.870 0.084 0.000 1.134 29 L CA 0.965 55.810 54.840 0.009 0.000 0.807 29 L CB -0.162 41.856 42.059 -0.068 0.000 0.927 29 L HN 0.663 nan 8.230 nan 0.000 0.447 30 I N -4.839 115.770 120.570 0.064 0.000 3.564 30 I HA 0.022 4.192 4.170 0.000 0.000 0.294 30 I C 1.529 177.710 176.117 0.107 0.000 1.289 30 I CA 0.540 61.885 61.300 0.075 0.000 1.325 30 I CB -0.037 37.991 38.000 0.046 0.000 1.039 30 I HN 0.030 nan 8.210 nan 0.000 0.474 31 S N 0.569 116.358 115.700 0.150 0.000 2.497 31 S HA 0.270 4.740 4.470 0.000 0.000 0.218 31 S C 0.462 175.187 174.600 0.209 0.000 1.023 31 S CA -0.267 58.034 58.200 0.167 0.000 0.913 31 S CB 0.033 63.336 63.200 0.172 0.000 0.800 31 S HN 0.529 nan 8.310 nan 0.000 0.505 32 N N -0.175 118.687 118.700 0.269 0.000 2.732 32 N HA 0.445 5.185 4.740 0.000 0.000 0.259 32 N C -0.689 174.980 175.510 0.266 0.000 1.402 32 N CA -0.540 52.665 53.050 0.258 0.000 0.829 32 N CB 1.619 40.212 38.487 0.177 0.000 1.495 32 N HN 0.218 nan 8.380 nan 0.000 0.511 33 G N -0.380 108.564 108.800 0.241 0.000 2.491 33 G HA2 0.619 4.579 3.960 0.000 0.000 0.327 33 G HA3 0.619 4.579 3.960 0.000 0.000 0.327 33 G C -0.959 173.962 174.900 0.034 0.000 1.189 33 G CA -0.329 44.852 45.100 0.134 0.000 0.956 33 G HN 0.247 nan 8.290 nan 0.000 0.491 34 V N 0.945 120.777 119.914 -0.137 0.000 2.638 34 V HA 0.400 4.520 4.120 0.000 0.000 0.306 34 V C -0.737 175.130 176.094 -0.377 0.000 1.052 34 V CA -0.836 61.360 62.300 -0.173 0.000 0.885 34 V CB 1.624 33.361 31.823 -0.143 0.000 0.999 34 V HN 0.756 nan 8.190 nan 0.000 0.424 35 H N 1.864 120.743 119.070 -0.318 0.000 2.567 35 H HA 0.431 4.987 4.556 0.000 0.000 0.345 35 H C -1.481 173.567 175.328 -0.467 0.000 1.169 35 H CA -0.447 55.434 56.048 -0.278 0.000 1.227 35 H CB 2.096 31.807 29.762 -0.084 0.000 1.607 35 H HN 0.622 nan 8.280 nan 0.000 0.534 36 W N 1.191 122.448 121.300 -0.072 0.000 2.538 36 W HA 0.429 5.089 4.660 0.000 0.000 0.322 36 W C -0.974 175.523 176.519 -0.036 0.000 1.028 36 W CA -0.491 56.835 57.345 -0.031 0.000 1.228 36 W CB 1.577 31.006 29.460 -0.051 0.000 1.356 36 W HN 0.119 nan 8.180 nan 0.000 0.452 37 V N 4.711 124.851 119.914 0.377 0.000 2.487 37 V HA 0.556 4.676 4.120 0.000 0.000 0.298 37 V C -0.372 175.959 176.094 0.395 0.000 1.028 37 V CA -1.155 61.376 62.300 0.385 0.000 0.860 37 V CB 1.728 33.868 31.823 0.529 0.000 0.991 37 V HN 0.539 nan 8.190 nan 0.000 0.427 38 R N 3.333 123.936 120.500 0.172 0.000 2.562 38 R HA 0.720 5.060 4.340 0.000 0.000 0.298 38 R C -0.667 175.626 176.300 -0.012 0.000 0.961 38 R CA -0.708 55.310 56.100 -0.137 0.000 0.881 38 R CB 1.743 31.646 30.300 -0.660 0.000 1.159 38 R HN 0.637 nan 8.270 nan 0.000 0.450 39 Q N 4.124 123.928 119.800 0.008 0.000 2.454 39 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 39 Q C -2.315 173.693 176.000 0.012 0.000 1.034 39 Q CA -2.425 53.422 55.803 0.073 0.000 0.736 39 Q CB 1.813 30.677 28.738 0.210 0.000 1.210 39 Q HN 0.547 nan 8.270 nan 0.000 0.500 40 P HA 0.140 nan 4.420 nan 0.000 0.275 40 P C -2.597 174.723 177.300 0.034 0.000 1.227 40 P CA -1.244 61.862 63.100 0.011 0.000 0.781 40 P CB 0.444 32.153 31.700 0.016 0.000 0.906 41 P HA -0.118 nan 4.420 nan 0.000 0.258 41 P C 0.798 178.123 177.300 0.040 0.000 1.172 41 P CA 1.272 64.400 63.100 0.047 0.000 0.762 41 P CB -0.514 31.220 31.700 0.056 0.000 0.764 42 G N 2.019 110.840 108.800 0.036 0.000 2.295 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 42 G C -0.127 174.790 174.900 0.027 0.000 1.055 42 G CA 0.461 45.578 45.100 0.029 0.000 0.922 42 G HN 0.638 nan 8.290 nan 0.000 0.503 43 K N -1.410 119.007 120.400 0.028 0.000 2.430 43 K HA 0.748 5.068 4.320 0.000 0.000 0.268 43 K C 0.994 177.610 176.600 0.027 0.000 1.043 43 K CA -0.065 56.238 56.287 0.028 0.000 0.899 43 K CB 0.890 33.409 32.500 0.031 0.000 1.472 43 K HN 0.467 nan 8.250 nan 0.000 0.451 44 G N 0.150 108.968 108.800 0.030 0.000 2.535 44 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 44 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 44 G C -0.638 174.290 174.900 0.047 0.000 1.350 44 G CA -0.624 44.494 45.100 0.030 0.000 1.039 44 G HN 0.329 nan 8.290 nan 0.000 0.509 45 L N -0.574 120.684 121.223 0.059 0.000 2.421 45 L HA 0.453 4.793 4.340 0.000 0.000 0.263 45 L C 0.358 177.308 176.870 0.134 0.000 1.122 45 L CA -0.252 54.650 54.840 0.103 0.000 0.804 45 L CB 1.318 43.450 42.059 0.122 0.000 1.150 45 L HN 0.470 nan 8.230 nan 0.000 0.457 46 E N 0.628 120.925 120.200 0.163 0.000 2.246 46 E HA 0.150 4.500 4.350 0.000 0.000 0.266 46 E C -1.836 174.924 176.600 0.266 0.000 0.880 46 E CA -0.729 55.781 56.400 0.184 0.000 0.762 46 E CB 1.802 31.569 29.700 0.111 0.000 1.180 46 E HN 0.413 nan 8.360 nan 0.000 0.416 47 W N 6.203 127.581 121.300 0.131 0.000 2.335 47 W HA 0.237 4.897 4.660 0.000 0.000 0.306 47 W C -0.172 176.452 176.519 0.174 0.000 1.216 47 W CA -0.193 57.248 57.345 0.160 0.000 1.237 47 W CB 0.509 30.047 29.460 0.130 0.000 1.243 47 W HN 0.649 nan 8.180 nan 0.000 0.493 48 L N 5.179 126.249 121.223 -0.255 0.000 2.202 48 L HA 0.414 4.754 4.340 0.000 0.000 0.205 48 L C 1.351 177.959 176.870 -0.435 0.000 1.083 48 L CA 0.880 55.596 54.840 -0.207 0.000 0.790 48 L CB -0.645 41.393 42.059 -0.036 0.000 0.942 48 L HN 0.637 nan 8.230 nan 0.000 0.452 49 G N -1.170 107.040 108.800 -0.985 0.000 2.324 49 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 49 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 49 G C -2.220 172.208 174.900 -0.786 0.000 1.297 49 G CA -0.154 44.406 45.100 -0.900 0.000 0.853 49 G HN -0.222 nan 8.290 nan 0.000 0.535 50 V N -0.129 119.479 119.914 -0.510 0.000 3.012 50 V HA 0.818 4.938 4.120 0.000 0.000 0.307 50 V C -1.266 174.438 176.094 -0.649 0.000 1.166 50 V CA -0.885 61.063 62.300 -0.587 0.000 0.974 50 V CB 1.886 33.176 31.823 -0.888 0.000 1.040 50 V HN 1.146 nan 8.190 nan 0.000 0.428 51 I N 5.276 125.521 120.570 -0.541 0.000 2.389 51 I HA 0.514 4.684 4.170 0.000 0.000 0.288 51 I C -0.597 175.298 176.117 -0.370 0.000 0.999 51 I CA -0.444 60.633 61.300 -0.372 0.000 1.129 51 I CB 0.972 38.905 38.000 -0.112 0.000 1.288 51 I HN 0.792 nan 8.210 nan 0.000 0.444 52 W N 5.048 126.316 121.300 -0.053 0.000 2.049 52 W HA 0.398 5.058 4.660 0.000 0.000 0.356 52 W C 1.546 178.064 176.519 -0.002 0.000 1.323 52 W CA -0.334 56.995 57.345 -0.027 0.000 1.336 52 W CB 0.557 30.003 29.460 -0.024 0.000 1.176 52 W HN 0.570 nan 8.180 nan 0.000 0.623 53 A N 0.922 123.934 122.820 0.320 0.000 1.972 53 A HA -0.033 4.287 4.320 0.000 0.000 0.219 53 A C 2.003 179.671 177.584 0.140 0.000 1.169 53 A CA 1.711 53.859 52.037 0.186 0.000 0.635 53 A CB -1.282 17.819 19.000 0.169 0.000 0.810 53 A HN 0.863 nan 8.150 nan 0.000 0.446 54 G N -2.112 106.781 108.800 0.155 0.000 2.848 54 G HA2 0.323 4.283 3.960 0.000 0.000 0.208 54 G HA3 0.323 4.283 3.960 0.000 0.000 0.208 54 G C 1.255 176.217 174.900 0.104 0.000 1.152 54 G CA 0.731 45.890 45.100 0.098 0.000 0.789 54 G HN 1.605 nan 8.290 nan 0.000 0.531 55 G N 0.464 109.341 108.800 0.130 0.000 2.299 55 G HA2 -0.332 3.628 3.960 0.000 0.000 0.237 55 G HA3 -0.332 3.628 3.960 0.000 0.000 0.237 55 G C 0.615 175.579 174.900 0.107 0.000 1.027 55 G CA 0.198 45.355 45.100 0.095 0.000 0.619 55 G HN 0.913 nan 8.290 nan 0.000 0.513 56 N N 1.692 120.489 118.700 0.161 0.000 2.453 56 N HA 0.455 5.195 4.740 0.000 0.000 0.253 56 N C 0.225 175.849 175.510 0.191 0.000 1.252 56 N CA 1.101 54.251 53.050 0.168 0.000 0.917 56 N CB 0.593 39.187 38.487 0.177 0.000 1.117 56 N HN 0.823 nan 8.380 nan 0.000 0.442 57 T N -2.342 112.216 114.554 0.007 0.000 2.926 57 T HA 0.579 4.929 4.350 0.000 0.000 0.289 57 T C -0.692 173.834 174.700 -0.290 0.000 1.054 57 T CA -1.061 60.868 62.100 -0.285 0.000 1.015 57 T CB 1.090 69.643 68.868 -0.525 0.000 1.167 57 T HN 0.613 nan 8.240 nan 0.000 0.526 58 N N 0.098 118.525 118.700 -0.454 0.000 2.519 58 N HA 0.479 5.219 4.740 0.000 0.000 0.291 58 N C -1.855 173.544 175.510 -0.185 0.000 1.107 58 N CA -0.610 52.360 53.050 -0.134 0.000 0.904 58 N CB 1.483 40.140 38.487 0.283 0.000 1.500 58 N HN 0.506 nan 8.380 nan 0.000 0.510 59 Y N 0.319 120.676 120.300 0.095 0.000 2.534 59 Y HA 0.370 4.920 4.550 0.000 0.000 0.329 59 Y C 0.564 176.552 175.900 0.146 0.000 1.154 59 Y CA -1.291 56.803 58.100 -0.011 0.000 1.192 59 Y CB 0.647 39.094 38.460 -0.022 0.000 1.275 59 Y HN 0.454 nan 8.280 nan 0.000 0.491 60 N N 0.600 119.460 118.700 0.267 0.000 2.416 60 N HA -0.033 4.707 4.740 0.000 0.000 0.265 60 N C 0.888 176.537 175.510 0.230 0.000 1.195 60 N CA 0.747 53.996 53.050 0.332 0.000 0.943 60 N CB 0.786 39.427 38.487 0.256 0.000 1.115 60 N HN 0.711 nan 8.380 nan 0.000 0.481 61 S N 3.855 119.691 115.700 0.227 0.000 2.406 61 S HA -0.369 4.101 4.470 0.000 0.000 0.242 61 S C 1.814 176.483 174.600 0.116 0.000 1.079 61 S CA 1.613 59.908 58.200 0.159 0.000 1.133 61 S CB -1.113 62.168 63.200 0.135 0.000 1.005 61 S HN 0.721 nan 8.310 nan 0.000 0.443 62 A N 2.235 125.121 122.820 0.109 0.000 1.829 62 A HA 0.082 4.402 4.320 0.000 0.000 0.216 62 A C 2.170 179.785 177.584 0.052 0.000 1.207 62 A CA 1.809 53.892 52.037 0.077 0.000 0.622 62 A CB -1.056 17.992 19.000 0.079 0.000 0.846 62 A HN 0.470 nan 8.150 nan 0.000 0.447 63 L N 0.744 121.994 121.223 0.045 0.000 2.622 63 L HA -0.077 4.263 4.340 0.000 0.000 0.233 63 L C 2.491 179.332 176.870 -0.049 0.000 1.156 63 L CA 1.548 56.388 54.840 0.000 0.000 0.866 63 L CB -1.142 40.915 42.059 -0.003 0.000 0.980 63 L HN 0.700 nan 8.230 nan 0.000 0.448 64 M N -1.016 118.579 119.600 -0.009 0.000 2.143 64 M HA -0.249 4.231 4.480 0.000 0.000 0.258 64 M C 2.225 178.472 176.300 -0.089 0.000 1.071 64 M CA 2.358 57.634 55.300 -0.041 0.000 1.088 64 M CB -0.928 31.741 32.600 0.115 0.000 1.360 64 M HN 0.290 nan 8.290 nan 0.000 0.404 65 S N 0.210 115.887 115.700 -0.038 0.000 2.469 65 S HA -0.065 4.405 4.470 0.000 0.000 0.238 65 S C 1.722 176.277 174.600 -0.074 0.000 0.998 65 S CA 1.136 59.313 58.200 -0.038 0.000 0.957 65 S CB -0.440 62.752 63.200 -0.013 0.000 0.764 65 S HN 0.759 nan 8.310 nan 0.000 0.514 66 R N 0.377 120.812 120.500 -0.109 0.000 2.453 66 R HA 0.322 4.662 4.340 0.000 0.000 0.233 66 R C 0.427 176.611 176.300 -0.192 0.000 0.895 66 R CA 0.332 56.359 56.100 -0.121 0.000 1.028 66 R CB 0.648 30.896 30.300 -0.087 0.000 1.255 66 R HN 0.448 nan 8.270 nan 0.000 0.571 67 V N -1.296 118.441 119.914 -0.294 0.000 3.170 67 V HA 0.617 4.737 4.120 0.000 0.000 0.309 67 V C 0.107 175.850 176.094 -0.584 0.000 1.071 67 V CA -0.647 61.388 62.300 -0.442 0.000 1.063 67 V CB 1.739 33.233 31.823 -0.549 0.000 1.123 67 V HN 0.043 nan 8.190 nan 0.000 0.464 68 S N 1.517 116.898 115.700 -0.532 0.000 2.288 68 S HA 0.440 4.910 4.470 0.000 0.000 0.258 68 S C -1.167 173.394 174.600 -0.065 0.000 0.919 68 S CA -0.660 57.361 58.200 -0.298 0.000 1.010 68 S CB -0.102 63.012 63.200 -0.144 0.000 1.231 68 S HN 0.761 nan 8.310 nan 0.000 0.403 69 I N 4.464 125.164 120.570 0.216 0.000 2.385 69 I HA 0.590 4.760 4.170 0.000 0.000 0.294 69 I C 0.676 176.920 176.117 0.212 0.000 0.988 69 I CA -0.272 61.163 61.300 0.225 0.000 1.265 69 I CB 1.896 40.095 38.000 0.332 0.000 1.388 69 I HN 0.755 nan 8.210 nan 0.000 0.480 70 S N 5.295 121.111 115.700 0.194 0.000 2.851 70 S HA 0.868 5.338 4.470 0.000 0.000 0.313 70 S C -0.941 173.711 174.600 0.087 0.000 1.163 70 S CA -0.847 57.459 58.200 0.177 0.000 0.850 70 S CB 2.525 65.873 63.200 0.247 0.000 1.245 70 S HN 0.752 nan 8.310 nan 0.000 0.558 71 K N -0.496 119.932 120.400 0.047 0.000 2.639 71 K HA 0.392 4.712 4.320 0.000 0.000 0.279 71 K C -2.555 174.011 176.600 -0.056 0.000 0.976 71 K CA -0.626 55.547 56.287 -0.190 0.000 0.861 71 K CB 1.422 33.836 32.500 -0.144 0.000 1.436 71 K HN 0.545 nan 8.250 nan 0.000 0.400 72 D N 2.310 122.627 120.400 -0.138 0.000 2.462 72 D HA 0.178 4.818 4.640 0.000 0.000 0.249 72 D C -0.266 176.010 176.300 -0.041 0.000 1.117 72 D CA -0.381 53.636 54.000 0.028 0.000 0.900 72 D CB 0.806 41.714 40.800 0.181 0.000 1.039 72 D HN 0.603 nan 8.370 nan 0.000 0.516 73 N N 0.998 119.680 118.700 -0.030 0.000 2.132 73 N HA -0.190 4.550 4.740 0.000 0.000 0.191 73 N C 1.669 177.155 175.510 -0.040 0.000 1.015 73 N CA 1.471 54.496 53.050 -0.042 0.000 0.864 73 N CB 0.125 38.603 38.487 -0.015 0.000 1.006 73 N HN 0.457 nan 8.380 nan 0.000 0.430 74 S N -0.222 115.470 115.700 -0.013 0.000 2.522 74 S HA 0.092 4.562 4.470 0.000 0.000 0.227 74 S C 1.470 176.064 174.600 -0.010 0.000 0.986 74 S CA 0.511 58.706 58.200 -0.009 0.000 0.929 74 S CB 0.167 63.372 63.200 0.008 0.000 0.769 74 S HN 0.264 nan 8.310 nan 0.000 0.529 75 K N 0.498 120.893 120.400 -0.008 0.000 2.360 75 K HA 0.315 4.636 4.320 0.000 0.000 0.196 75 K C -0.134 176.439 176.600 -0.044 0.000 1.049 75 K CA 0.258 56.546 56.287 0.002 0.000 1.049 75 K CB 0.413 32.953 32.500 0.066 0.000 0.881 75 K HN 0.195 nan 8.250 nan 0.000 0.542 76 S N 1.683 117.324 115.700 -0.098 0.000 3.858 76 S HA -0.133 4.337 4.470 0.000 0.000 0.356 76 S C -0.903 173.591 174.600 -0.177 0.000 1.013 76 S CA 0.546 58.645 58.200 -0.168 0.000 1.083 76 S CB -0.974 62.121 63.200 -0.176 0.000 0.883 76 S HN 0.399 nan 8.310 nan 0.000 0.475 77 Q N 0.034 119.691 119.800 -0.240 0.000 2.285 77 Q HA 0.590 4.930 4.340 0.000 0.000 0.269 77 Q C -0.640 174.901 176.000 -0.765 0.000 1.030 77 Q CA -0.739 54.831 55.803 -0.388 0.000 0.788 77 Q CB 2.342 30.912 28.738 -0.280 0.000 1.266 77 Q HN 0.240 nan 8.270 nan 0.000 0.438 78 V N 2.565 122.153 119.914 -0.544 0.000 2.612 78 V HA 0.545 4.665 4.120 0.000 0.000 0.301 78 V C -0.893 175.001 176.094 -0.333 0.000 1.046 78 V CA -0.532 61.523 62.300 -0.409 0.000 0.946 78 V CB 0.937 32.727 31.823 -0.055 0.000 1.003 78 V HN 0.543 nan 8.190 nan 0.000 0.459 79 F N 4.143 124.228 119.950 0.225 0.000 2.499 79 F HA 0.569 5.096 4.527 0.000 0.000 0.333 79 F C -0.392 175.375 175.800 -0.055 0.000 1.138 79 F CA -1.045 57.016 58.000 0.102 0.000 0.945 79 F CB 1.535 40.552 39.000 0.029 0.000 1.181 79 F HN 0.247 nan 8.300 nan 0.000 0.435 80 L N 5.215 126.323 121.223 -0.192 0.000 2.257 80 L HA 0.548 4.888 4.340 0.000 0.000 0.290 80 L C -0.692 175.946 176.870 -0.387 0.000 1.044 80 L CA -0.310 54.151 54.840 -0.632 0.000 0.810 80 L CB 0.462 41.559 42.059 -1.603 0.000 1.193 80 L HN 0.366 nan 8.230 nan 0.000 0.425 81 K N 6.522 126.759 120.400 -0.273 0.000 2.394 81 K HA 0.490 4.810 4.320 0.000 0.000 0.260 81 K C -1.371 175.089 176.600 -0.234 0.000 0.967 81 K CA -0.305 55.852 56.287 -0.216 0.000 0.855 81 K CB 1.405 33.825 32.500 -0.135 0.000 1.101 81 K HN 0.744 nan 8.250 nan 0.000 0.433 82 M N 3.690 123.152 119.600 -0.231 0.000 2.383 82 M HA 0.340 4.820 4.480 0.000 0.000 0.325 82 M C -0.587 175.625 176.300 -0.147 0.000 1.092 82 M CA -0.939 54.243 55.300 -0.197 0.000 0.961 82 M CB 1.936 34.413 32.600 -0.205 0.000 1.672 82 M HN 0.352 nan 8.290 nan 0.000 0.438 83 K N 0.161 120.490 120.400 -0.119 0.000 2.350 83 K HA 0.724 5.044 4.320 0.000 0.000 0.241 83 K C -0.152 176.405 176.600 -0.070 0.000 0.994 83 K CA -0.864 55.369 56.287 -0.090 0.000 0.839 83 K CB 1.205 33.657 32.500 -0.080 0.000 1.244 83 K HN 0.523 nan 8.250 nan 0.000 0.443 84 S N -0.456 115.211 115.700 -0.056 0.000 3.706 84 S HA -0.137 4.333 4.470 0.000 0.000 0.363 84 S C -0.244 174.334 174.600 -0.036 0.000 0.999 84 S CA 0.184 58.360 58.200 -0.041 0.000 1.143 84 S CB -1.745 61.433 63.200 -0.036 0.000 0.902 84 S HN 0.493 nan 8.310 nan 0.000 0.476 85 L N 0.912 122.110 121.223 -0.041 0.000 2.485 85 L HA 0.293 4.633 4.340 0.000 0.000 0.275 85 L C 0.393 177.254 176.870 -0.014 0.000 1.207 85 L CA 0.659 55.481 54.840 -0.030 0.000 0.855 85 L CB 0.461 42.497 42.059 -0.039 0.000 1.114 85 L HN 0.409 nan 8.230 nan 0.000 0.485 86 Q N 0.455 120.256 119.800 0.002 0.000 2.359 86 Q HA 0.222 4.562 4.340 0.000 0.000 0.274 86 Q C 0.733 176.747 176.000 0.024 0.000 1.074 86 Q CA -0.013 55.795 55.803 0.008 0.000 0.810 86 Q CB 1.890 30.631 28.738 0.006 0.000 1.342 86 Q HN 0.696 nan 8.270 nan 0.000 0.427 87 T N 0.022 114.589 114.554 0.023 0.000 2.731 87 T HA -0.360 3.990 4.350 0.000 0.000 0.259 87 T C 0.907 175.637 174.700 0.050 0.000 1.054 87 T CA 2.283 64.404 62.100 0.035 0.000 1.158 87 T CB -0.666 68.217 68.868 0.024 0.000 0.847 87 T HN 0.779 nan 8.240 nan 0.000 0.470 88 D N 1.761 122.187 120.400 0.044 0.000 2.203 88 D HA -0.143 4.497 4.640 0.000 0.000 0.199 88 D C 1.492 177.834 176.300 0.071 0.000 0.997 88 D CA 1.611 55.641 54.000 0.050 0.000 0.863 88 D CB -0.481 40.344 40.800 0.041 0.000 0.928 88 D HN 0.494 nan 8.370 nan 0.000 0.458 89 D N 0.337 120.789 120.400 0.088 0.000 2.403 89 D HA -0.076 4.564 4.640 0.000 0.000 0.227 89 D C 0.774 177.195 176.300 0.201 0.000 0.995 89 D CA 0.489 54.579 54.000 0.150 0.000 0.928 89 D CB -0.444 40.432 40.800 0.127 0.000 0.887 89 D HN 0.057 nan 8.370 nan 0.000 0.529 90 T N -0.063 114.574 114.554 0.139 0.000 2.799 90 T HA 0.453 4.803 4.350 0.000 0.000 0.296 90 T C -0.246 174.532 174.700 0.131 0.000 0.947 90 T CA -0.029 62.162 62.100 0.151 0.000 1.141 90 T CB 0.137 69.078 68.868 0.122 0.000 0.891 90 T HN 0.144 nan 8.240 nan 0.000 0.533 91 A N 5.754 128.668 122.820 0.158 0.000 2.483 91 A HA 0.615 4.935 4.320 0.000 0.000 0.294 91 A C -1.159 176.436 177.584 0.017 0.000 1.077 91 A CA -0.870 51.180 52.037 0.020 0.000 0.633 91 A CB 0.998 19.907 19.000 -0.152 0.000 1.318 91 A HN 0.654 nan 8.150 nan 0.000 0.455 92 M N 0.815 120.367 119.600 -0.080 0.000 2.188 92 M HA 0.418 4.898 4.480 0.000 0.000 0.357 92 M C -1.628 174.493 176.300 -0.298 0.000 1.204 92 M CA 0.119 55.336 55.300 -0.139 0.000 1.095 92 M CB 0.395 32.899 32.600 -0.160 0.000 1.604 92 M HN 0.619 nan 8.290 nan 0.000 0.464 93 Y N 2.896 123.085 120.300 -0.185 0.000 2.328 93 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 93 Y C -0.888 175.005 175.900 -0.011 0.000 0.966 93 Y CA -0.282 57.832 58.100 0.023 0.000 1.136 93 Y CB 1.142 39.643 38.460 0.069 0.000 1.170 93 Y HN 0.466 nan 8.280 nan 0.000 0.470 94 Y N 1.553 122.134 120.300 0.468 0.000 2.524 94 Y HA 0.622 5.172 4.550 0.000 0.000 0.344 94 Y C -0.232 175.781 175.900 0.188 0.000 1.012 94 Y CA -1.447 56.871 58.100 0.364 0.000 1.068 94 Y CB 1.684 40.383 38.460 0.399 0.000 1.249 94 Y HN 0.664 nan 8.280 nan 0.000 0.468 95 c N 0.614 119.237 118.600 0.038 0.000 2.441 95 c HA 1.014 5.585 4.570 0.000 0.000 0.318 95 c C -0.410 173.520 174.090 -0.266 0.000 1.222 95 c CA -0.787 55.222 56.329 -0.535 0.000 1.474 95 c CB 0.185 41.956 42.510 -1.231 0.000 2.125 95 c HN 1.032 nan 8.230 nan 0.000 0.479 96 A N 3.504 126.087 122.820 -0.395 0.000 2.435 96 A HA 0.845 5.165 4.320 0.000 0.000 0.304 96 A C -0.422 176.993 177.584 -0.282 0.000 1.064 96 A CA -0.699 51.043 52.037 -0.492 0.000 0.727 96 A CB 1.069 19.235 19.000 -1.390 0.000 1.284 96 A HN 1.026 nan 8.150 nan 0.000 0.415 97 R N 0.682 121.077 120.500 -0.176 0.000 2.491 97 R HA 0.224 4.564 4.340 0.000 0.000 0.283 97 R C -0.891 175.430 176.300 0.034 0.000 1.072 97 R CA -0.057 55.995 56.100 -0.079 0.000 1.048 97 R CB 0.440 30.620 30.300 -0.199 0.000 0.983 97 R HN 0.821 nan 8.270 nan 0.000 0.450 98 D N 2.759 123.260 120.400 0.169 0.000 2.225 98 D HA 0.158 4.798 4.640 0.000 0.000 0.248 98 D C -1.427 175.074 176.300 0.335 0.000 1.096 98 D CA -0.249 53.966 54.000 0.358 0.000 0.863 98 D CB 0.540 41.567 40.800 0.380 0.000 1.156 98 D HN 0.260 nan 8.370 nan 0.000 0.450 99 F N 4.497 124.573 119.950 0.209 0.000 2.551 99 F HA 0.541 5.068 4.527 0.000 0.000 0.316 99 F C -2.139 173.756 175.800 0.159 0.000 1.089 99 F CA -0.995 57.087 58.000 0.136 0.000 0.915 99 F CB 1.358 40.384 39.000 0.043 0.000 1.186 99 F HN 0.366 nan 8.300 nan 0.000 0.456 100 Y N 4.298 123.872 120.300 -1.211 0.000 2.421 100 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 100 Y C -1.476 173.548 175.900 -1.460 0.000 0.996 100 Y CA -0.934 56.465 58.100 -1.169 0.000 1.046 100 Y CB 1.311 39.359 38.460 -0.687 0.000 1.226 100 Y HN 0.722 nan 8.280 nan 0.000 0.445 101 D N 3.541 122.895 120.400 -1.744 0.000 2.232 101 D HA 0.163 4.803 4.640 0.000 0.000 0.242 101 D C -0.141 175.681 176.300 -0.797 0.000 1.093 101 D CA -0.049 53.329 54.000 -1.037 0.000 0.845 101 D CB 0.752 40.965 40.800 -0.978 0.000 1.124 101 D HN 0.520 nan 8.370 nan 0.000 0.467 102 Y N 1.590 121.512 120.300 -0.630 0.000 2.457 102 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 102 Y C 1.547 176.864 175.900 -0.972 0.000 1.125 102 Y CA 0.472 58.224 58.100 -0.580 0.000 1.254 102 Y CB 0.018 38.326 38.460 -0.254 0.000 1.012 102 Y HN 0.528 nan 8.280 nan 0.000 0.555 103 D N -1.242 118.829 120.400 -0.548 0.000 2.301 103 D HA 0.010 4.650 4.640 0.000 0.000 0.206 103 D C 1.602 177.634 176.300 -0.446 0.000 0.979 103 D CA 0.919 54.648 54.000 -0.451 0.000 0.874 103 D CB 0.514 41.220 40.800 -0.155 0.000 0.968 103 D HN 0.220 nan 8.370 nan 0.000 0.510 104 V N -0.081 119.582 119.914 -0.419 0.000 3.604 104 V HA 0.077 4.197 4.120 0.000 0.000 0.277 104 V C -0.207 175.959 176.094 0.120 0.000 1.399 104 V CA -0.167 62.134 62.300 0.001 0.000 1.034 104 V CB -0.190 31.742 31.823 0.182 0.000 0.824 104 V HN 0.038 nan 8.190 nan 0.000 0.439 105 F N 0.265 120.039 119.950 -0.294 0.000 2.803 105 F HA -0.194 4.333 4.527 0.000 0.000 0.323 105 F C -0.010 175.513 175.800 -0.462 0.000 1.033 105 F CA 0.387 58.082 58.000 -0.509 0.000 1.066 105 F CB -2.413 36.487 39.000 -0.166 0.000 1.283 105 F HN 0.489 nan 8.300 nan 0.000 0.816 106 Y N -2.289 117.625 120.300 -0.643 0.000 2.553 106 Y HA 0.826 5.376 4.550 0.000 0.000 0.347 106 Y C -0.805 174.832 175.900 -0.439 0.000 1.019 106 Y CA -2.484 55.415 58.100 -0.334 0.000 1.032 106 Y CB 1.058 39.456 38.460 -0.103 0.000 1.284 106 Y HN 0.012 nan 8.280 nan 0.000 0.466 107 Y N 1.474 121.849 120.300 0.125 0.000 2.403 107 Y HA 0.807 5.357 4.550 0.000 0.000 0.323 107 Y C 0.199 176.272 175.900 0.288 0.000 1.226 107 Y CA -0.059 58.141 58.100 0.167 0.000 1.235 107 Y CB 1.948 40.556 38.460 0.246 0.000 1.248 107 Y HN 0.998 nan 8.280 nan 0.000 0.489 108 A N 1.756 124.851 122.820 0.459 0.000 2.599 108 A HA 0.570 4.890 4.320 0.000 0.000 0.294 108 A C -1.555 176.184 177.584 0.259 0.000 1.055 108 A CA -0.866 51.400 52.037 0.381 0.000 0.683 108 A CB 0.938 20.259 19.000 0.535 0.000 1.278 108 A HN 0.700 nan 8.150 nan 0.000 0.412 109 M N 2.821 122.479 119.600 0.097 0.000 2.289 109 M HA 0.209 4.689 4.480 0.000 0.000 0.354 109 M C 0.302 176.561 176.300 -0.068 0.000 1.210 109 M CA -0.506 54.728 55.300 -0.110 0.000 1.174 109 M CB 0.695 33.080 32.600 -0.358 0.000 1.297 109 M HN 0.891 nan 8.290 nan 0.000 0.423 110 D N 1.706 122.055 120.400 -0.085 0.000 2.144 110 D HA -0.116 4.524 4.640 0.000 0.000 0.207 110 D C -0.186 175.802 176.300 -0.520 0.000 0.970 110 D CA 1.333 55.170 54.000 -0.271 0.000 0.853 110 D CB -0.159 40.422 40.800 -0.364 0.000 1.007 110 D HN 0.343 nan 8.370 nan 0.000 0.469 111 Y N -0.175 120.079 120.300 -0.078 0.000 2.434 111 Y HA 0.350 4.900 4.550 0.000 0.000 0.341 111 Y C -0.348 175.544 175.900 -0.014 0.000 0.965 111 Y CA -1.171 56.924 58.100 -0.009 0.000 1.205 111 Y CB 0.438 38.868 38.460 -0.050 0.000 1.121 111 Y HN -0.116 nan 8.280 nan 0.000 0.507 112 W N 1.885 123.198 121.300 0.022 0.000 2.313 112 W HA 0.563 5.223 4.660 0.000 0.000 0.328 112 W C 0.826 177.410 176.519 0.109 0.000 1.197 112 W CA -0.344 57.019 57.345 0.031 0.000 1.235 112 W CB 0.929 30.352 29.460 -0.063 0.000 1.158 112 W HN 0.636 nan 8.180 nan 0.000 0.578 113 G N 0.457 109.480 108.800 0.372 0.000 2.563 113 G HA2 0.208 4.168 3.960 0.000 0.000 0.283 113 G HA3 0.208 4.168 3.960 0.000 0.000 0.283 113 G C 0.465 175.593 174.900 0.380 0.000 1.309 113 G CA -0.409 44.877 45.100 0.311 0.000 1.022 113 G HN 0.652 nan 8.290 nan 0.000 0.501 114 Q N -1.444 118.536 119.800 0.299 0.000 2.269 114 Q HA 0.386 4.726 4.340 0.000 0.000 0.201 114 Q C 1.018 177.222 176.000 0.340 0.000 0.946 114 Q CA 0.507 56.479 55.803 0.282 0.000 0.877 114 Q CB 0.094 28.940 28.738 0.179 0.000 0.963 114 Q HN 1.440 nan 8.270 nan 0.000 0.472 115 G N -0.223 108.726 108.800 0.249 0.000 2.663 115 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 115 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 115 G C -0.926 173.937 174.900 -0.063 0.000 1.246 115 G CA -0.278 44.734 45.100 -0.146 0.000 0.795 115 G HN 0.199 nan 8.290 nan 0.000 0.627 116 T N -0.196 114.298 114.554 -0.099 0.000 3.109 116 T HA 0.620 4.970 4.350 0.000 0.000 0.311 116 T C 0.184 174.905 174.700 0.034 0.000 1.011 116 T CA 0.660 62.768 62.100 0.014 0.000 1.026 116 T CB 1.191 70.106 68.868 0.079 0.000 1.047 116 T HN 1.847 nan 8.240 nan 0.000 0.448 117 S N 3.495 119.216 115.700 0.035 0.000 2.531 117 S HA 0.576 5.046 4.470 0.000 0.000 0.279 117 S C -0.388 174.271 174.600 0.099 0.000 1.305 117 S CA -0.270 57.971 58.200 0.068 0.000 1.058 117 S CB 0.176 63.404 63.200 0.046 0.000 0.899 117 S HN 0.554 nan 8.310 nan 0.000 0.493 118 V N 5.155 125.161 119.914 0.153 0.000 2.525 118 V HA 0.455 4.575 4.120 0.000 0.000 0.299 118 V C 0.043 176.217 176.094 0.134 0.000 1.034 118 V CA -0.727 61.642 62.300 0.115 0.000 0.863 118 V CB 1.925 33.777 31.823 0.047 0.000 0.999 118 V HN 1.048 nan 8.190 nan 0.000 0.423 119 T N 1.956 116.580 114.554 0.117 0.000 2.794 119 T HA 0.708 5.058 4.350 0.000 0.000 0.280 119 T C -0.566 174.211 174.700 0.127 0.000 0.987 119 T CA -0.700 61.485 62.100 0.141 0.000 0.993 119 T CB 1.565 70.537 68.868 0.173 0.000 0.939 119 T HN 0.276 nan 8.240 nan 0.000 0.449 120 V N 3.304 123.285 119.914 0.112 0.000 2.294 120 V HA 0.643 4.763 4.120 0.000 0.000 0.272 120 V C 0.236 176.378 176.094 0.081 0.000 1.027 120 V CA -0.548 61.798 62.300 0.077 0.000 0.823 120 V CB 0.364 32.218 31.823 0.052 0.000 1.030 120 V HN 1.083 nan 8.190 nan 0.000 0.457 121 S N 2.843 118.594 115.700 0.083 0.000 2.540 121 S HA 0.483 4.953 4.470 0.000 0.000 0.275 121 S C 0.593 175.155 174.600 -0.062 0.000 1.123 121 S CA 0.045 58.272 58.200 0.045 0.000 0.907 121 S CB 2.196 65.518 63.200 0.203 0.000 1.081 121 S HN 0.811 nan 8.310 nan 0.000 0.476 122 S N 2.368 118.002 115.700 -0.111 0.000 2.582 122 S HA 0.520 4.990 4.470 0.000 0.000 0.234 122 S C 0.534 174.996 174.600 -0.231 0.000 0.961 122 S CA -0.135 57.983 58.200 -0.136 0.000 0.953 122 S CB 0.043 63.188 63.200 -0.090 0.000 0.800 122 S HN 0.978 nan 8.310 nan 0.000 0.471 123 A N 1.664 124.235 122.820 -0.415 0.000 2.327 123 A HA 0.648 4.968 4.320 0.000 0.000 0.283 123 A C 0.113 177.297 177.584 -0.666 0.000 1.127 123 A CA -0.634 51.059 52.037 -0.573 0.000 0.810 123 A CB 0.574 19.128 19.000 -0.744 0.000 1.066 123 A HN 0.445 nan 8.150 nan 0.000 0.492 124 K N 0.955 121.130 120.400 -0.374 0.000 2.098 124 K HA 0.366 4.686 4.320 0.000 0.000 0.257 124 K C -0.139 176.366 176.600 -0.159 0.000 0.999 124 K CA -0.168 55.981 56.287 -0.231 0.000 0.924 124 K CB 0.641 33.075 32.500 -0.111 0.000 1.028 124 K HN 0.580 nan 8.250 nan 0.000 0.466 125 T N 2.929 117.480 114.554 -0.006 0.000 2.758 125 T HA 0.027 4.377 4.350 0.000 0.000 0.281 125 T C -0.405 174.397 174.700 0.170 0.000 0.963 125 T CA 0.415 62.621 62.100 0.177 0.000 1.201 125 T CB -0.638 68.308 68.868 0.130 0.000 0.906 125 T HN 0.651 nan 8.240 nan 0.000 0.528 126 T N 2.882 117.604 114.554 0.280 0.000 2.840 126 T HA 0.539 4.889 4.350 0.000 0.000 0.287 126 T C -2.864 172.045 174.700 0.349 0.000 0.991 126 T CA -2.365 59.872 62.100 0.229 0.000 0.964 126 T CB 2.020 70.969 68.868 0.134 0.000 0.954 126 T HN 0.167 nan 8.240 nan 0.000 0.438 127 P HA 0.213 nan 4.420 nan 0.000 0.269 127 P C -2.612 174.821 177.300 0.222 0.000 1.217 127 P CA -1.085 62.228 63.100 0.354 0.000 0.783 127 P CB -0.270 31.548 31.700 0.198 0.000 0.898 128 P HA 0.100 nan 4.420 nan 0.000 0.288 128 P C -0.387 176.931 177.300 0.030 0.000 1.267 128 P CA -0.276 62.906 63.100 0.136 0.000 0.815 128 P CB 0.758 32.507 31.700 0.081 0.000 0.989 129 S N 1.468 117.168 115.700 0.000 0.000 2.499 129 S HA 0.407 4.877 4.470 0.000 0.000 0.279 129 S C 0.006 174.422 174.600 -0.305 0.000 1.219 129 S CA -0.689 57.403 58.200 -0.180 0.000 1.062 129 S CB 0.635 63.724 63.200 -0.185 0.000 0.978 129 S HN 0.251 nan 8.310 nan 0.000 0.489 130 V N 4.242 123.919 119.914 -0.394 0.000 2.313 130 V HA 0.322 4.442 4.120 0.000 0.000 0.278 130 V C -1.344 174.531 176.094 -0.364 0.000 1.017 130 V CA -0.683 61.442 62.300 -0.292 0.000 0.823 130 V CB -0.165 31.558 31.823 -0.167 0.000 1.010 130 V HN 0.883 nan 8.190 nan 0.000 0.443 131 Y N 6.925 127.237 120.300 0.019 0.000 2.320 131 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 131 Y C -1.878 174.038 175.900 0.028 0.000 1.055 131 Y CA -2.970 55.145 58.100 0.025 0.000 1.143 131 Y CB 1.159 39.639 38.460 0.032 0.000 1.193 131 Y HN 0.410 nan 8.280 nan 0.000 0.477 132 P HA 0.230 nan 4.420 nan 0.000 0.278 132 P C -1.037 176.351 177.300 0.145 0.000 1.238 132 P CA -0.194 62.982 63.100 0.127 0.000 0.794 132 P CB 1.643 33.409 31.700 0.110 0.000 0.955 133 L N 1.903 123.209 121.223 0.139 0.000 2.342 133 L HA 0.657 4.997 4.340 0.000 0.000 0.276 133 L C 0.249 177.154 176.870 0.058 0.000 0.997 133 L CA -0.726 54.177 54.840 0.106 0.000 0.838 133 L CB 1.725 43.849 42.059 0.108 0.000 1.224 133 L HN 0.407 nan 8.230 nan 0.000 0.416 134 A N 3.881 126.732 122.820 0.052 0.000 2.354 134 A HA 0.824 5.144 4.320 0.000 0.000 0.321 134 A C -1.794 175.799 177.584 0.015 0.000 1.125 134 A CA -1.288 50.747 52.037 -0.004 0.000 0.799 134 A CB 0.997 20.096 19.000 0.166 0.000 1.293 134 A HN 0.617 nan 8.150 nan 0.000 0.452 135 P HA -0.082 nan 4.420 nan 0.000 0.214 135 P C 1.361 178.701 177.300 0.067 0.000 1.169 135 P CA 2.708 65.823 63.100 0.025 0.000 0.908 135 P CB 0.122 31.853 31.700 0.052 0.000 0.791 136 G N -1.938 106.931 108.800 0.116 0.000 3.548 136 G HA2 -0.289 3.671 3.960 0.000 0.000 0.224 136 G HA3 -0.289 3.671 3.960 0.000 0.000 0.224 136 G C 0.472 175.417 174.900 0.075 0.000 1.351 136 G CA 0.458 45.613 45.100 0.093 0.000 0.905 136 G HN 0.449 nan 8.290 nan 0.000 0.561 137 S N 2.080 117.815 115.700 0.058 0.000 2.835 137 S HA 0.642 5.112 4.470 0.000 0.000 0.286 137 S C 0.461 175.093 174.600 0.053 0.000 1.194 137 S CA 0.429 58.656 58.200 0.045 0.000 1.031 137 S CB 1.254 64.471 63.200 0.030 0.000 1.216 137 S HN 1.529 nan 8.310 nan 0.000 0.502 138 A N 2.443 125.301 122.820 0.064 0.000 2.899 138 A HA 0.500 4.820 4.320 0.000 0.000 0.287 138 A C 1.461 179.073 177.584 0.048 0.000 1.715 138 A CA -0.211 51.868 52.037 0.070 0.000 1.393 138 A CB -0.605 18.443 19.000 0.080 0.000 1.070 138 A HN 0.868 nan 8.150 nan 0.000 0.587 139 A N 1.624 124.468 122.820 0.040 0.000 2.119 139 A HA 0.047 4.367 4.320 0.000 0.000 0.217 139 A C 1.267 178.869 177.584 0.029 0.000 1.153 139 A CA 1.004 53.058 52.037 0.029 0.000 0.692 139 A CB -0.441 18.572 19.000 0.022 0.000 0.799 139 A HN 0.939 nan 8.150 nan 0.000 0.458 140 Q N -1.837 117.986 119.800 0.038 0.000 2.468 140 Q HA -0.225 4.115 4.340 0.000 0.000 0.256 140 Q C 1.027 177.044 176.000 0.028 0.000 0.984 140 Q CA 0.713 56.539 55.803 0.037 0.000 1.110 140 Q CB -2.516 26.240 28.738 0.031 0.000 1.527 140 Q HN 0.706 nan 8.270 nan 0.000 0.535 141 T N -0.196 114.373 114.554 0.025 0.000 2.544 141 T HA -0.182 4.168 4.350 0.000 0.000 0.264 141 T C 0.814 175.524 174.700 0.017 0.000 1.096 141 T CA 1.934 64.044 62.100 0.017 0.000 1.181 141 T CB -0.085 68.791 68.868 0.013 0.000 0.864 141 T HN 0.458 nan 8.240 nan 0.000 0.415 142 N N -1.283 117.428 118.700 0.019 0.000 2.697 142 N HA 0.320 5.060 4.740 0.000 0.000 0.272 142 N C 0.803 176.327 175.510 0.023 0.000 1.381 142 N CA 0.111 53.171 53.050 0.017 0.000 0.797 142 N CB 1.431 39.924 38.487 0.010 0.000 1.523 142 N HN 0.078 nan 8.380 nan 0.000 0.518 143 S N -0.265 115.448 115.700 0.021 0.000 2.584 143 S HA -0.016 4.454 4.470 0.000 0.000 0.240 143 S C 0.349 174.965 174.600 0.027 0.000 0.975 143 S CA 0.811 59.027 58.200 0.027 0.000 0.949 143 S CB -0.230 62.983 63.200 0.021 0.000 0.761 143 S HN 0.391 nan 8.310 nan 0.000 0.536 144 M N 2.678 122.288 119.600 0.016 0.000 2.208 144 M HA 0.441 4.921 4.480 0.000 0.000 0.352 144 M C -0.451 175.846 176.300 -0.006 0.000 1.137 144 M CA -1.337 53.964 55.300 0.003 0.000 1.091 144 M CB 0.455 33.050 32.600 -0.009 0.000 1.309 144 M HN 0.088 nan 8.290 nan 0.000 0.408 145 V N 3.949 123.865 119.914 0.004 0.000 2.649 145 V HA 0.467 4.587 4.120 0.000 0.000 0.292 145 V C -0.088 175.931 176.094 -0.126 0.000 1.055 145 V CA 0.357 62.642 62.300 -0.026 0.000 1.023 145 V CB 1.415 33.273 31.823 0.059 0.000 0.992 145 V HN 0.865 nan 8.190 nan 0.000 0.480 146 T N 8.293 122.748 114.554 -0.164 0.000 2.791 146 T HA 0.507 4.857 4.350 0.000 0.000 0.288 146 T C -0.649 173.888 174.700 -0.273 0.000 0.999 146 T CA -0.438 61.540 62.100 -0.203 0.000 0.952 146 T CB 0.861 69.658 68.868 -0.119 0.000 0.938 146 T HN 0.389 nan 8.240 nan 0.000 0.444 147 L N 2.467 123.469 121.223 -0.367 0.000 2.416 147 L HA 0.862 5.202 4.340 0.000 0.000 0.262 147 L C 0.955 177.763 176.870 -0.104 0.000 1.093 147 L CA -0.219 54.434 54.840 -0.312 0.000 0.801 147 L CB 0.859 42.701 42.059 -0.362 0.000 1.191 147 L HN 0.800 nan 8.230 nan 0.000 0.459 148 G N -0.835 108.043 108.800 0.130 0.000 2.818 148 G HA2 0.561 4.521 3.960 0.000 0.000 0.286 148 G HA3 0.561 4.521 3.960 0.000 0.000 0.286 148 G C -1.772 173.383 174.900 0.426 0.000 1.364 148 G CA -0.329 44.953 45.100 0.304 0.000 0.938 148 G HN 0.621 nan 8.290 nan 0.000 0.490 149 c N 0.416 119.213 118.600 0.328 0.000 3.080 149 c HA 0.414 4.984 4.570 0.000 0.000 0.388 149 c C -0.795 173.383 174.090 0.147 0.000 1.079 149 c CA -0.815 55.609 56.329 0.157 0.000 1.289 149 c CB -0.364 42.101 42.510 -0.074 0.000 1.702 149 c HN 0.820 nan 8.230 nan 0.000 0.516 150 L N 6.011 127.333 121.223 0.164 0.000 2.361 150 L HA 0.562 4.902 4.340 0.000 0.000 0.278 150 L C -0.162 176.812 176.870 0.173 0.000 1.113 150 L CA 0.548 55.500 54.840 0.187 0.000 0.849 150 L CB 1.145 43.338 42.059 0.223 0.000 1.155 150 L HN 0.491 nan 8.230 nan 0.000 0.452 151 V N 6.533 126.546 119.914 0.165 0.000 2.270 151 V HA 0.293 4.413 4.120 0.000 0.000 0.263 151 V C 0.516 176.754 176.094 0.240 0.000 1.066 151 V CA -0.677 61.718 62.300 0.159 0.000 0.857 151 V CB 0.306 32.203 31.823 0.124 0.000 1.099 151 V HN 0.691 nan 8.190 nan 0.000 0.476 152 K N 2.558 123.090 120.400 0.220 0.000 2.154 152 K HA 0.408 4.728 4.320 0.000 0.000 0.264 152 K C 1.111 177.806 176.600 0.159 0.000 1.008 152 K CA 0.235 56.648 56.287 0.210 0.000 0.937 152 K CB 0.944 33.641 32.500 0.329 0.000 1.002 152 K HN 0.862 nan 8.250 nan 0.000 0.469 153 G N 3.576 112.411 108.800 0.057 0.000 2.019 153 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 153 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 153 G C -0.418 174.499 174.900 0.029 0.000 0.699 153 G CA 1.018 46.108 45.100 -0.017 0.000 1.045 153 G HN 0.575 nan 8.290 nan 0.000 0.365 154 Y N -0.537 119.798 120.300 0.058 0.000 2.654 154 Y HA 0.901 5.451 4.550 0.000 0.000 0.327 154 Y C -0.480 175.537 175.900 0.195 0.000 1.122 154 Y CA -3.192 54.937 58.100 0.049 0.000 1.227 154 Y CB 1.406 39.732 38.460 -0.223 0.000 1.370 154 Y HN 0.457 nan 8.280 nan 0.000 0.528 155 F N 1.791 121.964 119.950 0.371 0.000 2.680 155 F HA 0.530 5.057 4.527 0.000 0.000 0.315 155 F C -3.211 172.870 175.800 0.469 0.000 1.099 155 F CA -2.120 56.083 58.000 0.339 0.000 1.033 155 F CB 1.785 40.827 39.000 0.070 0.000 1.285 155 F HN 0.472 nan 8.300 nan 0.000 0.457 156 P HA 0.281 nan 4.420 nan 0.000 0.321 156 P C -0.907 176.571 177.300 0.296 0.000 1.304 156 P CA -0.209 62.796 63.100 -0.158 0.000 0.759 156 P CB 1.384 33.015 31.700 -0.114 0.000 1.385 157 E N 0.077 120.330 120.200 0.088 0.000 2.349 157 E HA 0.314 4.664 4.350 0.000 0.000 0.262 157 E C -1.714 174.925 176.600 0.065 0.000 1.088 157 E CA -1.090 55.346 56.400 0.060 0.000 0.899 157 E CB 0.137 29.689 29.700 -0.246 0.000 1.044 157 E HN 0.441 nan 8.360 nan 0.000 0.420 158 P HA 0.347 nan 4.420 nan 0.000 0.290 158 P C -0.814 176.425 177.300 -0.103 0.000 1.302 158 P CA -0.562 62.515 63.100 -0.038 0.000 0.893 158 P CB 1.473 33.147 31.700 -0.043 0.000 1.272 159 V N -3.571 116.183 119.914 -0.267 0.000 3.166 159 V HA 0.787 4.907 4.120 0.000 0.000 0.317 159 V C -0.279 175.714 176.094 -0.169 0.000 1.136 159 V CA -0.621 61.470 62.300 -0.348 0.000 1.035 159 V CB 1.321 32.700 31.823 -0.739 0.000 1.110 159 V HN 0.544 nan 8.190 nan 0.000 0.450 160 T N 1.470 115.942 114.554 -0.136 0.000 3.009 160 T HA 0.513 4.863 4.350 0.000 0.000 0.346 160 T C -0.438 174.204 174.700 -0.096 0.000 1.092 160 T CA -0.236 61.812 62.100 -0.087 0.000 1.080 160 T CB 0.833 69.665 68.868 -0.060 0.000 1.037 160 T HN 0.688 nan 8.240 nan 0.000 0.487 161 V N 3.259 123.123 119.914 -0.084 0.000 2.732 161 V HA 0.724 4.844 4.120 0.000 0.000 0.297 161 V C 0.507 176.554 176.094 -0.078 0.000 1.060 161 V CA -0.364 61.868 62.300 -0.113 0.000 1.038 161 V CB 1.378 33.160 31.823 -0.070 0.000 1.003 161 V HN 0.878 nan 8.190 nan 0.000 0.481 162 T N 2.212 116.660 114.554 -0.177 0.000 3.012 162 T HA 0.411 4.761 4.350 0.000 0.000 0.330 162 T C -1.633 172.937 174.700 -0.217 0.000 1.321 162 T CA -0.491 61.573 62.100 -0.061 0.000 1.067 162 T CB 1.165 70.005 68.868 -0.046 0.000 1.235 162 T HN 0.587 nan 8.240 nan 0.000 0.479 163 W N 1.678 122.965 121.300 -0.022 0.000 2.529 163 W HA 0.485 5.145 4.660 0.000 0.000 0.321 163 W C 0.481 176.996 176.519 -0.007 0.000 1.047 163 W CA -0.553 56.784 57.345 -0.013 0.000 1.216 163 W CB 0.325 29.774 29.460 -0.019 0.000 1.357 163 W HN 0.792 nan 8.180 nan 0.000 0.489 164 N N 1.496 120.300 118.700 0.172 0.000 2.710 164 N HA -0.278 4.462 4.740 0.000 0.000 0.249 164 N C 0.297 175.850 175.510 0.071 0.000 1.059 164 N CA 1.519 54.637 53.050 0.114 0.000 0.720 164 N CB -1.433 37.138 38.487 0.139 0.000 0.983 164 N HN 0.493 nan 8.380 nan 0.000 0.544 165 S N -3.757 111.966 115.700 0.039 0.000 3.445 165 S HA -0.163 4.308 4.470 0.000 0.000 0.319 165 S C 1.514 176.133 174.600 0.032 0.000 1.209 165 S CA 1.635 59.846 58.200 0.019 0.000 0.934 165 S CB -1.641 61.565 63.200 0.011 0.000 0.999 165 S HN 1.625 nan 8.310 nan 0.000 0.582 166 G N -0.860 107.976 108.800 0.060 0.000 2.253 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.209 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.209 166 G C 0.858 175.789 174.900 0.052 0.000 0.997 166 G CA 0.547 45.679 45.100 0.052 0.000 0.640 166 G HN 0.748 nan 8.290 nan 0.000 0.496 167 S N -0.087 115.647 115.700 0.058 0.000 2.370 167 S HA 0.069 4.540 4.470 0.000 0.000 0.226 167 S C 0.944 175.573 174.600 0.048 0.000 1.033 167 S CA 1.023 59.252 58.200 0.048 0.000 1.011 167 S CB -0.083 63.149 63.200 0.053 0.000 0.852 167 S HN 0.368 nan 8.310 nan 0.000 0.457 168 L N 1.630 122.899 121.223 0.076 0.000 2.290 168 L HA 0.301 4.642 4.340 0.000 0.000 0.284 168 L C 1.041 177.924 176.870 0.022 0.000 1.078 168 L CA 0.103 54.967 54.840 0.041 0.000 0.815 168 L CB 1.399 43.489 42.059 0.052 0.000 1.162 168 L HN 0.194 nan 8.230 nan 0.000 0.435 169 S N -1.159 114.524 115.700 -0.029 0.000 2.882 169 S HA 0.077 4.547 4.470 0.000 0.000 0.258 169 S C 0.471 175.011 174.600 -0.101 0.000 1.081 169 S CA 0.203 58.374 58.200 -0.047 0.000 0.886 169 S CB -0.086 63.096 63.200 -0.031 0.000 0.855 169 S HN 0.498 nan 8.310 nan 0.000 0.467 170 S N 2.332 117.975 115.700 -0.095 0.000 2.589 170 S HA 0.466 4.936 4.470 0.000 0.000 0.306 170 S C 1.039 175.539 174.600 -0.167 0.000 1.221 170 S CA 0.118 58.250 58.200 -0.112 0.000 1.159 170 S CB -0.737 62.417 63.200 -0.078 0.000 0.990 170 S HN 1.830 nan 8.310 nan 0.000 0.514 171 G N 2.012 110.676 108.800 -0.228 0.000 2.392 171 G HA2 -0.183 3.777 3.960 0.000 0.000 0.290 171 G HA3 -0.183 3.777 3.960 0.000 0.000 0.290 171 G C 0.139 174.832 174.900 -0.345 0.000 1.032 171 G CA -0.061 44.845 45.100 -0.324 0.000 1.269 171 G HN 1.047 nan 8.290 nan 0.000 0.511 172 V N 2.855 122.537 119.914 -0.388 0.000 3.621 172 V HA 0.103 4.223 4.120 0.000 0.000 0.285 172 V C 1.526 177.486 176.094 -0.223 0.000 1.346 172 V CA 0.064 62.175 62.300 -0.314 0.000 1.104 172 V CB -0.556 31.173 31.823 -0.157 0.000 0.913 172 V HN 0.744 nan 8.190 nan 0.000 0.432 173 H N 1.632 120.567 119.070 -0.225 0.000 1.603 173 H HA -0.142 4.414 4.556 0.000 0.000 0.300 173 H C 0.308 175.345 175.328 -0.484 0.000 0.707 173 H CA 1.179 57.004 56.048 -0.372 0.000 1.102 173 H CB -0.578 28.933 29.762 -0.418 0.000 1.381 173 H HN 0.275 nan 8.280 nan 0.000 0.234 174 T N 5.859 120.232 114.554 -0.302 0.000 2.842 174 T HA 0.317 4.667 4.350 0.000 0.000 0.308 174 T C 0.549 175.096 174.700 -0.256 0.000 1.041 174 T CA -0.658 61.323 62.100 -0.199 0.000 0.964 174 T CB 0.208 69.069 68.868 -0.011 0.000 0.972 174 T HN 0.169 nan 8.240 nan 0.000 0.460 175 F N 3.985 123.995 119.950 0.099 0.000 2.480 175 F HA 0.349 4.876 4.527 0.000 0.000 0.319 175 F C -1.290 174.543 175.800 0.055 0.000 1.230 175 F CA -1.975 56.067 58.000 0.070 0.000 1.285 175 F CB -0.208 38.828 39.000 0.060 0.000 1.208 175 F HN 0.302 nan 8.300 nan 0.000 0.579 176 P HA 0.269 nan 4.420 nan 0.000 0.278 176 P C -1.021 176.351 177.300 0.120 0.000 1.238 176 P CA -0.422 62.752 63.100 0.123 0.000 0.794 176 P CB 0.908 32.661 31.700 0.089 0.000 0.955 177 A N 2.241 125.101 122.820 0.066 0.000 2.406 177 A HA 0.458 4.778 4.320 0.000 0.000 0.243 177 A C 0.556 178.182 177.584 0.071 0.000 1.082 177 A CA -0.172 51.909 52.037 0.072 0.000 0.786 177 A CB -0.122 18.875 19.000 -0.004 0.000 1.029 177 A HN 0.486 nan 8.150 nan 0.000 0.495 178 V N -1.356 118.623 119.914 0.108 0.000 3.182 178 V HA 0.786 4.906 4.120 0.000 0.000 0.311 178 V C -0.538 175.657 176.094 0.168 0.000 1.221 178 V CA -0.885 61.480 62.300 0.108 0.000 1.060 178 V CB 1.643 33.502 31.823 0.060 0.000 1.164 178 V HN 0.782 nan 8.190 nan 0.000 0.466 179 L N 1.950 123.237 121.223 0.106 0.000 2.556 179 L HA 0.532 4.872 4.340 0.000 0.000 0.243 179 L C -0.168 176.697 176.870 -0.009 0.000 1.331 179 L CA -0.186 54.681 54.840 0.045 0.000 0.927 179 L CB 0.331 42.431 42.059 0.067 0.000 1.219 179 L HN 1.019 nan 8.230 nan 0.000 0.490 180 Q N 1.397 121.185 119.800 -0.019 0.000 2.314 180 Q HA 0.531 4.871 4.340 0.000 0.000 0.258 180 Q C 1.057 177.032 176.000 -0.042 0.000 0.954 180 Q CA 1.323 57.113 55.803 -0.022 0.000 0.890 180 Q CB 1.140 29.870 28.738 -0.014 0.000 1.210 180 Q HN 0.644 nan 8.270 nan 0.000 0.410 181 S N 3.253 118.934 115.700 -0.032 0.000 4.155 181 S HA -0.284 4.186 4.470 0.000 0.000 0.576 181 S C 0.130 174.698 174.600 -0.052 0.000 1.870 181 S CA 1.617 59.795 58.200 -0.037 0.000 4.248 181 S CB -1.783 61.395 63.200 -0.035 0.000 0.215 181 S HN 0.925 nan 8.310 nan 0.000 0.460 182 D N 1.154 121.510 120.400 -0.073 0.000 2.563 182 D HA 0.407 5.047 4.640 0.000 0.000 0.256 182 D C -0.596 175.628 176.300 -0.127 0.000 1.400 182 D CA 0.174 54.121 54.000 -0.089 0.000 0.800 182 D CB 0.592 41.349 40.800 -0.071 0.000 1.145 182 D HN 0.343 nan 8.370 nan 0.000 0.501 183 L N -0.033 121.084 121.223 -0.177 0.000 2.327 183 L HA 0.423 4.763 4.340 0.000 0.000 0.258 183 L C -0.950 175.666 176.870 -0.424 0.000 1.024 183 L CA -1.079 53.608 54.840 -0.256 0.000 0.825 183 L CB 1.249 43.241 42.059 -0.111 0.000 1.386 183 L HN -0.195 nan 8.230 nan 0.000 0.417 184 Y N 0.154 120.192 120.300 -0.437 0.000 2.404 184 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 184 Y C 0.704 176.170 175.900 -0.722 0.000 0.995 184 Y CA -0.744 56.983 58.100 -0.622 0.000 1.201 184 Y CB 1.092 39.044 38.460 -0.848 0.000 1.151 184 Y HN 0.485 nan 8.280 nan 0.000 0.517 185 T N 4.375 118.863 114.554 -0.110 0.000 2.895 185 T HA 0.796 5.147 4.350 0.000 0.000 0.283 185 T C -0.937 173.831 174.700 0.114 0.000 1.014 185 T CA -0.668 61.433 62.100 0.002 0.000 1.037 185 T CB 1.163 70.055 68.868 0.039 0.000 1.006 185 T HN 0.711 nan 8.240 nan 0.000 0.468 186 L N 1.881 123.228 121.223 0.207 0.000 2.600 186 L HA 0.836 5.176 4.340 0.000 0.000 0.257 186 L C -1.338 175.661 176.870 0.215 0.000 1.048 186 L CA -0.591 54.381 54.840 0.220 0.000 0.869 186 L CB 2.031 44.256 42.059 0.277 0.000 1.482 186 L HN 1.025 nan 8.230 nan 0.000 0.408 187 S N 0.604 116.457 115.700 0.256 0.000 2.607 187 S HA 0.825 5.295 4.470 0.000 0.000 0.273 187 S C -1.034 173.797 174.600 0.386 0.000 1.148 187 S CA -0.591 57.781 58.200 0.287 0.000 0.833 187 S CB 1.614 64.963 63.200 0.249 0.000 1.130 187 S HN 0.839 nan 8.310 nan 0.000 0.470 188 S N 0.639 116.572 115.700 0.388 0.000 2.543 188 S HA 0.758 5.228 4.470 0.000 0.000 0.271 188 S C -1.241 173.696 174.600 0.561 0.000 1.148 188 S CA -0.335 58.114 58.200 0.415 0.000 0.914 188 S CB 1.165 64.610 63.200 0.408 0.000 1.096 188 S HN 1.537 nan 8.310 nan 0.000 0.471 189 S N 2.735 118.608 115.700 0.288 0.000 2.526 189 S HA 0.822 5.293 4.470 0.000 0.000 0.293 189 S C -1.005 173.332 174.600 -0.439 0.000 1.092 189 S CA -0.737 57.466 58.200 0.005 0.000 0.980 189 S CB 1.506 64.763 63.200 0.096 0.000 1.048 189 S HN 0.993 nan 8.310 nan 0.000 0.483 190 V N 2.102 121.425 119.914 -0.984 0.000 2.628 190 V HA 0.735 4.855 4.120 0.000 0.000 0.306 190 V C -0.663 175.112 176.094 -0.531 0.000 1.045 190 V CA -0.153 61.599 62.300 -0.912 0.000 0.905 190 V CB 2.284 33.249 31.823 -1.431 0.000 0.997 190 V HN 1.132 nan 8.190 nan 0.000 0.436 191 T N 5.756 120.119 114.554 -0.319 0.000 2.797 191 T HA 0.697 5.047 4.350 0.000 0.000 0.279 191 T C -0.518 174.086 174.700 -0.159 0.000 0.991 191 T CA -0.292 61.688 62.100 -0.200 0.000 0.979 191 T CB 1.340 70.146 68.868 -0.104 0.000 0.943 191 T HN 0.935 nan 8.240 nan 0.000 0.444 192 V N 1.486 121.327 119.914 -0.122 0.000 3.160 192 V HA 0.828 4.948 4.120 0.000 0.000 0.310 192 V C -3.166 172.928 176.094 0.000 0.000 1.181 192 V CA -3.337 58.932 62.300 -0.052 0.000 1.047 192 V CB 1.789 33.598 31.823 -0.024 0.000 1.068 192 V HN 0.485 nan 8.190 nan 0.000 0.441 193 P HA 0.388 nan 4.420 nan 0.000 0.278 193 P C 0.542 177.899 177.300 0.096 0.000 1.238 193 P CA -0.105 63.024 63.100 0.049 0.000 0.794 193 P CB 1.202 32.925 31.700 0.039 0.000 0.955 194 S N -0.047 115.709 115.700 0.094 0.000 2.442 194 S HA -0.089 4.381 4.470 0.000 0.000 0.236 194 S C 0.924 175.584 174.600 0.100 0.000 1.007 194 S CA 1.204 59.480 58.200 0.127 0.000 0.965 194 S CB -0.594 62.662 63.200 0.093 0.000 0.773 194 S HN 0.422 nan 8.310 nan 0.000 0.504 195 S N 1.278 117.021 115.700 0.071 0.000 3.149 195 S HA 0.324 4.794 4.470 0.000 0.000 0.228 195 S C 0.540 175.176 174.600 0.061 0.000 1.393 195 S CA -0.301 57.929 58.200 0.050 0.000 1.224 195 S CB -0.021 63.199 63.200 0.034 0.000 1.112 195 S HN 0.451 nan 8.310 nan 0.000 0.502 196 T N -1.097 113.514 114.554 0.096 0.000 3.285 196 T HA 0.085 4.435 4.350 0.000 0.000 0.263 196 T C -0.815 173.999 174.700 0.191 0.000 0.836 196 T CA -0.411 61.760 62.100 0.119 0.000 0.849 196 T CB 0.177 69.118 68.868 0.121 0.000 1.252 196 T HN 0.558 nan 8.240 nan 0.000 0.617 197 W N 3.003 124.312 121.300 0.016 0.000 2.957 197 W HA 0.564 5.224 4.660 0.000 0.000 0.336 197 W C -2.880 173.652 176.519 0.021 0.000 1.087 197 W CA -1.973 55.386 57.345 0.023 0.000 1.235 197 W CB 1.846 31.321 29.460 0.025 0.000 1.399 197 W HN -0.186 nan 8.180 nan 0.000 0.480 198 P HA -0.035 nan 4.420 nan 0.000 0.245 198 P C 1.283 178.372 177.300 -0.352 0.000 1.212 198 P CA 0.913 63.429 63.100 -0.974 0.000 0.774 198 P CB 0.494 31.644 31.700 -0.917 0.000 0.999 199 S N -0.386 115.207 115.700 -0.179 0.000 2.380 199 S HA -0.164 4.306 4.470 0.000 0.000 0.229 199 S C 0.974 175.555 174.600 -0.032 0.000 1.050 199 S CA 1.471 59.626 58.200 -0.074 0.000 1.100 199 S CB -0.557 62.631 63.200 -0.020 0.000 0.984 199 S HN 0.283 nan 8.310 nan 0.000 0.434 200 E N 0.846 121.060 120.200 0.024 0.000 2.232 200 E HA 0.470 4.820 4.350 0.000 0.000 0.264 200 E C -0.558 176.115 176.600 0.123 0.000 0.973 200 E CA -0.428 56.012 56.400 0.067 0.000 0.849 200 E CB 0.594 30.346 29.700 0.086 0.000 1.198 200 E HN 0.035 nan 8.360 nan 0.000 0.407 201 T N 0.659 115.287 114.554 0.123 0.000 2.817 201 T HA 0.351 4.701 4.350 0.000 0.000 0.293 201 T C -0.116 174.711 174.700 0.213 0.000 0.964 201 T CA -0.456 61.745 62.100 0.168 0.000 1.085 201 T CB 0.578 69.513 68.868 0.112 0.000 0.921 201 T HN 0.078 nan 8.240 nan 0.000 0.502 202 V N 4.668 124.760 119.914 0.297 0.000 2.350 202 V HA 0.394 4.514 4.120 0.000 0.000 0.285 202 V C 0.245 176.508 176.094 0.283 0.000 1.014 202 V CA -0.697 61.778 62.300 0.293 0.000 0.831 202 V CB 1.469 33.464 31.823 0.287 0.000 1.000 202 V HN 0.996 nan 8.190 nan 0.000 0.433 203 T N 3.291 117.973 114.554 0.213 0.000 2.888 203 T HA 0.385 4.735 4.350 0.000 0.000 0.284 203 T C -0.389 174.269 174.700 -0.069 0.000 1.017 203 T CA -0.383 61.769 62.100 0.086 0.000 1.022 203 T CB 1.750 70.643 68.868 0.041 0.000 1.013 203 T HN 0.708 nan 8.240 nan 0.000 0.465 204 c N 3.312 121.745 118.600 -0.278 0.000 2.341 204 c HA 0.622 5.192 4.570 0.000 0.000 0.338 204 c C -0.463 173.390 174.090 -0.394 0.000 1.257 204 c CA -0.693 55.246 56.329 -0.650 0.000 1.883 204 c CB -1.095 41.011 42.510 -0.673 0.000 2.334 204 c HN 0.981 nan 8.230 nan 0.000 0.524 205 N N 3.486 121.942 118.700 -0.406 0.000 2.346 205 N HA 0.591 5.331 4.740 0.000 0.000 0.289 205 N C -1.566 173.814 175.510 -0.218 0.000 1.027 205 N CA -0.635 52.275 53.050 -0.233 0.000 0.864 205 N CB 1.942 40.334 38.487 -0.157 0.000 1.370 205 N HN 0.376 nan 8.380 nan 0.000 0.481 206 V N 1.413 121.227 119.914 -0.167 0.000 2.340 206 V HA 0.592 4.712 4.120 0.000 0.000 0.277 206 V C -0.260 175.772 176.094 -0.104 0.000 1.017 206 V CA -0.741 61.469 62.300 -0.150 0.000 0.820 206 V CB 0.863 32.591 31.823 -0.159 0.000 1.028 206 V HN 0.843 nan 8.190 nan 0.000 0.436 207 A N 2.883 125.652 122.820 -0.085 0.000 2.309 207 A HA 0.623 4.943 4.320 0.000 0.000 0.298 207 A C -0.158 177.421 177.584 -0.008 0.000 1.165 207 A CA -0.298 51.714 52.037 -0.042 0.000 0.821 207 A CB 0.196 19.172 19.000 -0.040 0.000 1.102 207 A HN 0.981 nan 8.150 nan 0.000 0.500 208 H N 4.272 123.274 119.070 -0.112 0.000 2.675 208 H HA 0.282 4.838 4.556 0.000 0.000 0.258 208 H C -2.243 173.046 175.328 -0.066 0.000 1.271 208 H CA -2.042 53.928 56.048 -0.129 0.000 1.462 208 H CB 1.227 30.906 29.762 -0.139 0.000 1.467 208 H HN 0.428 nan 8.280 nan 0.000 0.501 209 P HA -0.315 nan 4.420 nan 0.000 0.219 209 P C 1.508 178.668 177.300 -0.233 0.000 1.159 209 P CA 2.738 65.768 63.100 -0.117 0.000 0.944 209 P CB 0.109 31.777 31.700 -0.054 0.000 0.792 210 A N -0.773 121.833 122.820 -0.357 0.000 1.997 210 A HA -0.216 4.104 4.320 0.000 0.000 0.221 210 A C 1.870 179.263 177.584 -0.317 0.000 1.172 210 A CA 2.503 54.350 52.037 -0.315 0.000 0.645 210 A CB -1.331 17.527 19.000 -0.236 0.000 0.813 210 A HN 0.408 nan 8.150 nan 0.000 0.454 211 S N -2.746 112.657 115.700 -0.495 0.000 2.741 211 S HA 0.379 4.849 4.470 0.000 0.000 0.247 211 S C 0.468 174.998 174.600 -0.118 0.000 1.050 211 S CA 0.589 58.663 58.200 -0.211 0.000 1.025 211 S CB -0.098 63.048 63.200 -0.090 0.000 0.897 211 S HN 0.560 nan 8.310 nan 0.000 0.508 212 S N 1.936 117.561 115.700 -0.126 0.000 3.183 212 S HA -0.177 4.293 4.470 0.000 0.000 0.380 212 S C 0.634 175.214 174.600 -0.034 0.000 1.102 212 S CA 1.410 59.571 58.200 -0.066 0.000 1.049 212 S CB -2.102 61.071 63.200 -0.046 0.000 0.896 212 S HN 1.036 nan 8.310 nan 0.000 0.534 213 T N -0.292 114.252 114.554 -0.016 0.000 2.875 213 T HA 0.632 4.983 4.350 0.000 0.000 0.284 213 T C -0.450 174.256 174.700 0.009 0.000 0.995 213 T CA -0.827 61.279 62.100 0.010 0.000 1.060 213 T CB 2.130 71.024 68.868 0.043 0.000 0.967 213 T HN 0.289 nan 8.240 nan 0.000 0.476 214 K N 2.395 122.789 120.400 -0.010 0.000 2.705 214 K HA 0.478 4.798 4.320 0.000 0.000 0.238 214 K C -1.644 174.933 176.600 -0.038 0.000 0.996 214 K CA -0.630 55.641 56.287 -0.026 0.000 1.007 214 K CB 1.174 33.657 32.500 -0.028 0.000 1.206 214 K HN 0.531 nan 8.250 nan 0.000 0.488 215 V N 3.409 123.292 119.914 -0.052 0.000 2.439 215 V HA 0.317 4.437 4.120 0.000 0.000 0.282 215 V C -0.262 175.779 176.094 -0.088 0.000 1.039 215 V CA -0.520 61.740 62.300 -0.066 0.000 0.913 215 V CB 1.479 33.256 31.823 -0.078 0.000 0.983 215 V HN 0.728 nan 8.190 nan 0.000 0.460 216 D N 3.471 123.824 120.400 -0.078 0.000 2.252 216 D HA 0.648 5.288 4.640 0.000 0.000 0.245 216 D C -0.507 175.744 176.300 -0.081 0.000 1.009 216 D CA -0.635 53.311 54.000 -0.089 0.000 0.870 216 D CB 2.377 43.141 40.800 -0.061 0.000 1.251 216 D HN 0.366 nan 8.370 nan 0.000 0.460 217 K N 0.860 121.203 120.400 -0.096 0.000 2.615 217 K HA 0.145 4.465 4.320 0.000 0.000 0.249 217 K C -0.956 175.623 176.600 -0.035 0.000 0.977 217 K CA -0.729 55.520 56.287 -0.062 0.000 0.833 217 K CB 1.466 33.918 32.500 -0.081 0.000 1.208 217 K HN 0.145 nan 8.250 nan 0.000 0.443 218 K N 5.291 125.701 120.400 0.017 0.000 2.312 218 K HA 0.168 4.488 4.320 0.000 0.000 0.287 218 K C -0.436 176.235 176.600 0.119 0.000 1.062 218 K CA -0.512 55.818 56.287 0.071 0.000 0.934 218 K CB 0.550 33.095 32.500 0.074 0.000 1.027 218 K HN 0.640 nan 8.250 nan 0.000 0.478 219 I N 6.739 127.416 120.570 0.178 0.000 2.347 219 I HA -0.000 4.170 4.170 0.000 0.000 0.294 219 I C -0.355 175.987 176.117 0.375 0.000 1.090 219 I CA -0.366 61.075 61.300 0.235 0.000 1.314 219 I CB 0.351 38.480 38.000 0.215 0.000 1.423 219 I HN 0.381 nan 8.210 nan 0.000 0.503 220 V N 7.425 127.519 119.914 0.300 0.000 3.036 220 V HA 0.748 4.868 4.120 0.000 0.000 0.308 220 V C -2.209 174.147 176.094 0.437 0.000 1.070 220 V CA -1.220 61.258 62.300 0.296 0.000 1.056 220 V CB 0.613 32.529 31.823 0.156 0.000 1.084 220 V HN 0.726 nan 8.190 nan 0.000 0.471 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.297 63.100 0.328 0.000 0.800 221 P CB 0.000 31.511 31.700 -0.316 0.000 0.726