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 1zgl_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLQQ DKYEcHFFNG TERVRFLHRD IYNQEEDLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDFLED RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPXRTXXXX XXNLLVcSVN GFYPGSIEVR WFXNSXXXXX XVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 D N -0.238 120.161 120.400 -0.002 0.000 3.033 2 D HA 0.490 5.130 4.640 0.000 0.000 0.279 2 D C 1.042 177.347 176.300 0.009 0.000 1.500 2 D CA 2.332 56.334 54.000 0.004 0.000 1.355 2 D CB -1.087 39.716 40.800 0.005 0.000 1.182 2 D HN 2.233 nan 8.370 nan 0.000 0.593 3 T N -0.571 113.989 114.554 0.011 0.000 0.542 3 T HA -0.194 4.156 4.350 0.000 0.000 0.774 3 T C 1.019 175.727 174.700 0.012 0.000 0.992 3 T CA 0.627 62.738 62.100 0.019 0.000 4.076 3 T CB 0.026 68.914 68.868 0.032 0.000 2.303 3 T HN 0.661 nan 8.240 nan 0.000 0.398 4 R N 3.910 124.417 120.500 0.011 0.000 2.029 4 R HA 0.216 4.556 4.340 0.000 0.000 0.210 4 R C -1.496 174.776 176.300 -0.045 0.000 1.272 4 R CA 0.757 56.849 56.100 -0.013 0.000 0.998 4 R CB -2.142 28.151 30.300 -0.013 0.000 0.823 4 R HN 0.562 nan 8.270 nan 0.000 0.481 5 P HA -0.056 nan 4.420 nan 0.000 0.253 5 P C -0.352 176.772 177.300 -0.293 0.000 1.159 5 P CA 0.982 63.972 63.100 -0.182 0.000 0.779 5 P CB 0.208 31.907 31.700 -0.001 0.000 0.745 6 R N 3.108 123.319 120.500 -0.481 0.000 2.532 6 R HA 0.579 4.919 4.340 0.000 0.000 0.295 6 R C -0.563 175.319 176.300 -0.697 0.000 0.968 6 R CA -0.640 55.241 56.100 -0.365 0.000 0.916 6 R CB 1.234 31.431 30.300 -0.171 0.000 1.124 6 R HN 0.338 nan 8.270 nan 0.000 0.463 7 F N 2.124 122.041 119.950 -0.057 0.000 2.518 7 F HA 0.331 4.858 4.527 -0.000 0.000 0.323 7 F C -0.125 175.602 175.800 -0.123 0.000 1.129 7 F CA -1.020 56.914 58.000 -0.111 0.000 0.920 7 F CB 1.320 40.302 39.000 -0.031 0.000 1.160 7 F HN 0.115 nan 8.300 nan 0.000 0.440 8 L N 2.603 123.772 121.223 -0.090 0.000 2.387 8 L HA 0.654 4.994 4.340 0.000 0.000 0.266 8 L C -0.843 175.999 176.870 -0.045 0.000 1.059 8 L CA -0.582 54.213 54.840 -0.075 0.000 0.801 8 L CB 1.506 43.496 42.059 -0.115 0.000 1.223 8 L HN 0.708 nan 8.230 nan 0.000 0.456 9 Q N 2.077 121.885 119.800 0.013 0.000 2.371 9 Q HA 0.443 4.783 4.340 0.000 0.000 0.244 9 Q C -2.032 173.992 176.000 0.039 0.000 0.882 9 Q CA -0.319 55.526 55.803 0.069 0.000 0.866 9 Q CB 1.248 30.046 28.738 0.101 0.000 1.399 9 Q HN 0.664 nan 8.270 nan 0.000 0.432 10 Q N 2.204 122.026 119.800 0.037 0.000 2.413 10 Q HA 0.715 5.055 4.340 0.000 0.000 0.276 10 Q C -1.104 174.894 176.000 -0.003 0.000 1.099 10 Q CA -1.073 54.734 55.803 0.006 0.000 0.814 10 Q CB 2.405 31.141 28.738 -0.004 0.000 1.379 10 Q HN 0.503 nan 8.270 nan 0.000 0.436 11 D N 1.546 121.901 120.400 -0.074 0.000 2.863 11 D HA 0.330 4.970 4.640 0.000 0.000 0.245 11 D C -1.159 174.933 176.300 -0.346 0.000 1.211 11 D CA -0.455 53.435 54.000 -0.183 0.000 0.888 11 D CB 1.929 42.587 40.800 -0.236 0.000 1.483 11 D HN 0.279 nan 8.370 nan 0.000 0.533 12 K N 1.909 122.106 120.400 -0.339 0.000 2.397 12 K HA 0.388 4.708 4.320 0.000 0.000 0.253 12 K C -0.921 175.493 176.600 -0.310 0.000 0.932 12 K CA -0.672 55.444 56.287 -0.285 0.000 0.795 12 K CB 2.210 34.662 32.500 -0.080 0.000 1.159 12 K HN 0.375 nan 8.250 nan 0.000 0.424 13 Y N 1.331 121.607 120.300 -0.041 0.000 2.842 13 Y HA 0.205 4.755 4.550 0.000 0.000 0.334 13 Y C 0.604 176.504 175.900 -0.001 0.000 1.019 13 Y CA -0.837 57.206 58.100 -0.094 0.000 1.258 13 Y CB 1.163 39.608 38.460 -0.024 0.000 1.106 13 Y HN 0.675 nan 8.280 nan 0.000 0.545 14 E N 1.499 121.702 120.200 0.004 0.000 2.289 14 E HA 0.387 4.737 4.350 0.000 0.000 0.278 14 E C -0.999 175.491 176.600 -0.183 0.000 1.032 14 E CA -0.430 55.924 56.400 -0.076 0.000 0.854 14 E CB 0.993 30.583 29.700 -0.184 0.000 1.046 14 E HN 0.664 nan 8.360 nan 0.000 0.409 15 c N 3.999 122.569 118.600 -0.051 0.000 2.294 15 c HA 0.409 4.979 4.570 0.000 0.000 0.319 15 c C -0.239 173.765 174.090 -0.143 0.000 1.164 15 c CA -0.590 55.664 56.329 -0.124 0.000 1.497 15 c CB -1.135 41.339 42.510 -0.060 0.000 2.061 15 c HN 0.876 nan 8.230 nan 0.000 0.438 16 H N 2.387 121.306 119.070 -0.251 0.000 2.562 16 H HA 0.443 4.999 4.556 -0.000 0.000 0.314 16 H C -0.660 174.465 175.328 -0.338 0.000 1.079 16 H CA -0.222 55.724 56.048 -0.171 0.000 1.349 16 H CB 0.944 30.669 29.762 -0.061 0.000 1.432 16 H HN 0.501 nan 8.280 nan 0.000 0.479 17 F N 1.795 121.870 119.950 0.208 0.000 2.507 17 F HA 0.601 5.128 4.527 0.000 0.000 0.327 17 F C 0.237 176.091 175.800 0.090 0.000 1.068 17 F CA -0.577 57.506 58.000 0.138 0.000 0.965 17 F CB 1.254 40.374 39.000 0.200 0.000 1.192 17 F HN 0.404 nan 8.300 nan 0.000 0.476 18 F N -0.367 119.725 119.950 0.237 0.000 2.574 18 F HA 0.510 5.037 4.527 0.000 0.000 0.313 18 F C 0.237 176.096 175.800 0.098 0.000 1.130 18 F CA -1.077 57.002 58.000 0.132 0.000 0.936 18 F CB 0.674 39.720 39.000 0.078 0.000 1.219 18 F HN 1.120 nan 8.300 nan 0.000 0.445 19 N N 0.831 119.575 118.700 0.073 0.000 2.714 19 N HA 0.344 5.084 4.740 0.000 0.000 0.252 19 N C 1.888 177.419 175.510 0.034 0.000 1.014 19 N CA 1.784 54.860 53.050 0.044 0.000 0.735 19 N CB -1.603 36.900 38.487 0.027 0.000 0.924 19 N HN 3.496 nan 8.380 nan 0.000 0.540 20 G N -1.779 107.050 108.800 0.047 0.000 2.481 20 G HA2 0.142 4.102 3.960 0.000 0.000 0.230 20 G HA3 0.142 4.102 3.960 0.000 0.000 0.230 20 G C 0.994 175.817 174.900 -0.128 0.000 1.210 20 G CA 1.314 46.397 45.100 -0.029 0.000 0.936 20 G HN 2.275 nan 8.290 nan 0.000 0.583 21 T N -0.963 113.448 114.554 -0.238 0.000 3.206 21 T HA 0.421 4.771 4.350 0.000 0.000 0.253 21 T C 1.319 175.996 174.700 -0.038 0.000 1.042 21 T CA 1.297 63.273 62.100 -0.206 0.000 0.931 21 T CB 0.474 69.148 68.868 -0.324 0.000 1.029 21 T HN 0.650 nan 8.240 nan 0.000 0.564 22 E N 1.454 121.646 120.200 -0.013 0.000 1.999 22 E HA 0.028 4.378 4.350 0.000 0.000 0.194 22 E C 0.931 177.543 176.600 0.021 0.000 0.995 22 E CA 0.360 56.762 56.400 0.002 0.000 0.825 22 E CB 0.238 29.941 29.700 0.004 0.000 0.777 22 E HN 0.366 nan 8.360 nan 0.000 0.459 23 R N 0.359 120.882 120.500 0.038 0.000 2.297 23 R HA 0.332 4.672 4.340 0.000 0.000 0.308 23 R C -1.444 174.880 176.300 0.040 0.000 1.029 23 R CA -0.266 55.854 56.100 0.034 0.000 0.929 23 R CB 1.429 31.750 30.300 0.035 0.000 1.046 23 R HN 0.038 nan 8.270 nan 0.000 0.461 24 V N 3.109 123.021 119.914 -0.003 0.000 2.610 24 V HA 0.405 4.525 4.120 0.000 0.000 0.298 24 V C -0.214 175.837 176.094 -0.073 0.000 1.067 24 V CA -0.808 61.436 62.300 -0.094 0.000 0.894 24 V CB 1.565 33.321 31.823 -0.112 0.000 1.015 24 V HN 0.898 nan 8.190 nan 0.000 0.432 25 R N 3.409 123.864 120.500 -0.075 0.000 2.346 25 R HA 0.847 5.187 4.340 0.000 0.000 0.311 25 R C -1.189 175.099 176.300 -0.021 0.000 0.983 25 R CA -0.491 55.606 56.100 -0.005 0.000 0.880 25 R CB 1.402 31.728 30.300 0.044 0.000 1.100 25 R HN 0.836 nan 8.270 nan 0.000 0.453 26 F N 2.789 122.687 119.950 -0.087 0.000 2.458 26 F HA 0.741 5.268 4.527 0.000 0.000 0.336 26 F C -1.181 174.639 175.800 0.034 0.000 1.114 26 F CA -1.637 56.334 58.000 -0.047 0.000 0.987 26 F CB 1.802 40.811 39.000 0.015 0.000 1.130 26 F HN 0.483 nan 8.300 nan 0.000 0.458 27 L N 6.359 127.191 121.223 -0.652 0.000 2.401 27 L HA 0.460 4.800 4.340 0.000 0.000 0.266 27 L C -1.695 174.895 176.870 -0.467 0.000 0.991 27 L CA -0.544 54.043 54.840 -0.421 0.000 0.818 27 L CB 1.912 43.803 42.059 -0.279 0.000 1.321 27 L HN 0.786 nan 8.230 nan 0.000 0.413 28 H N 4.281 123.215 119.070 -0.226 0.000 2.708 28 H HA 0.596 5.152 4.556 0.000 0.000 0.320 28 H C -1.011 174.404 175.328 0.146 0.000 0.991 28 H CA -0.848 55.224 56.048 0.041 0.000 1.243 28 H CB 0.843 30.694 29.762 0.148 0.000 1.446 28 H HN 0.593 nan 8.280 nan 0.000 0.502 29 R N 3.734 124.480 120.500 0.409 0.000 2.393 29 R HA 0.148 4.488 4.340 0.000 0.000 0.315 29 R C -1.308 175.111 176.300 0.198 0.000 0.952 29 R CA -0.872 55.359 56.100 0.219 0.000 0.842 29 R CB 1.462 31.822 30.300 0.101 0.000 1.163 29 R HN 0.581 nan 8.270 nan 0.000 0.450 30 D N 3.485 123.965 120.400 0.134 0.000 2.303 30 D HA 0.343 4.983 4.640 0.000 0.000 0.236 30 D C -0.996 175.365 176.300 0.101 0.000 1.068 30 D CA -0.569 53.500 54.000 0.116 0.000 0.830 30 D CB 0.894 41.747 40.800 0.089 0.000 1.109 30 D HN 0.264 nan 8.370 nan 0.000 0.496 31 I N 3.913 124.541 120.570 0.097 0.000 2.436 31 I HA 0.250 4.420 4.170 0.000 0.000 0.289 31 I C -1.090 175.111 176.117 0.140 0.000 1.010 31 I CA -1.043 60.317 61.300 0.101 0.000 1.098 31 I CB 1.600 39.633 38.000 0.055 0.000 1.266 31 I HN 0.304 nan 8.210 nan 0.000 0.434 32 Y N 7.694 128.020 120.300 0.043 0.000 2.417 32 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 32 Y C 0.878 176.811 175.900 0.055 0.000 0.961 32 Y CA -0.097 58.036 58.100 0.055 0.000 1.215 32 Y CB 0.085 38.580 38.460 0.059 0.000 1.120 32 Y HN 0.742 nan 8.280 nan 0.000 0.499 33 N N 2.964 121.437 118.700 -0.379 0.000 3.773 33 N HA -0.361 4.379 4.740 0.000 0.000 0.227 33 N C 0.779 176.214 175.510 -0.124 0.000 0.182 33 N CA 2.167 55.029 53.050 -0.314 0.000 3.385 33 N CB -0.880 37.376 38.487 -0.385 0.000 1.230 33 N HN 0.760 nan 8.380 nan 0.000 0.280 34 Q N 1.208 120.973 119.800 -0.058 0.000 2.043 34 Q HA 0.164 4.504 4.340 0.000 0.000 0.219 34 Q C -0.689 175.326 176.000 0.025 0.000 0.762 34 Q CA -0.000 55.793 55.803 -0.016 0.000 0.943 34 Q CB 1.225 29.949 28.738 -0.023 0.000 1.194 34 Q HN 0.459 nan 8.270 nan 0.000 0.447 35 E N 1.480 121.717 120.200 0.062 0.000 2.174 35 E HA 0.096 4.446 4.350 0.000 0.000 0.282 35 E C -0.959 175.702 176.600 0.102 0.000 0.992 35 E CA -0.326 56.126 56.400 0.087 0.000 0.803 35 E CB 1.113 30.886 29.700 0.120 0.000 1.090 35 E HN 0.149 nan 8.360 nan 0.000 0.396 36 E N 4.824 125.070 120.200 0.078 0.000 2.070 36 E HA -0.033 4.317 4.350 0.000 0.000 0.282 36 E C 0.112 176.760 176.600 0.081 0.000 1.104 36 E CA -0.303 56.144 56.400 0.079 0.000 0.876 36 E CB 0.575 30.313 29.700 0.063 0.000 1.055 36 E HN 0.657 nan 8.360 nan 0.000 0.401 37 D N 4.599 125.053 120.400 0.091 0.000 2.201 37 D HA -0.053 4.587 4.640 0.000 0.000 0.209 37 D C 0.428 176.768 176.300 0.066 0.000 0.961 37 D CA 0.074 54.118 54.000 0.074 0.000 0.861 37 D CB 0.192 41.032 40.800 0.068 0.000 0.997 37 D HN 0.343 nan 8.370 nan 0.000 0.486 38 L N 0.001 121.265 121.223 0.067 0.000 2.401 38 L HA 0.541 4.881 4.340 0.000 0.000 0.266 38 L C -1.098 175.830 176.870 0.097 0.000 0.991 38 L CA -0.778 54.106 54.840 0.074 0.000 0.818 38 L CB 2.193 44.261 42.059 0.016 0.000 1.321 38 L HN 0.035 nan 8.230 nan 0.000 0.413 39 R N 3.699 124.303 120.500 0.174 0.000 2.698 39 R HA 0.521 4.861 4.340 0.000 0.000 0.275 39 R C -2.248 174.201 176.300 0.249 0.000 1.001 39 R CA -0.631 55.576 56.100 0.179 0.000 0.896 39 R CB 1.685 32.043 30.300 0.097 0.000 1.218 39 R HN 0.605 nan 8.270 nan 0.000 0.462 40 F N 3.707 123.639 119.950 -0.030 0.000 2.499 40 F HA 0.358 4.885 4.527 -0.000 0.000 0.333 40 F C -1.250 174.444 175.800 -0.177 0.000 1.138 40 F CA -0.896 56.920 58.000 -0.306 0.000 0.945 40 F CB 1.535 40.041 39.000 -0.823 0.000 1.181 40 F HN 0.438 nan 8.300 nan 0.000 0.435 41 D N 3.937 124.076 120.400 -0.436 0.000 2.460 41 D HA 0.117 4.757 4.640 0.000 0.000 0.232 41 D C 1.217 177.286 176.300 -0.386 0.000 1.079 41 D CA 0.396 54.245 54.000 -0.252 0.000 0.864 41 D CB 1.653 42.354 40.800 -0.165 0.000 1.048 41 D HN 0.687 nan 8.370 nan 0.000 0.523 42 S N 2.994 118.642 115.700 -0.086 0.000 2.422 42 S HA -0.283 4.187 4.470 0.000 0.000 0.241 42 S C 0.851 175.384 174.600 -0.112 0.000 1.076 42 S CA 1.285 59.503 58.200 0.029 0.000 1.066 42 S CB -0.143 63.206 63.200 0.248 0.000 0.890 42 S HN 0.460 nan 8.310 nan 0.000 0.465 43 D N 0.574 120.914 120.400 -0.100 0.000 2.395 43 D HA 0.282 4.922 4.640 0.000 0.000 0.250 43 D C 0.657 176.880 176.300 -0.129 0.000 1.203 43 D CA 0.220 54.168 54.000 -0.086 0.000 0.872 43 D CB 0.556 41.328 40.800 -0.047 0.000 0.941 43 D HN 0.441 nan 8.370 nan 0.000 0.504 44 V N -1.447 118.336 119.914 -0.219 0.000 3.623 44 V HA 0.125 4.245 4.120 0.000 0.000 0.283 44 V C 1.669 177.596 176.094 -0.278 0.000 1.643 44 V CA 0.288 62.457 62.300 -0.219 0.000 1.121 44 V CB 0.873 32.565 31.823 -0.217 0.000 0.933 44 V HN 0.257 nan 8.190 nan 0.000 0.420 45 G N 2.065 110.641 108.800 -0.372 0.000 2.238 45 G HA2 -0.298 3.662 3.960 0.000 0.000 0.270 45 G HA3 -0.298 3.662 3.960 0.000 0.000 0.270 45 G C 0.163 174.856 174.900 -0.345 0.000 0.977 45 G CA 1.309 46.219 45.100 -0.316 0.000 0.639 45 G HN 0.819 nan 8.290 nan 0.000 0.544 46 E N -1.506 118.405 120.200 -0.481 0.000 2.390 46 E HA 0.551 4.901 4.350 0.000 0.000 0.280 46 E C -0.800 175.656 176.600 -0.239 0.000 0.992 46 E CA -1.405 54.859 56.400 -0.226 0.000 0.790 46 E CB 0.741 30.439 29.700 -0.003 0.000 1.248 46 E HN 0.145 nan 8.360 nan 0.000 0.447 47 Y N 0.102 120.485 120.300 0.139 0.000 2.550 47 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 47 Y C 1.168 177.107 175.900 0.065 0.000 1.245 47 Y CA 1.034 59.219 58.100 0.142 0.000 1.462 47 Y CB 0.464 39.073 38.460 0.249 0.000 1.340 47 Y HN 0.761 nan 8.280 nan 0.000 0.604 48 R N 0.725 121.362 120.500 0.228 0.000 2.750 48 R HA 0.808 5.148 4.340 0.000 0.000 0.281 48 R C -1.018 175.361 176.300 0.133 0.000 0.972 48 R CA -0.623 55.555 56.100 0.129 0.000 0.912 48 R CB 0.845 31.177 30.300 0.054 0.000 1.187 48 R HN 0.959 nan 8.270 nan 0.000 0.464 49 A N 2.088 124.967 122.820 0.098 0.000 2.807 49 A HA 0.461 4.781 4.320 0.000 0.000 0.307 49 A C 1.269 178.889 177.584 0.060 0.000 1.532 49 A CA -0.191 51.893 52.037 0.078 0.000 1.215 49 A CB -0.426 18.611 19.000 0.062 0.000 1.127 49 A HN 1.006 nan 8.150 nan 0.000 0.543 50 V N 1.889 121.841 119.914 0.063 0.000 2.453 50 V HA -0.136 3.984 4.120 0.000 0.000 0.252 50 V C 1.492 177.612 176.094 0.044 0.000 1.068 50 V CA 2.247 64.578 62.300 0.051 0.000 1.070 50 V CB -1.503 30.354 31.823 0.055 0.000 0.664 50 V HN 0.984 nan 8.190 nan 0.000 0.461 51 T N -5.216 109.364 114.554 0.044 0.000 2.923 51 T HA 0.586 4.936 4.350 0.000 0.000 0.311 51 T C 0.670 175.387 174.700 0.028 0.000 1.183 51 T CA 0.109 62.230 62.100 0.036 0.000 1.020 51 T CB 2.023 70.916 68.868 0.041 0.000 1.165 51 T HN 0.217 nan 8.240 nan 0.000 0.482 52 E N 0.878 121.090 120.200 0.021 0.000 2.301 52 E HA -0.132 4.218 4.350 0.000 0.000 0.202 52 E C 1.671 178.271 176.600 -0.000 0.000 1.017 52 E CA 1.758 58.165 56.400 0.012 0.000 0.831 52 E CB -0.781 28.923 29.700 0.007 0.000 0.742 52 E HN 0.754 nan 8.360 nan 0.000 0.491 53 L N -0.325 120.896 121.223 -0.004 0.000 2.700 53 L HA 0.255 4.595 4.340 0.000 0.000 0.240 53 L C 2.079 178.932 176.870 -0.027 0.000 1.162 53 L CA 1.338 56.158 54.840 -0.034 0.000 0.874 53 L CB 0.057 42.087 42.059 -0.048 0.000 1.001 53 L HN 0.320 nan 8.230 nan 0.000 0.447 54 G N -2.048 106.754 108.800 0.004 0.000 2.958 54 G HA2 -0.024 3.936 3.960 0.000 0.000 0.225 54 G HA3 -0.024 3.936 3.960 0.000 0.000 0.225 54 G C 1.441 176.360 174.900 0.032 0.000 1.036 54 G CA 0.190 45.301 45.100 0.019 0.000 0.880 54 G HN 0.251 nan 8.290 nan 0.000 0.557 55 R N 1.251 121.768 120.500 0.029 0.000 2.159 55 R HA -0.165 4.175 4.340 0.000 0.000 0.249 55 R C -0.363 175.958 176.300 0.036 0.000 1.136 55 R CA 2.550 58.672 56.100 0.037 0.000 0.951 55 R CB -0.950 29.364 30.300 0.022 0.000 0.876 55 R HN 0.273 nan 8.270 nan 0.000 0.440 56 P HA -0.176 nan 4.420 nan 0.000 0.215 56 P C 0.371 177.679 177.300 0.012 0.000 1.163 56 P CA 1.883 64.977 63.100 -0.010 0.000 0.894 56 P CB -0.118 31.554 31.700 -0.047 0.000 0.791 57 D N -0.965 119.453 120.400 0.031 0.000 2.144 57 D HA -0.112 4.528 4.640 0.000 0.000 0.200 57 D C 1.892 178.313 176.300 0.200 0.000 0.978 57 D CA 1.413 55.476 54.000 0.104 0.000 0.833 57 D CB -0.505 40.360 40.800 0.108 0.000 0.961 57 D HN 0.086 nan 8.370 nan 0.000 0.470 58 A N 1.807 124.718 122.820 0.152 0.000 1.829 58 A HA -0.246 4.074 4.320 0.000 0.000 0.216 58 A C 2.069 179.784 177.584 0.217 0.000 1.207 58 A CA 1.767 53.932 52.037 0.213 0.000 0.622 58 A CB -0.927 18.178 19.000 0.175 0.000 0.846 58 A HN 0.159 nan 8.150 nan 0.000 0.447 59 E N -1.558 118.727 120.200 0.142 0.000 2.132 59 E HA -0.352 3.998 4.350 0.000 0.000 0.218 59 E C 1.848 178.511 176.600 0.105 0.000 1.058 59 E CA 2.217 58.683 56.400 0.110 0.000 0.882 59 E CB -0.600 29.141 29.700 0.069 0.000 0.774 59 E HN 0.704 nan 8.360 nan 0.000 0.467 60 Y N 0.067 120.319 120.300 -0.081 0.000 1.993 60 Y HA -0.320 4.230 4.550 0.000 0.000 0.267 60 Y C 2.005 177.798 175.900 -0.177 0.000 1.155 60 Y CA 2.160 60.113 58.100 -0.245 0.000 1.105 60 Y CB -0.961 37.191 38.460 -0.512 0.000 0.960 60 Y HN 0.142 nan 8.280 nan 0.000 0.486 61 W N 0.455 121.691 121.300 -0.108 0.000 2.338 61 W HA -0.218 4.442 4.660 0.000 0.000 0.304 61 W C 2.213 178.837 176.519 0.175 0.000 1.212 61 W CA 1.101 58.404 57.345 -0.070 0.000 1.264 61 W CB -0.733 28.836 29.460 0.181 0.000 1.142 61 W HN 0.091 nan 8.180 nan 0.000 0.512 62 N N -0.270 118.679 118.700 0.416 0.000 2.430 62 N HA -0.142 4.598 4.740 0.000 0.000 0.186 62 N C 1.410 177.026 175.510 0.177 0.000 1.032 62 N CA 1.395 54.630 53.050 0.308 0.000 0.893 62 N CB -0.529 38.102 38.487 0.240 0.000 0.957 62 N HN -0.054 nan 8.380 nan 0.000 0.442 63 S N -0.290 115.463 115.700 0.088 0.000 2.660 63 S HA 0.145 4.615 4.470 0.000 0.000 0.227 63 S C 1.162 175.767 174.600 0.008 0.000 0.948 63 S CA -0.193 58.022 58.200 0.025 0.000 0.948 63 S CB 0.018 63.203 63.200 -0.025 0.000 0.779 63 S HN 0.154 nan 8.310 nan 0.000 0.487 64 Q N 0.720 120.577 119.800 0.095 0.000 2.349 64 Q HA 0.224 4.564 4.340 0.000 0.000 0.209 64 Q C 0.679 176.781 176.000 0.170 0.000 0.920 64 Q CA 0.129 56.012 55.803 0.134 0.000 0.901 64 Q CB -0.121 28.796 28.738 0.299 0.000 1.021 64 Q HN 0.297 nan 8.270 nan 0.000 0.519 65 K N 1.147 121.657 120.400 0.183 0.000 2.748 65 K HA -0.260 4.060 4.320 0.000 0.000 0.235 65 K C 0.268 176.925 176.600 0.095 0.000 0.910 65 K CA 1.567 57.927 56.287 0.121 0.000 0.689 65 K CB -0.538 32.010 32.500 0.081 0.000 1.234 65 K HN 0.382 nan 8.250 nan 0.000 0.479 66 D N -2.157 118.323 120.400 0.133 0.000 2.434 66 D HA 0.075 4.715 4.640 0.000 0.000 0.288 66 D C 1.238 177.616 176.300 0.130 0.000 1.083 66 D CA -0.035 54.026 54.000 0.102 0.000 0.903 66 D CB 0.107 40.967 40.800 0.099 0.000 1.476 66 D HN 0.129 nan 8.370 nan 0.000 0.502 67 F N 0.709 120.695 119.950 0.060 0.000 2.219 67 F HA 0.127 4.654 4.527 0.000 0.000 0.294 67 F C 1.539 177.371 175.800 0.052 0.000 1.086 67 F CA 0.588 58.628 58.000 0.067 0.000 1.330 67 F CB -0.339 38.760 39.000 0.165 0.000 1.047 67 F HN -0.069 nan 8.300 nan 0.000 0.495 68 L N 1.695 122.864 121.223 -0.090 0.000 2.263 68 L HA -0.100 4.240 4.340 0.000 0.000 0.216 68 L C 2.563 179.349 176.870 -0.139 0.000 1.111 68 L CA 2.333 57.088 54.840 -0.142 0.000 0.773 68 L CB -1.636 40.499 42.059 0.127 0.000 0.906 68 L HN 0.486 nan 8.230 nan 0.000 0.439 69 E N -1.292 118.846 120.200 -0.103 0.000 2.060 69 E HA -0.198 4.152 4.350 0.000 0.000 0.189 69 E C 1.930 178.439 176.600 -0.153 0.000 0.974 69 E CA 0.913 57.264 56.400 -0.082 0.000 0.808 69 E CB -0.879 28.800 29.700 -0.035 0.000 0.768 69 E HN 0.623 nan 8.360 nan 0.000 0.453 70 D N -0.347 119.941 120.400 -0.187 0.000 2.311 70 D HA -0.200 4.440 4.640 0.000 0.000 0.212 70 D C 1.908 177.989 176.300 -0.365 0.000 0.972 70 D CA 0.769 54.639 54.000 -0.217 0.000 0.887 70 D CB 0.050 40.764 40.800 -0.144 0.000 0.915 70 D HN 0.105 nan 8.370 nan 0.000 0.497 71 R N -0.110 120.075 120.500 -0.525 0.000 2.100 71 R HA 0.007 4.347 4.340 0.000 0.000 0.220 71 R C 2.660 178.660 176.300 -0.501 0.000 1.091 71 R CA 1.228 56.890 56.100 -0.729 0.000 0.986 71 R CB -0.929 28.683 30.300 -1.145 0.000 0.888 71 R HN 0.214 nan 8.270 nan 0.000 0.444 72 R N 0.844 121.245 120.500 -0.165 0.000 2.120 72 R HA 0.060 4.400 4.340 0.000 0.000 0.234 72 R C 2.010 178.244 176.300 -0.110 0.000 1.123 72 R CA 1.674 57.794 56.100 0.035 0.000 0.975 72 R CB -1.239 29.090 30.300 0.048 0.000 0.866 72 R HN 0.328 nan 8.270 nan 0.000 0.446 73 A N 0.210 122.920 122.820 -0.184 0.000 2.238 73 A HA 0.511 4.831 4.320 0.000 0.000 0.208 73 A C 2.604 180.036 177.584 -0.252 0.000 1.177 73 A CA 0.928 52.863 52.037 -0.171 0.000 0.804 73 A CB -0.455 18.463 19.000 -0.136 0.000 0.823 73 A HN 0.820 nan 8.150 nan 0.000 0.482 74 A N 0.404 122.947 122.820 -0.462 0.000 1.940 74 A HA -0.079 4.241 4.320 0.000 0.000 0.219 74 A C 2.269 179.594 177.584 -0.431 0.000 1.176 74 A CA 2.026 53.658 52.037 -0.675 0.000 0.631 74 A CB -1.318 16.719 19.000 -1.604 0.000 0.814 74 A HN 1.144 nan 8.150 nan 0.000 0.446 75 V N -1.477 118.242 119.914 -0.325 0.000 2.363 75 V HA -0.337 3.783 4.120 0.000 0.000 0.254 75 V C 1.791 177.858 176.094 -0.045 0.000 1.074 75 V CA 2.749 64.988 62.300 -0.102 0.000 1.069 75 V CB -0.936 30.861 31.823 -0.043 0.000 0.659 75 V HN 0.449 nan 8.190 nan 0.000 0.455 76 D N 0.606 120.971 120.400 -0.058 0.000 2.355 76 D HA 0.005 4.645 4.640 0.000 0.000 0.233 76 D C 2.527 178.846 176.300 0.031 0.000 0.997 76 D CA 2.110 56.109 54.000 -0.001 0.000 0.920 76 D CB -0.737 40.056 40.800 -0.012 0.000 1.063 76 D HN 0.634 nan 8.370 nan 0.000 0.465 77 T N -0.924 113.617 114.554 -0.021 0.000 2.760 77 T HA -0.232 4.118 4.350 0.000 0.000 0.269 77 T C 1.706 176.437 174.700 0.051 0.000 1.047 77 T CA 1.370 63.464 62.100 -0.010 0.000 1.139 77 T CB -0.315 68.498 68.868 -0.093 0.000 0.855 77 T HN 0.171 nan 8.240 nan 0.000 0.471 78 Y N 0.360 120.588 120.300 -0.120 0.000 2.610 78 Y HA 0.229 4.779 4.550 0.000 0.000 0.234 78 Y C 2.616 178.589 175.900 0.122 0.000 1.050 78 Y CA -0.730 57.337 58.100 -0.054 0.000 1.381 78 Y CB -0.592 37.770 38.460 -0.164 0.000 1.187 78 Y HN 0.163 nan 8.280 nan 0.000 0.495 79 c N 2.303 120.893 118.600 -0.017 0.000 2.299 79 c HA -0.310 4.260 4.570 0.000 0.000 0.274 79 c C 2.728 177.016 174.090 0.330 0.000 1.152 79 c CA 2.149 58.485 56.329 0.013 0.000 1.787 79 c CB -1.488 41.005 42.510 -0.028 0.000 1.958 79 c HN 0.608 nan 8.230 nan 0.000 0.424 80 R N -0.545 120.135 120.500 0.301 0.000 2.096 80 R HA -0.214 4.126 4.340 0.000 0.000 0.240 80 R C 2.084 178.500 176.300 0.193 0.000 1.139 80 R CA 2.272 58.533 56.100 0.268 0.000 0.952 80 R CB -0.873 29.503 30.300 0.127 0.000 0.854 80 R HN 0.770 nan 8.270 nan 0.000 0.436 81 H N 0.845 119.970 119.070 0.092 0.000 2.289 81 H HA -0.140 4.417 4.556 0.000 0.000 0.294 81 H C 1.961 177.333 175.328 0.074 0.000 1.095 81 H CA 2.134 58.225 56.048 0.071 0.000 1.256 81 H CB -0.023 29.780 29.762 0.069 0.000 1.359 81 H HN 0.130 nan 8.280 nan 0.000 0.487 82 N N -0.613 118.235 118.700 0.246 0.000 2.188 82 N HA -0.178 4.562 4.740 0.000 0.000 0.184 82 N C 1.726 177.283 175.510 0.079 0.000 1.018 82 N CA 1.179 54.319 53.050 0.151 0.000 0.858 82 N CB -0.555 37.951 38.487 0.031 0.000 0.989 82 N HN 0.443 nan 8.380 nan 0.000 0.426 83 Y N 1.591 121.861 120.300 -0.050 0.000 2.207 83 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 83 Y C 2.233 177.997 175.900 -0.226 0.000 1.156 83 Y CA 1.643 59.589 58.100 -0.257 0.000 1.182 83 Y CB -0.724 37.372 38.460 -0.607 0.000 0.979 83 Y HN -0.009 nan 8.280 nan 0.000 0.521 84 G N -0.340 108.544 108.800 0.141 0.000 2.484 84 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 84 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 84 G C 1.763 176.641 174.900 -0.036 0.000 1.219 84 G CA 1.716 46.841 45.100 0.041 0.000 0.791 84 G HN 0.318 nan 8.290 nan 0.000 0.550 85 V N 1.221 121.098 119.914 -0.062 0.000 2.439 85 V HA -0.097 4.023 4.120 0.000 0.000 0.253 85 V C 2.618 178.705 176.094 -0.011 0.000 1.074 85 V CA 2.034 64.324 62.300 -0.016 0.000 1.076 85 V CB -0.601 31.242 31.823 0.032 0.000 0.664 85 V HN 0.518 nan 8.190 nan 0.000 0.461 86 G N -0.416 108.284 108.800 -0.168 0.000 3.324 86 G HA2 0.147 4.107 3.960 0.000 0.000 0.251 86 G HA3 0.147 4.107 3.960 0.000 0.000 0.251 86 G C 1.026 175.473 174.900 -0.755 0.000 1.072 86 G CA 0.534 45.335 45.100 -0.498 0.000 0.787 86 G HN 0.655 nan 8.290 nan 0.000 0.537 87 E N 0.678 120.582 120.200 -0.493 0.000 2.072 87 E HA -0.069 4.281 4.350 0.000 0.000 0.191 87 E C 2.293 178.696 176.600 -0.329 0.000 0.985 87 E CA 1.259 57.367 56.400 -0.487 0.000 0.801 87 E CB -0.447 29.046 29.700 -0.347 0.000 0.750 87 E HN 0.106 nan 8.360 nan 0.000 0.452 88 S N 0.819 116.414 115.700 -0.175 0.000 2.407 88 S HA -0.264 4.206 4.470 0.000 0.000 0.244 88 S C 1.590 176.214 174.600 0.041 0.000 1.077 88 S CA 2.202 60.408 58.200 0.010 0.000 1.159 88 S CB -0.583 62.735 63.200 0.196 0.000 1.045 88 S HN 0.634 nan 8.310 nan 0.000 0.438 89 F N 0.823 120.713 119.950 -0.099 0.000 2.704 89 F HA 0.373 4.900 4.527 -0.001 0.000 0.304 89 F C 1.959 177.685 175.800 -0.124 0.000 1.094 89 F CA 0.413 58.339 58.000 -0.123 0.000 1.275 89 F CB -1.264 37.634 39.000 -0.171 0.000 1.073 89 F HN 0.219 nan 8.300 nan 0.000 0.586 90 T N -1.568 112.671 114.554 -0.525 0.000 3.065 90 T HA 0.028 4.378 4.350 0.000 0.000 0.234 90 T C 1.823 176.500 174.700 -0.037 0.000 1.017 90 T CA 1.188 63.154 62.100 -0.223 0.000 1.292 90 T CB -1.030 67.656 68.868 -0.303 0.000 1.005 90 T HN 0.016 nan 8.240 nan 0.000 0.423 91 V N 2.206 122.025 119.914 -0.158 0.000 2.332 91 V HA -0.148 3.972 4.120 0.000 0.000 0.248 91 V C 2.697 178.791 176.094 0.001 0.000 1.055 91 V CA 2.042 64.294 62.300 -0.080 0.000 1.038 91 V CB -0.941 30.757 31.823 -0.207 0.000 0.651 91 V HN 0.593 nan 8.190 nan 0.000 0.450 92 Q N -0.197 119.581 119.800 -0.037 0.000 2.387 92 Q HA -0.003 4.337 4.340 0.000 0.000 0.211 92 Q C 0.956 176.986 176.000 0.050 0.000 0.952 92 Q CA -0.032 55.777 55.803 0.009 0.000 0.957 92 Q CB 0.010 28.742 28.738 -0.010 0.000 1.002 92 Q HN 0.462 nan 8.270 nan 0.000 0.502 93 R N 0.017 120.568 120.500 0.085 0.000 2.349 93 R HA 0.572 4.912 4.340 0.000 0.000 0.299 93 R C -1.045 175.382 176.300 0.212 0.000 1.027 93 R CA 0.163 56.323 56.100 0.100 0.000 0.958 93 R CB 0.785 31.086 30.300 0.001 0.000 1.047 93 R HN 0.001 nan 8.270 nan 0.000 0.468 94 R N 2.218 122.831 120.500 0.189 0.000 2.518 94 R HA 0.561 4.901 4.340 0.000 0.000 0.287 94 R C -1.475 174.950 176.300 0.209 0.000 1.135 94 R CA 0.012 56.263 56.100 0.252 0.000 0.967 94 R CB 0.628 31.043 30.300 0.191 0.000 1.212 94 R HN 0.650 nan 8.270 nan 0.000 0.422 95 V N 0.150 120.219 119.914 0.259 0.000 2.448 95 V HA 0.939 5.059 4.120 0.000 0.000 0.295 95 V C 0.324 176.466 176.094 0.081 0.000 1.025 95 V CA -0.431 61.973 62.300 0.173 0.000 0.859 95 V CB 1.278 33.233 31.823 0.220 0.000 0.988 95 V HN 1.266 nan 8.190 nan 0.000 0.431 96 E N 5.920 126.140 120.200 0.032 0.000 2.229 96 E HA 0.630 4.980 4.350 0.000 0.000 0.283 96 E C -2.633 173.948 176.600 -0.032 0.000 1.030 96 E CA -1.723 54.644 56.400 -0.056 0.000 0.836 96 E CB 0.446 30.138 29.700 -0.013 0.000 1.068 96 E HN 0.796 nan 8.360 nan 0.000 0.401 97 P HA 0.317 nan 4.420 nan 0.000 0.270 97 P C -0.155 177.143 177.300 -0.005 0.000 1.227 97 P CA 0.383 63.458 63.100 -0.041 0.000 0.788 97 P CB 0.628 32.166 31.700 -0.270 0.000 0.926 98 K N 0.899 121.324 120.400 0.040 0.000 3.163 98 K HA 0.353 4.673 4.320 0.000 0.000 0.186 98 K C -0.195 176.430 176.600 0.042 0.000 1.111 98 K CA -0.469 55.843 56.287 0.041 0.000 0.918 98 K CB -0.610 31.928 32.500 0.063 0.000 1.059 98 K HN 0.319 nan 8.250 nan 0.000 0.558 99 V N 2.316 122.234 119.914 0.007 0.000 2.644 99 V HA 0.291 4.411 4.120 0.000 0.000 0.305 99 V C 0.879 176.987 176.094 0.024 0.000 1.053 99 V CA 0.734 63.034 62.300 0.000 0.000 1.186 99 V CB 0.556 32.357 31.823 -0.038 0.000 0.895 99 V HN 0.853 nan 8.190 nan 0.000 0.490 100 T N 1.772 116.343 114.554 0.029 0.000 2.993 100 T HA 0.711 5.061 4.350 0.000 0.000 0.312 100 T C -1.001 173.675 174.700 -0.040 0.000 1.115 100 T CA -0.759 61.373 62.100 0.052 0.000 1.027 100 T CB 1.561 70.510 68.868 0.135 0.000 1.116 100 T HN 0.364 nan 8.240 nan 0.000 0.464 101 V N 3.136 123.023 119.914 -0.045 0.000 2.667 101 V HA 0.915 5.035 4.120 0.000 0.000 0.308 101 V C -0.761 175.264 176.094 -0.114 0.000 1.048 101 V CA -1.051 61.121 62.300 -0.213 0.000 0.928 101 V CB 0.808 32.574 31.823 -0.095 0.000 1.004 101 V HN 1.141 nan 8.190 nan 0.000 0.444 102 Y N 1.895 122.183 120.300 -0.021 0.000 2.741 102 Y HA 0.820 5.370 4.550 0.000 0.000 0.339 102 Y C -3.193 172.636 175.900 -0.119 0.000 1.226 102 Y CA -2.279 55.803 58.100 -0.030 0.000 1.072 102 Y CB 1.128 39.590 38.460 0.002 0.000 1.331 102 Y HN 0.452 nan 8.280 nan 0.000 0.453 114 L N 0.115 121.188 121.223 -0.250 0.000 2.611 114 L HA 1.050 5.390 4.340 0.000 0.000 0.263 114 L C 0.443 177.135 176.870 -0.297 0.000 0.969 114 L CA -0.417 54.283 54.840 -0.233 0.000 0.894 114 L CB 0.258 42.236 42.059 -0.134 0.000 1.229 114 L HN 2.287 nan 8.230 nan 0.000 0.416 115 L N 1.563 122.549 121.223 -0.394 0.000 2.399 115 L HA 0.998 5.338 4.340 0.000 0.000 0.265 115 L C 0.266 176.958 176.870 -0.296 0.000 1.089 115 L CA -1.002 53.578 54.840 -0.435 0.000 0.802 115 L CB 1.370 43.068 42.059 -0.602 0.000 1.180 115 L HN 0.983 nan 8.230 nan 0.000 0.454 116 V N 0.717 120.419 119.914 -0.353 0.000 2.577 116 V HA 0.496 4.616 4.120 0.000 0.000 0.303 116 V C -0.304 175.467 176.094 -0.539 0.000 1.042 116 V CA -0.915 61.154 62.300 -0.386 0.000 0.872 116 V CB 1.325 32.950 31.823 -0.331 0.000 0.998 116 V HN 1.140 nan 8.190 nan 0.000 0.423 117 c N 4.005 122.421 118.600 -0.306 0.000 2.303 117 c HA 0.743 5.313 4.570 0.000 0.000 0.326 117 c C 0.493 174.484 174.090 -0.164 0.000 1.285 117 c CA -0.062 56.126 56.329 -0.235 0.000 1.675 117 c CB 0.726 43.169 42.510 -0.112 0.000 2.289 117 c HN 0.891 nan 8.230 nan 0.000 0.512 118 S N 4.229 119.851 115.700 -0.130 0.000 2.640 118 S HA 0.566 5.036 4.470 0.000 0.000 0.320 118 S C -0.785 173.846 174.600 0.051 0.000 1.097 118 S CA -0.408 57.797 58.200 0.008 0.000 1.092 118 S CB 0.759 64.025 63.200 0.109 0.000 0.988 118 S HN 0.660 nan 8.310 nan 0.000 0.470 119 V N 6.547 126.503 119.914 0.069 0.000 2.348 119 V HA 0.485 4.605 4.120 0.000 0.000 0.270 119 V C -0.160 176.119 176.094 0.307 0.000 1.037 119 V CA -0.809 61.526 62.300 0.059 0.000 0.872 119 V CB 0.642 32.368 31.823 -0.161 0.000 1.002 119 V HN 0.723 nan 8.190 nan 0.000 0.464 120 N N 2.799 121.671 118.700 0.286 0.000 2.292 120 N HA 0.605 5.345 4.740 0.000 0.000 0.303 120 N C 0.500 176.232 175.510 0.371 0.000 1.140 120 N CA 0.106 53.356 53.050 0.334 0.000 0.788 120 N CB 1.881 40.481 38.487 0.189 0.000 1.361 120 N HN 0.962 nan 8.380 nan 0.000 0.489 121 G N 1.143 110.094 108.800 0.252 0.000 2.331 121 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 121 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 121 G C -0.640 174.432 174.900 0.287 0.000 0.879 121 G CA 0.526 45.738 45.100 0.186 0.000 1.287 121 G HN 0.603 nan 8.290 nan 0.000 0.383 122 F N -0.132 119.903 119.950 0.143 0.000 2.641 122 F HA 0.823 5.350 4.527 -0.000 0.000 0.308 122 F C -0.995 174.922 175.800 0.196 0.000 1.105 122 F CA -2.409 55.618 58.000 0.045 0.000 0.964 122 F CB 1.318 40.195 39.000 -0.205 0.000 1.294 122 F HN 0.257 nan 8.300 nan 0.000 0.442 123 Y N 2.264 122.703 120.300 0.231 0.000 2.513 123 Y HA 0.631 5.181 4.550 -0.000 0.000 0.340 123 Y C -2.865 173.227 175.900 0.319 0.000 1.055 123 Y CA -2.159 56.031 58.100 0.150 0.000 1.020 123 Y CB 3.051 41.615 38.460 0.175 0.000 1.301 123 Y HN 0.414 nan 8.280 nan 0.000 0.453 124 P HA 0.205 nan 4.420 nan 0.000 0.293 124 P C 0.370 177.203 177.300 -0.780 0.000 1.298 124 P CA 0.611 63.347 63.100 -0.606 0.000 0.757 124 P CB 0.727 32.221 31.700 -0.343 0.000 1.262 125 G N -0.960 107.196 108.800 -1.073 0.000 2.402 125 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 125 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 125 G C 0.723 175.427 174.900 -0.326 0.000 1.162 125 G CA 0.531 45.039 45.100 -0.986 0.000 0.777 125 G HN 0.601 nan 8.290 nan 0.000 0.539 126 S N 0.367 115.892 115.700 -0.292 0.000 2.563 126 S HA 0.294 4.764 4.470 0.000 0.000 0.294 126 S C -0.343 174.138 174.600 -0.197 0.000 1.279 126 S CA -0.026 58.052 58.200 -0.204 0.000 1.069 126 S CB 0.110 63.176 63.200 -0.223 0.000 0.828 126 S HN 0.257 nan 8.310 nan 0.000 0.497 127 I N 2.458 122.970 120.570 -0.096 0.000 2.741 127 I HA 0.432 4.602 4.170 0.000 0.000 0.288 127 I C -0.706 175.367 176.117 -0.073 0.000 1.482 127 I CA -0.105 61.149 61.300 -0.076 0.000 1.050 127 I CB 1.254 39.235 38.000 -0.032 0.000 1.388 127 I HN 0.823 nan 8.210 nan 0.000 0.428 128 E N 6.085 126.232 120.200 -0.088 0.000 2.166 128 E HA 0.725 5.075 4.350 0.000 0.000 0.275 128 E C -1.654 174.893 176.600 -0.090 0.000 0.941 128 E CA -0.524 55.826 56.400 -0.083 0.000 0.784 128 E CB 2.293 31.940 29.700 -0.088 0.000 1.115 128 E HN 0.401 nan 8.360 nan 0.000 0.399 129 V N 3.904 123.770 119.914 -0.081 0.000 2.525 129 V HA 0.695 4.815 4.120 0.000 0.000 0.299 129 V C -0.147 175.894 176.094 -0.087 0.000 1.034 129 V CA -0.648 61.606 62.300 -0.076 0.000 0.863 129 V CB 1.309 33.101 31.823 -0.052 0.000 0.999 129 V HN 0.863 nan 8.190 nan 0.000 0.423 130 R N 3.132 123.567 120.500 -0.107 0.000 2.817 130 R HA 0.577 4.917 4.340 0.000 0.000 0.268 130 R C -0.889 175.367 176.300 -0.072 0.000 1.027 130 R CA -0.782 55.206 56.100 -0.188 0.000 0.928 130 R CB 2.346 32.433 30.300 -0.356 0.000 1.228 130 R HN 0.814 nan 8.270 nan 0.000 0.469 131 W N -0.489 120.815 121.300 0.006 0.000 2.116 131 W HA 0.766 5.426 4.660 0.001 0.000 0.374 131 W C -0.508 176.027 176.519 0.026 0.000 1.445 131 W CA -0.371 56.989 57.345 0.025 0.000 1.582 131 W CB -0.040 29.444 29.460 0.040 0.000 1.263 131 W HN 0.511 nan 8.180 nan 0.000 0.683 143 V N -0.376 119.557 119.914 0.032 0.000 2.716 143 V HA 0.933 5.053 4.120 0.000 0.000 0.304 143 V C 0.338 176.449 176.094 0.028 0.000 1.053 143 V CA 0.024 62.342 62.300 0.030 0.000 0.984 143 V CB 2.028 33.863 31.823 0.019 0.000 1.021 143 V HN 0.405 nan 8.190 nan 0.000 0.467 144 S N 0.308 116.026 115.700 0.030 0.000 2.664 144 S HA 0.574 5.044 4.470 0.000 0.000 0.304 144 S C 1.199 175.818 174.600 0.032 0.000 1.099 144 S CA 0.318 58.537 58.200 0.032 0.000 1.003 144 S CB 1.623 64.844 63.200 0.035 0.000 1.092 144 S HN 1.275 nan 8.310 nan 0.000 0.525 145 T N 0.096 114.674 114.554 0.040 0.000 3.113 145 T HA 0.448 4.799 4.350 0.000 0.000 0.256 145 T C 1.159 175.886 174.700 0.044 0.000 1.131 145 T CA 0.544 62.668 62.100 0.040 0.000 1.074 145 T CB -0.943 67.955 68.868 0.049 0.000 0.944 145 T HN 1.510 nan 8.240 nan 0.000 0.516 146 G N 1.196 110.028 108.800 0.052 0.000 2.741 146 G HA2 -0.077 3.883 3.960 0.000 0.000 0.222 146 G HA3 -0.077 3.883 3.960 0.000 0.000 0.222 146 G C -0.781 174.172 174.900 0.089 0.000 1.364 146 G CA -0.427 44.708 45.100 0.057 0.000 0.866 146 G HN 0.633 nan 8.290 nan 0.000 0.555 147 L N 0.201 121.483 121.223 0.100 0.000 2.331 147 L HA 0.729 5.069 4.340 0.000 0.000 0.278 147 L C 0.454 177.370 176.870 0.077 0.000 1.106 147 L CA -0.226 54.709 54.840 0.160 0.000 0.824 147 L CB 0.836 43.023 42.059 0.213 0.000 1.142 147 L HN 0.479 nan 8.230 nan 0.000 0.443 148 I N 5.045 125.646 120.570 0.051 0.000 2.418 148 I HA 0.290 4.460 4.170 0.000 0.000 0.287 148 I C -0.616 175.318 176.117 -0.304 0.000 1.008 148 I CA -0.625 60.623 61.300 -0.088 0.000 1.104 148 I CB 1.603 39.585 38.000 -0.031 0.000 1.264 148 I HN 0.599 nan 8.210 nan 0.000 0.438 149 Q N 5.137 124.642 119.800 -0.492 0.000 2.372 149 Q HA 0.388 4.728 4.340 0.000 0.000 0.259 149 Q C -0.451 175.304 176.000 -0.408 0.000 0.993 149 Q CA -0.823 54.497 55.803 -0.804 0.000 0.854 149 Q CB 1.378 29.404 28.738 -1.187 0.000 1.231 149 Q HN 0.466 nan 8.270 nan 0.000 0.462 150 N N 2.754 121.280 118.700 -0.289 0.000 2.289 150 N HA -0.101 4.639 4.740 0.000 0.000 0.184 150 N C 1.251 176.690 175.510 -0.117 0.000 1.016 150 N CA 1.582 54.548 53.050 -0.140 0.000 0.872 150 N CB -0.088 38.359 38.487 -0.067 0.000 0.973 150 N HN 1.017 nan 8.380 nan 0.000 0.433 151 G N 0.692 109.394 108.800 -0.164 0.000 2.258 151 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 151 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 151 G C 0.259 175.190 174.900 0.051 0.000 1.006 151 G CA 0.390 45.430 45.100 -0.100 0.000 0.620 151 G HN 0.550 nan 8.290 nan 0.000 0.511 152 D N -0.395 120.069 120.400 0.107 0.000 2.413 152 D HA 0.175 4.815 4.640 0.000 0.000 0.237 152 D C 0.389 176.929 176.300 0.401 0.000 1.171 152 D CA -0.233 53.902 54.000 0.226 0.000 0.839 152 D CB -0.718 40.157 40.800 0.124 0.000 0.950 152 D HN 0.690 nan 8.370 nan 0.000 0.499 153 W N 0.602 121.936 121.300 0.058 0.000 5.043 153 W HA -0.184 4.476 4.660 -0.000 0.000 0.411 153 W C -0.199 176.469 176.519 0.249 0.000 1.609 153 W CA 0.771 58.204 57.345 0.147 0.000 0.894 153 W CB -2.617 26.819 29.460 -0.040 0.000 2.818 153 W HN 0.321 nan 8.180 nan 0.000 1.308 154 T N -1.961 112.836 114.554 0.404 0.000 3.393 154 T HA 0.637 4.987 4.350 0.000 0.000 0.359 154 T C -0.327 174.439 174.700 0.111 0.000 1.380 154 T CA -1.051 61.246 62.100 0.328 0.000 1.132 154 T CB 1.039 70.010 68.868 0.171 0.000 1.284 154 T HN -0.047 nan 8.240 nan 0.000 0.477 155 F N 1.750 121.404 119.950 -0.493 0.000 2.390 155 F HA 0.869 5.396 4.527 0.000 0.000 0.314 155 F C 0.676 176.007 175.800 -0.781 0.000 1.012 155 F CA -0.383 57.173 58.000 -0.740 0.000 1.122 155 F CB 0.560 38.927 39.000 -1.056 0.000 1.829 155 F HN 1.028 nan 8.300 nan 0.000 0.557 156 Q N -0.863 118.735 119.800 -0.338 0.000 2.964 156 Q HA 0.400 4.740 4.340 0.000 0.000 0.215 156 Q C -1.563 174.637 176.000 0.333 0.000 1.019 156 Q CA -0.819 55.156 55.803 0.287 0.000 0.990 156 Q CB 0.887 29.718 28.738 0.156 0.000 2.131 156 Q HN 0.686 nan 8.270 nan 0.000 0.522 157 T N -0.155 114.639 114.554 0.399 0.000 2.883 157 T HA 0.856 5.206 4.350 0.000 0.000 0.301 157 T C -1.702 173.082 174.700 0.141 0.000 1.158 157 T CA 0.091 62.327 62.100 0.227 0.000 1.007 157 T CB 1.722 70.727 68.868 0.228 0.000 1.186 157 T HN 1.444 nan 8.240 nan 0.000 0.499 158 L N 2.781 124.058 121.223 0.091 0.000 2.342 158 L HA 1.034 5.374 4.340 0.000 0.000 0.276 158 L C 0.090 176.977 176.870 0.028 0.000 0.997 158 L CA -0.722 54.150 54.840 0.053 0.000 0.838 158 L CB 0.202 42.297 42.059 0.061 0.000 1.224 158 L HN 1.210 nan 8.230 nan 0.000 0.416 159 V N 2.131 122.047 119.914 0.003 0.000 2.483 159 V HA 1.002 5.122 4.120 0.000 0.000 0.295 159 V C 0.251 176.330 176.094 -0.024 0.000 1.035 159 V CA -0.349 61.953 62.300 0.002 0.000 0.896 159 V CB 1.459 33.288 31.823 0.010 0.000 0.986 159 V HN 2.164 nan 8.190 nan 0.000 0.447 160 M N 3.732 123.324 119.600 -0.013 0.000 2.393 160 M HA 0.923 5.404 4.480 0.000 0.000 0.316 160 M C 0.070 176.354 176.300 -0.027 0.000 1.087 160 M CA 0.106 55.380 55.300 -0.042 0.000 0.937 160 M CB 0.309 32.884 32.600 -0.042 0.000 1.668 160 M HN 2.397 nan 8.290 nan 0.000 0.438 161 L N 0.860 122.044 121.223 -0.066 0.000 2.630 161 L HA 1.154 5.494 4.340 0.000 0.000 0.170 161 L C 0.640 177.445 176.870 -0.108 0.000 1.724 161 L CA 1.269 56.074 54.840 -0.058 0.000 3.098 161 L CB -1.018 41.007 42.059 -0.057 0.000 2.970 161 L HN 2.266 nan 8.230 nan 0.000 0.834 162 E N -2.790 117.311 120.200 -0.165 0.000 1.824 162 E HA 0.509 4.859 4.350 0.000 0.000 0.224 162 E C 0.374 176.862 176.600 -0.186 0.000 1.787 162 E CA 0.742 57.043 56.400 -0.165 0.000 1.066 162 E CB -1.179 28.465 29.700 -0.094 0.000 1.445 162 E HN 2.359 nan 8.360 nan 0.000 0.599 163 T N -1.390 113.098 114.554 -0.109 0.000 2.116 163 T HA 0.021 4.371 4.350 0.000 0.000 0.428 163 T C 1.937 176.635 174.700 -0.004 0.000 0.891 163 T CA 2.516 64.584 62.100 -0.055 0.000 1.133 163 T CB -1.539 67.318 68.868 -0.018 0.000 1.006 163 T HN 2.673 nan 8.240 nan 0.000 0.526 164 V N 0.111 120.055 119.914 0.050 0.000 0.688 164 V HA -0.156 3.964 4.120 0.000 0.000 0.092 164 V C -0.030 176.144 176.094 0.133 0.000 0.813 164 V CA 4.823 67.188 62.300 0.108 0.000 3.105 164 V CB -1.657 30.264 31.823 0.164 0.000 0.210 164 V HN 2.331 nan 8.190 nan 0.000 0.130 165 P HA 0.213 nan 4.420 nan 0.000 0.535 165 P C 0.307 177.916 177.300 0.515 0.000 0.679 165 P CA 1.632 64.947 63.100 0.358 0.000 2.509 165 P CB -0.329 31.515 31.700 0.240 0.000 1.141 166 R N -4.916 115.792 120.500 0.347 0.000 5.012 166 R HA 0.387 4.727 4.340 0.000 0.000 0.216 166 R C 1.222 177.581 176.300 0.098 0.000 0.893 166 R CA 0.826 57.054 56.100 0.213 0.000 0.559 166 R CB -1.243 29.108 30.300 0.085 0.000 2.117 166 R HN 1.164 nan 8.270 nan 0.000 0.351 167 S N -1.610 114.118 115.700 0.047 0.000 1.214 167 S HA -0.105 4.365 4.470 0.000 0.000 0.254 167 S C 0.988 175.588 174.600 0.000 0.000 0.559 167 S CA 1.775 59.987 58.200 0.021 0.000 0.970 167 S CB -1.943 61.272 63.200 0.024 0.000 0.767 167 S HN 0.992 nan 8.310 nan 0.000 0.489 168 G N 0.592 109.392 108.800 -0.001 0.000 2.633 168 G HA2 0.583 4.543 3.960 0.000 0.000 0.198 168 G HA3 0.583 4.543 3.960 0.000 0.000 0.198 168 G C 0.705 175.590 174.900 -0.026 0.000 1.198 168 G CA 1.697 46.787 45.100 -0.018 0.000 0.685 168 G HN 1.817 nan 8.290 nan 0.000 0.868 169 E N -0.101 120.084 120.200 -0.025 0.000 2.556 169 E HA 0.362 4.712 4.350 0.000 0.000 0.273 169 E C 0.142 176.708 176.600 -0.057 0.000 1.175 169 E CA 0.838 57.192 56.400 -0.077 0.000 1.066 169 E CB -0.145 29.485 29.700 -0.118 0.000 1.036 169 E HN 1.622 nan 8.360 nan 0.000 0.471 170 V N -1.994 117.832 119.914 -0.147 0.000 2.752 170 V HA 0.669 4.789 4.120 0.000 0.000 0.302 170 V C -1.331 174.708 176.094 -0.091 0.000 1.133 170 V CA -1.250 61.041 62.300 -0.016 0.000 0.919 170 V CB 0.893 32.717 31.823 0.001 0.000 1.026 170 V HN 0.734 nan 8.190 nan 0.000 0.429 171 Y N 1.860 122.290 120.300 0.217 0.000 2.361 171 Y HA 0.848 5.398 4.550 -0.000 0.000 0.332 171 Y C 0.831 176.836 175.900 0.175 0.000 1.101 171 Y CA -0.407 57.808 58.100 0.193 0.000 1.137 171 Y CB 2.385 40.964 38.460 0.199 0.000 1.207 171 Y HN 0.799 nan 8.280 nan 0.000 0.463 172 T N 2.037 116.752 114.554 0.268 0.000 2.912 172 T HA 0.303 4.653 4.350 0.000 0.000 0.299 172 T C -1.546 173.252 174.700 0.164 0.000 1.052 172 T CA -0.620 61.591 62.100 0.186 0.000 0.996 172 T CB 1.278 70.223 68.868 0.129 0.000 1.070 172 T HN 0.770 nan 8.240 nan 0.000 0.465 173 c N 3.545 122.208 118.600 0.104 0.000 2.281 173 c HA 0.821 5.391 4.570 0.000 0.000 0.323 173 c C 0.381 174.483 174.090 0.020 0.000 1.270 173 c CA -0.106 56.260 56.329 0.062 0.000 1.559 173 c CB -0.867 41.658 42.510 0.026 0.000 2.239 173 c HN 1.033 nan 8.230 nan 0.000 0.488 174 Q N 4.265 124.062 119.800 -0.005 0.000 2.331 174 Q HA 0.627 4.967 4.340 0.000 0.000 0.257 174 Q C -1.027 174.938 176.000 -0.059 0.000 0.957 174 Q CA -0.304 55.477 55.803 -0.036 0.000 0.923 174 Q CB 1.431 30.134 28.738 -0.059 0.000 1.212 174 Q HN 0.880 nan 8.270 nan 0.000 0.443 175 V N 2.198 122.075 119.914 -0.060 0.000 2.376 175 V HA 0.711 4.831 4.120 0.000 0.000 0.287 175 V C 0.063 176.116 176.094 -0.069 0.000 1.015 175 V CA -0.219 62.031 62.300 -0.084 0.000 0.834 175 V CB 1.144 32.900 31.823 -0.112 0.000 1.001 175 V HN 1.008 nan 8.190 nan 0.000 0.428 176 E N 3.900 124.061 120.200 -0.065 0.000 2.133 176 E HA 0.624 4.974 4.350 0.000 0.000 0.274 176 E C -0.944 175.647 176.600 -0.014 0.000 0.930 176 E CA -0.614 55.762 56.400 -0.040 0.000 0.770 176 E CB 1.673 31.340 29.700 -0.056 0.000 1.104 176 E HN 0.772 nan 8.360 nan 0.000 0.403 177 H N 3.392 122.401 119.070 -0.102 0.000 2.961 177 H HA 0.413 4.969 4.556 -0.000 0.000 0.371 177 H C -2.434 172.864 175.328 -0.049 0.000 1.190 177 H CA -2.004 53.987 56.048 -0.095 0.000 1.138 177 H CB 3.006 32.686 29.762 -0.136 0.000 1.816 177 H HN 0.354 nan 8.280 nan 0.000 0.551 178 P HA -0.044 nan 4.420 nan 0.000 0.247 178 P C 0.746 178.149 177.300 0.172 0.000 1.225 178 P CA 0.489 63.579 63.100 -0.016 0.000 0.768 178 P CB 0.093 31.710 31.700 -0.139 0.000 1.020 179 S N -0.910 115.049 115.700 0.432 0.000 2.478 179 S HA 0.085 4.555 4.470 0.000 0.000 0.222 179 S C 0.930 175.603 174.600 0.122 0.000 1.008 179 S CA 0.030 58.377 58.200 0.246 0.000 0.928 179 S CB -0.830 62.463 63.200 0.155 0.000 0.781 179 S HN 0.100 nan 8.310 nan 0.000 0.518 180 V N 0.280 120.261 119.914 0.111 0.000 2.540 180 V HA 0.647 4.767 4.120 0.000 0.000 0.302 180 V C 1.144 177.262 176.094 0.039 0.000 1.035 180 V CA -0.222 62.111 62.300 0.055 0.000 0.873 180 V CB 0.991 32.834 31.823 0.033 0.000 0.992 180 V HN 0.313 nan 8.190 nan 0.000 0.428 181 T N 1.100 115.669 114.554 0.026 0.000 2.777 181 T HA -0.038 4.312 4.350 0.000 0.000 0.266 181 T C 0.981 175.685 174.700 0.007 0.000 1.040 181 T CA 1.313 63.422 62.100 0.014 0.000 1.141 181 T CB -0.427 68.448 68.868 0.011 0.000 0.868 181 T HN 1.397 nan 8.240 nan 0.000 0.444 182 S N 3.134 118.838 115.700 0.007 0.000 2.442 182 S HA 0.565 5.036 4.470 0.000 0.000 0.297 182 S C -2.554 172.045 174.600 -0.001 0.000 1.131 182 S CA -1.689 56.511 58.200 0.001 0.000 1.092 182 S CB 1.194 64.395 63.200 0.002 0.000 0.998 182 S HN 0.301 nan 8.310 nan 0.000 0.478 183 P HA 0.109 nan 4.420 nan 0.000 0.270 183 P C -0.838 176.455 177.300 -0.013 0.000 1.221 183 P CA -0.303 62.788 63.100 -0.015 0.000 0.788 183 P CB 0.451 32.137 31.700 -0.024 0.000 0.904 184 L N 1.061 122.272 121.223 -0.020 0.000 2.341 184 L HA 0.526 4.866 4.340 0.000 0.000 0.278 184 L C 0.328 177.188 176.870 -0.016 0.000 1.005 184 L CA -0.420 54.409 54.840 -0.017 0.000 0.818 184 L CB 2.080 44.124 42.059 -0.025 0.000 1.259 184 L HN 0.516 nan 8.230 nan 0.000 0.418 185 T N 0.076 114.628 114.554 -0.002 0.000 2.993 185 T HA 0.742 5.092 4.350 0.000 0.000 0.312 185 T C -0.642 174.073 174.700 0.025 0.000 1.115 185 T CA -0.695 61.410 62.100 0.008 0.000 1.027 185 T CB 1.945 70.819 68.868 0.011 0.000 1.116 185 T HN 0.177 nan 8.240 nan 0.000 0.464 186 V N -0.132 119.805 119.914 0.038 0.000 3.046 186 V HA 1.048 5.168 4.120 0.000 0.000 0.316 186 V C 0.172 176.323 176.094 0.094 0.000 1.104 186 V CA -0.875 61.460 62.300 0.059 0.000 1.006 186 V CB 1.319 33.175 31.823 0.054 0.000 1.058 186 V HN 1.388 nan 8.190 nan 0.000 0.440 187 E N 0.118 120.390 120.200 0.120 0.000 2.393 187 E HA 0.589 4.939 4.350 0.000 0.000 0.273 187 E C -1.869 174.883 176.600 0.253 0.000 0.918 187 E CA -0.806 55.700 56.400 0.176 0.000 0.773 187 E CB 1.890 31.668 29.700 0.129 0.000 1.275 187 E HN 0.863 nan 8.360 nan 0.000 0.451 188 W N 1.756 123.120 121.300 0.107 0.000 2.308 188 W HA 0.593 5.253 4.660 -0.000 0.000 0.311 188 W C 0.463 177.039 176.519 0.095 0.000 1.088 188 W CA -0.214 57.190 57.345 0.098 0.000 1.309 188 W CB 0.212 29.738 29.460 0.110 0.000 1.229 188 W HN 1.107 nan 8.180 nan 0.000 0.427 189 R N 0.000 120.326 120.500 -0.290 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 55.864 56.100 -0.394 0.000 0.921 189 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535