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 1s5y_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGXXXXXX DATA SEQUENCE XXAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.848 176.094 -0.410 0.000 1.182 1 V CA 0.000 62.099 62.300 -0.336 0.000 1.235 1 V CB 0.000 31.498 31.823 -0.541 0.000 1.184 2 E N 1.555 121.493 120.200 -0.437 0.000 2.174 2 E HA 0.641 4.997 4.350 0.011 0.000 0.282 2 E C -1.551 174.827 176.600 -0.371 0.000 0.992 2 E CA -0.081 56.148 56.400 -0.286 0.000 0.803 2 E CB 1.143 30.750 29.700 -0.155 0.000 1.090 2 E HN 0.669 nan 8.360 nan 0.000 0.396 3 W N 2.693 124.008 121.300 0.024 0.000 2.666 3 W HA 0.403 5.069 4.660 0.010 0.000 0.334 3 W C 0.061 176.592 176.519 0.021 0.000 1.051 3 W CA -0.906 56.457 57.345 0.029 0.000 1.224 3 W CB 1.734 31.215 29.460 0.034 0.000 1.405 3 W HN 0.443 nan 8.180 nan 0.000 0.513 4 T N -2.072 112.664 114.554 0.304 0.000 2.927 4 T HA 0.202 4.559 4.350 0.011 0.000 0.281 4 T C 0.544 175.331 174.700 0.145 0.000 0.998 4 T CA -0.596 61.606 62.100 0.169 0.000 1.019 4 T CB 1.566 70.506 68.868 0.121 0.000 1.061 4 T HN 0.332 nan 8.240 nan 0.000 0.518 5 D N 0.187 120.639 120.400 0.088 0.000 2.144 5 D HA -0.075 4.571 4.640 0.011 0.000 0.199 5 D C 1.893 178.217 176.300 0.041 0.000 0.984 5 D CA 1.198 55.230 54.000 0.052 0.000 0.834 5 D CB -0.176 40.644 40.800 0.035 0.000 0.955 5 D HN 0.709 nan 8.370 nan 0.000 0.465 6 K N 1.350 121.782 120.400 0.052 0.000 2.032 6 K HA -0.159 4.167 4.320 0.011 0.000 0.209 6 K C 1.752 178.382 176.600 0.049 0.000 1.048 6 K CA 1.395 57.708 56.287 0.044 0.000 0.927 6 K CB -0.115 32.414 32.500 0.048 0.000 0.712 6 K HN 0.115 nan 8.250 nan 0.000 0.441 7 E N -0.199 120.057 120.200 0.094 0.000 2.106 7 E HA -0.147 4.209 4.350 0.011 0.000 0.192 7 E C 2.208 178.799 176.600 -0.015 0.000 0.984 7 E CA 1.070 57.538 56.400 0.113 0.000 0.806 7 E CB -0.056 29.829 29.700 0.309 0.000 0.750 7 E HN 0.273 nan 8.360 nan 0.000 0.458 8 R N 0.386 120.859 120.500 -0.046 0.000 2.096 8 R HA -0.092 4.255 4.340 0.011 0.000 0.235 8 R C 2.610 178.842 176.300 -0.113 0.000 1.127 8 R CA 1.292 57.300 56.100 -0.154 0.000 0.968 8 R CB -0.300 29.933 30.300 -0.111 0.000 0.861 8 R HN 0.010 nan 8.270 nan 0.000 0.440 9 S N 0.682 116.350 115.700 -0.053 0.000 2.348 9 S HA -0.090 4.387 4.470 0.011 0.000 0.221 9 S C 1.938 176.515 174.600 -0.039 0.000 1.033 9 S CA 1.039 59.214 58.200 -0.043 0.000 1.010 9 S CB -0.120 63.069 63.200 -0.018 0.000 0.891 9 S HN 0.198 nan 8.310 nan 0.000 0.442 10 I N 1.168 121.728 120.570 -0.018 0.000 2.163 10 I HA -0.199 3.977 4.170 0.011 0.000 0.243 10 I C 2.170 178.292 176.117 0.009 0.000 1.085 10 I CA 1.447 62.748 61.300 0.002 0.000 1.347 10 I CB -0.413 37.602 38.000 0.025 0.000 1.044 10 I HN 0.338 nan 8.210 nan 0.000 0.408 11 I N -0.141 120.414 120.570 -0.024 0.000 2.315 11 I HA -0.286 3.891 4.170 0.011 0.000 0.248 11 I C 2.765 178.886 176.117 0.006 0.000 1.117 11 I CA 1.344 62.633 61.300 -0.019 0.000 1.404 11 I CB -0.351 37.482 38.000 -0.278 0.000 1.071 11 I HN 0.212 nan 8.210 nan 0.000 0.419 12 S N 0.525 116.177 115.700 -0.080 0.000 2.368 12 S HA -0.252 4.225 4.470 0.011 0.000 0.224 12 S C 1.891 176.459 174.600 -0.053 0.000 1.029 12 S CA 1.940 60.096 58.200 -0.072 0.000 0.988 12 S CB -0.293 62.844 63.200 -0.105 0.000 0.838 12 S HN 0.473 nan 8.310 nan 0.000 0.462 13 D N 0.954 121.312 120.400 -0.069 0.000 2.097 13 D HA -0.077 4.569 4.640 0.011 0.000 0.195 13 D C 1.860 178.091 176.300 -0.115 0.000 0.989 13 D CA 1.489 55.413 54.000 -0.126 0.000 0.827 13 D CB -0.490 40.281 40.800 -0.049 0.000 0.966 13 D HN 0.539 nan 8.370 nan 0.000 0.456 14 I N -0.668 119.893 120.570 -0.014 0.000 2.142 14 I HA -0.256 3.921 4.170 0.011 0.000 0.240 14 I C 2.033 178.096 176.117 -0.090 0.000 1.078 14 I CA 0.882 62.156 61.300 -0.043 0.000 1.343 14 I CB -0.301 37.663 38.000 -0.060 0.000 1.046 14 I HN -0.035 nan 8.210 nan 0.000 0.405 15 F N 0.628 120.556 119.950 -0.038 0.000 2.502 15 F HA -0.143 4.389 4.527 0.008 0.000 0.298 15 F C 2.671 178.438 175.800 -0.056 0.000 1.111 15 F CA 1.216 59.228 58.000 0.020 0.000 1.445 15 F CB -0.274 38.750 39.000 0.040 0.000 1.081 15 F HN 0.131 nan 8.300 nan 0.000 0.558 16 S N -2.334 113.358 115.700 -0.015 0.000 2.524 16 S HA -0.028 4.448 4.470 0.011 0.000 0.216 16 S C 1.112 175.623 174.600 -0.148 0.000 0.987 16 S CA 0.443 58.566 58.200 -0.128 0.000 0.909 16 S CB -0.650 62.415 63.200 -0.224 0.000 0.781 16 S HN 0.535 nan 8.310 nan 0.000 0.521 17 H N -0.359 118.670 119.070 -0.068 0.000 2.755 17 H HA 0.452 5.014 4.556 0.010 0.000 0.273 17 H C 0.323 175.573 175.328 -0.130 0.000 1.055 17 H CA -0.484 55.510 56.048 -0.090 0.000 1.191 17 H CB 0.375 30.096 29.762 -0.068 0.000 1.536 17 H HN 0.329 nan 8.280 nan 0.000 0.529 18 M N 1.687 121.247 119.600 -0.067 0.000 2.242 18 M HA 0.031 4.517 4.480 0.011 0.000 0.344 18 M C -0.727 175.456 176.300 -0.195 0.000 1.140 18 M CA -0.114 55.106 55.300 -0.133 0.000 1.160 18 M CB 0.751 33.255 32.600 -0.159 0.000 1.491 18 M HN 0.006 nan 8.290 nan 0.000 0.459 19 D N 2.753 123.088 120.400 -0.108 0.000 2.472 19 D HA 0.171 4.817 4.640 0.011 0.000 0.234 19 D C 0.160 176.485 176.300 0.041 0.000 1.088 19 D CA -0.036 53.911 54.000 -0.088 0.000 0.882 19 D CB 0.145 40.914 40.800 -0.051 0.000 1.037 19 D HN 0.600 nan 8.370 nan 0.000 0.520 20 Y N 1.318 121.628 120.300 0.018 0.000 2.193 20 Y HA -0.209 4.348 4.550 0.011 0.000 0.285 20 Y C 1.550 177.428 175.900 -0.037 0.000 1.166 20 Y CA 0.450 58.550 58.100 -0.000 0.000 1.181 20 Y CB 0.229 38.714 38.460 0.041 0.000 0.976 20 Y HN 0.391 nan 8.280 nan 0.000 0.520 21 D N -0.262 120.219 120.400 0.134 0.000 2.312 21 D HA -0.125 4.521 4.640 0.011 0.000 0.211 21 D C 1.252 177.569 176.300 0.028 0.000 0.964 21 D CA 1.196 55.231 54.000 0.059 0.000 0.877 21 D CB -0.135 40.694 40.800 0.048 0.000 0.924 21 D HN 0.474 nan 8.370 nan 0.000 0.515 22 D N -0.152 120.264 120.400 0.026 0.000 2.468 22 D HA -0.034 4.613 4.640 0.011 0.000 0.243 22 D C 2.101 178.398 176.300 -0.004 0.000 0.994 22 D CA 0.088 54.088 54.000 0.000 0.000 0.932 22 D CB 0.260 41.052 40.800 -0.014 0.000 1.078 22 D HN -0.157 nan 8.370 nan 0.000 0.473 23 I N 1.149 121.724 120.570 0.009 0.000 2.226 23 I HA -0.051 4.125 4.170 0.011 0.000 0.245 23 I C 2.453 178.572 176.117 0.004 0.000 1.100 23 I CA 1.389 62.689 61.300 -0.001 0.000 1.374 23 I CB -1.641 36.365 38.000 0.010 0.000 1.057 23 I HN 0.149 nan 8.210 nan 0.000 0.413 24 G N 2.227 111.035 108.800 0.014 0.000 2.587 24 G HA2 -0.220 3.746 3.960 0.011 0.000 0.217 24 G HA3 -0.220 3.746 3.960 0.011 0.000 0.217 24 G C -0.434 174.453 174.900 -0.023 0.000 1.240 24 G CA 0.873 45.961 45.100 -0.020 0.000 0.794 24 G HN 0.275 nan 8.290 nan 0.000 0.580 25 P HA -0.051 nan 4.420 nan 0.000 0.216 25 P C 1.823 179.101 177.300 -0.036 0.000 1.153 25 P CA 1.598 64.679 63.100 -0.033 0.000 0.858 25 P CB -0.033 31.651 31.700 -0.028 0.000 0.789 26 K N -0.597 119.784 120.400 -0.031 0.000 2.026 26 K HA -0.097 4.230 4.320 0.011 0.000 0.208 26 K C 2.165 178.746 176.600 -0.031 0.000 1.048 26 K CA 1.578 57.844 56.287 -0.036 0.000 0.929 26 K CB -0.722 31.754 32.500 -0.039 0.000 0.713 26 K HN 0.031 nan 8.250 nan 0.000 0.439 27 A N 1.081 123.891 122.820 -0.017 0.000 1.972 27 A HA -0.152 4.175 4.320 0.011 0.000 0.219 27 A C 2.048 179.637 177.584 0.008 0.000 1.169 27 A CA 1.195 53.235 52.037 0.004 0.000 0.635 27 A CB -0.370 18.648 19.000 0.029 0.000 0.810 27 A HN 0.213 nan 8.150 nan 0.000 0.446 28 L N -0.327 120.892 121.223 -0.006 0.000 2.131 28 L HA -0.008 4.339 4.340 0.011 0.000 0.206 28 L C 2.552 179.379 176.870 -0.072 0.000 1.087 28 L CA 2.179 57.007 54.840 -0.021 0.000 0.767 28 L CB -0.509 41.533 42.059 -0.030 0.000 0.917 28 L HN 0.300 nan 8.230 nan 0.000 0.441 29 S N -0.306 115.347 115.700 -0.078 0.000 2.359 29 S HA -0.260 4.217 4.470 0.011 0.000 0.224 29 S C 2.071 176.624 174.600 -0.079 0.000 1.035 29 S CA 1.647 59.794 58.200 -0.088 0.000 1.018 29 S CB -0.467 62.690 63.200 -0.072 0.000 0.876 29 S HN 0.439 nan 8.310 nan 0.000 0.448 30 R N 0.330 120.793 120.500 -0.063 0.000 2.073 30 R HA -0.127 4.219 4.340 0.011 0.000 0.234 30 R C 2.674 178.926 176.300 -0.080 0.000 1.134 30 R CA 1.631 57.689 56.100 -0.070 0.000 0.952 30 R CB -0.826 29.445 30.300 -0.049 0.000 0.850 30 R HN 0.499 nan 8.270 nan 0.000 0.433 31 C N 0.464 119.747 119.300 -0.027 0.000 2.429 31 C HA -0.016 4.450 4.460 0.011 0.000 0.277 31 C C 2.416 177.378 174.990 -0.047 0.000 1.262 31 C CA 0.670 59.704 59.018 0.027 0.000 1.733 31 C CB -0.990 26.792 27.740 0.071 0.000 2.010 31 C HN 0.577 nan 8.230 nan 0.000 0.483 32 L N 0.030 121.209 121.223 -0.072 0.000 2.376 32 L HA 0.011 4.357 4.340 0.011 0.000 0.219 32 L C 2.231 179.034 176.870 -0.112 0.000 1.133 32 L CA 1.035 55.824 54.840 -0.084 0.000 0.816 32 L CB -0.416 41.590 42.059 -0.088 0.000 0.933 32 L HN 0.404 nan 8.230 nan 0.000 0.449 33 I N -1.488 119.003 120.570 -0.131 0.000 2.731 33 I HA -0.113 4.064 4.170 0.011 0.000 0.260 33 I C 2.175 178.166 176.117 -0.211 0.000 1.138 33 I CA 0.373 61.592 61.300 -0.136 0.000 1.461 33 I CB 0.294 38.227 38.000 -0.112 0.000 1.128 33 I HN -0.050 nan 8.210 nan 0.000 0.438 34 V N -0.278 119.441 119.914 -0.327 0.000 2.649 34 V HA -0.146 3.980 4.120 0.011 0.000 0.248 34 V C 0.211 175.771 176.094 -0.890 0.000 1.054 34 V CA 1.236 63.179 62.300 -0.595 0.000 1.073 34 V CB -0.435 30.930 31.823 -0.763 0.000 0.699 34 V HN 0.314 nan 8.190 nan 0.000 0.463 35 Y N -0.956 119.096 120.300 -0.414 0.000 2.562 35 Y HA 0.393 4.960 4.550 0.028 0.000 0.363 35 Y C -1.766 173.601 175.900 -0.889 0.000 0.991 35 Y CA -3.069 54.445 58.100 -0.977 0.000 1.121 35 Y CB 0.251 38.055 38.460 -1.093 0.000 1.159 35 Y HN 0.174 nan 8.280 nan 0.000 0.651 36 P HA -0.260 nan 4.420 nan 0.000 0.219 36 P C 1.205 178.535 177.300 0.050 0.000 1.151 36 P CA 2.328 65.390 63.100 -0.064 0.000 0.850 36 P CB -0.084 31.660 31.700 0.073 0.000 0.784 37 W N -0.792 120.564 121.300 0.093 0.000 2.611 37 W HA -0.037 4.619 4.660 -0.007 0.000 0.251 37 W C 1.518 178.080 176.519 0.071 0.000 1.265 37 W CA 1.263 58.644 57.345 0.060 0.000 1.295 37 W CB -2.279 27.211 29.460 0.051 0.000 1.129 37 W HN -0.053 nan 8.180 nan 0.000 0.630 38 T N -2.195 112.336 114.554 -0.038 0.000 3.023 38 T HA -0.098 4.258 4.350 0.011 0.000 0.266 38 T C 1.583 176.422 174.700 0.232 0.000 1.093 38 T CA 1.142 63.324 62.100 0.137 0.000 1.129 38 T CB -0.517 68.372 68.868 0.035 0.000 0.899 38 T HN 0.396 nan 8.240 nan 0.000 0.491 39 Q N 1.307 121.195 119.800 0.146 0.000 2.308 39 Q HA -0.155 4.191 4.340 0.011 0.000 0.209 39 Q C 2.347 178.415 176.000 0.113 0.000 0.985 39 Q CA 1.433 57.348 55.803 0.186 0.000 0.881 39 Q CB -0.337 28.459 28.738 0.096 0.000 0.917 39 Q HN 0.774 nan 8.270 nan 0.000 0.443 40 R N -0.358 120.109 120.500 -0.054 0.000 2.357 40 R HA -0.098 4.248 4.340 0.011 0.000 0.202 40 R C 0.690 176.768 176.300 -0.369 0.000 1.047 40 R CA 1.088 57.066 56.100 -0.204 0.000 1.034 40 R CB -0.054 30.089 30.300 -0.262 0.000 0.875 40 R HN 0.326 nan 8.270 nan 0.000 0.473 41 H N -0.445 118.538 119.070 -0.146 0.000 2.529 41 H HA 0.151 4.712 4.556 0.008 0.000 0.277 41 H C -0.557 174.214 175.328 -0.928 0.000 1.004 41 H CA 0.083 55.831 56.048 -0.500 0.000 1.167 41 H CB 0.310 29.695 29.762 -0.628 0.000 1.445 41 H HN 0.220 nan 8.280 nan 0.000 0.554 42 F N 0.076 120.040 119.950 0.024 0.000 2.566 42 F HA 0.182 4.714 4.527 0.007 0.000 0.352 42 F C 0.805 176.602 175.800 -0.005 0.000 1.534 42 F CA -0.448 57.554 58.000 0.003 0.000 1.097 42 F CB 0.582 39.580 39.000 -0.003 0.000 1.488 42 F HN -0.209 nan 8.300 nan 0.000 0.562 43 S N 1.263 116.999 115.700 0.061 0.000 3.077 43 S HA 0.396 4.873 4.470 0.011 0.000 0.244 43 S C 1.007 175.638 174.600 0.053 0.000 1.013 43 S CA 0.539 58.763 58.200 0.040 0.000 1.121 43 S CB -0.771 62.428 63.200 -0.002 0.000 0.847 43 S HN 0.897 nan 8.310 nan 0.000 0.514 54 I N 0.815 121.362 120.570 -0.037 0.000 3.081 54 I HA 0.132 4.309 4.170 0.011 0.000 0.274 54 I C 1.748 177.827 176.117 -0.063 0.000 1.178 54 I CA 0.768 62.036 61.300 -0.054 0.000 1.460 54 I CB 0.169 38.131 38.000 -0.063 0.000 1.137 54 I HN 0.328 nan 8.210 nan 0.000 0.443 55 I N 0.545 121.084 120.570 -0.052 0.000 2.928 55 I HA -0.055 4.122 4.170 0.011 0.000 0.266 55 I C 2.127 178.220 176.117 -0.040 0.000 1.234 55 I CA 1.035 62.305 61.300 -0.050 0.000 1.483 55 I CB -0.382 37.592 38.000 -0.044 0.000 1.097 55 I HN 0.204 nan 8.210 nan 0.000 0.455 56 G N 0.133 108.912 108.800 -0.034 0.000 2.939 56 G HA2 -0.058 3.908 3.960 0.011 0.000 0.216 56 G HA3 -0.058 3.908 3.960 0.011 0.000 0.216 56 G C 0.594 175.481 174.900 -0.022 0.000 1.125 56 G CA -0.264 44.821 45.100 -0.025 0.000 0.766 56 G HN 0.222 nan 8.290 nan 0.000 0.541 57 N N 1.639 120.322 118.700 -0.029 0.000 2.438 57 N HA 0.187 4.933 4.740 0.011 0.000 0.267 57 N C 1.542 177.039 175.510 -0.021 0.000 1.222 57 N CA 0.448 53.485 53.050 -0.023 0.000 0.930 57 N CB 1.463 39.931 38.487 -0.031 0.000 1.083 57 N HN 0.028 nan 8.380 nan 0.000 0.476 58 A N 4.837 127.655 122.820 -0.004 0.000 2.019 58 A HA -0.163 4.164 4.320 0.011 0.000 0.219 58 A C 1.767 179.360 177.584 0.014 0.000 1.164 58 A CA 1.027 53.066 52.037 0.004 0.000 0.644 58 A CB -0.181 18.827 19.000 0.012 0.000 0.805 58 A HN 0.809 nan 8.150 nan 0.000 0.449 59 N N -0.002 118.711 118.700 0.021 0.000 2.331 59 N HA -0.073 4.674 4.740 0.011 0.000 0.180 59 N C 1.651 177.180 175.510 0.032 0.000 1.019 59 N CA 1.368 54.449 53.050 0.052 0.000 0.881 59 N CB -0.219 38.315 38.487 0.079 0.000 0.972 59 N HN 0.320 nan 8.380 nan 0.000 0.435 60 V N 1.812 121.694 119.914 -0.053 0.000 2.283 60 V HA -0.110 4.016 4.120 0.011 0.000 0.243 60 V C 2.536 178.589 176.094 -0.069 0.000 1.039 60 V CA 1.623 63.822 62.300 -0.168 0.000 1.016 60 V CB -0.944 30.743 31.823 -0.227 0.000 0.650 60 V HN 0.228 nan 8.190 nan 0.000 0.449 61 A N 0.134 122.928 122.820 -0.044 0.000 1.948 61 A HA -0.234 4.092 4.320 0.011 0.000 0.220 61 A C 2.385 179.967 177.584 -0.004 0.000 1.177 61 A CA 2.438 54.461 52.037 -0.024 0.000 0.636 61 A CB -0.775 18.215 19.000 -0.017 0.000 0.815 61 A HN 0.600 nan 8.150 nan 0.000 0.449 62 A N -1.523 121.312 122.820 0.025 0.000 1.873 62 A HA -0.205 4.122 4.320 0.011 0.000 0.215 62 A C 2.166 179.790 177.584 0.067 0.000 1.186 62 A CA 1.678 53.742 52.037 0.046 0.000 0.616 62 A CB -0.901 18.142 19.000 0.073 0.000 0.823 62 A HN 0.760 nan 8.150 nan 0.000 0.442 63 H N -0.223 118.868 119.070 0.035 0.000 2.462 63 H HA -0.051 4.511 4.556 0.009 0.000 0.292 63 H C 2.158 177.509 175.328 0.038 0.000 1.049 63 H CA 1.403 57.502 56.048 0.085 0.000 1.334 63 H CB -0.288 29.600 29.762 0.210 0.000 1.404 63 H HN 0.415 nan 8.280 nan 0.000 0.544 64 G N 1.197 110.001 108.800 0.007 0.000 2.418 64 G HA2 -0.199 3.768 3.960 0.011 0.000 0.217 64 G HA3 -0.199 3.768 3.960 0.011 0.000 0.217 64 G C 1.933 176.750 174.900 -0.138 0.000 1.158 64 G CA 0.807 45.877 45.100 -0.050 0.000 0.771 64 G HN 0.396 nan 8.290 nan 0.000 0.545 65 I N 0.241 120.720 120.570 -0.151 0.000 2.202 65 I HA -0.129 4.047 4.170 0.011 0.000 0.242 65 I C 2.805 178.678 176.117 -0.406 0.000 1.091 65 I CA 1.118 62.253 61.300 -0.275 0.000 1.368 65 I CB -0.154 37.717 38.000 -0.214 0.000 1.058 65 I HN 0.108 nan 8.210 nan 0.000 0.410 66 K N 0.325 120.569 120.400 -0.260 0.000 2.103 66 K HA -0.163 4.164 4.320 0.011 0.000 0.207 66 K C 2.067 178.549 176.600 -0.196 0.000 1.048 66 K CA 1.280 57.456 56.287 -0.186 0.000 0.930 66 K CB -0.253 32.171 32.500 -0.126 0.000 0.716 66 K HN 0.163 nan 8.250 nan 0.000 0.444 67 V N 1.347 121.086 119.914 -0.292 0.000 2.295 67 V HA -0.235 3.891 4.120 0.011 0.000 0.246 67 V C 2.152 178.199 176.094 -0.078 0.000 1.049 67 V CA 1.413 63.608 62.300 -0.176 0.000 1.024 67 V CB -0.320 31.415 31.823 -0.147 0.000 0.648 67 V HN 0.221 nan 8.190 nan 0.000 0.447 68 L N -0.532 120.596 121.223 -0.159 0.000 2.083 68 L HA -0.143 4.203 4.340 0.011 0.000 0.209 68 L C 2.317 179.060 176.870 -0.212 0.000 1.083 68 L CA 1.893 56.626 54.840 -0.178 0.000 0.752 68 L CB -1.246 40.593 42.059 -0.366 0.000 0.899 68 L HN 0.463 nan 8.230 nan 0.000 0.433 69 H N -1.971 116.904 119.070 -0.326 0.000 2.389 69 H HA -0.079 4.483 4.556 0.011 0.000 0.299 69 H C 2.037 177.334 175.328 -0.052 0.000 1.081 69 H CA 0.579 56.501 56.048 -0.210 0.000 1.345 69 H CB 0.026 29.722 29.762 -0.111 0.000 1.393 69 H HN 0.440 nan 8.280 nan 0.000 0.520 70 G N 0.404 109.276 108.800 0.120 0.000 2.443 70 G HA2 -0.177 3.790 3.960 0.011 0.000 0.219 70 G HA3 -0.177 3.790 3.960 0.011 0.000 0.219 70 G C 1.597 176.643 174.900 0.243 0.000 1.131 70 G CA 0.363 45.559 45.100 0.160 0.000 0.775 70 G HN 0.223 nan 8.290 nan 0.000 0.547 71 L N 0.003 121.350 121.223 0.207 0.000 2.095 71 L HA 0.038 4.384 4.340 0.011 0.000 0.204 71 L C 2.495 179.444 176.870 0.132 0.000 1.080 71 L CA 1.022 56.026 54.840 0.273 0.000 0.759 71 L CB -0.275 42.036 42.059 0.420 0.000 0.914 71 L HN 0.111 nan 8.230 nan 0.000 0.439 72 D N 0.399 120.837 120.400 0.063 0.000 2.190 72 D HA -0.250 4.397 4.640 0.011 0.000 0.200 72 D C 2.275 178.540 176.300 -0.058 0.000 0.992 72 D CA 1.144 55.114 54.000 -0.049 0.000 0.854 72 D CB 0.024 40.925 40.800 0.168 0.000 0.936 72 D HN 0.037 nan 8.370 nan 0.000 0.462 73 R N -0.455 120.039 120.500 -0.009 0.000 2.120 73 R HA -0.077 4.269 4.340 0.011 0.000 0.234 73 R C 2.199 178.449 176.300 -0.084 0.000 1.123 73 R CA 1.505 57.562 56.100 -0.072 0.000 0.975 73 R CB -0.502 29.723 30.300 -0.124 0.000 0.866 73 R HN 0.274 nan 8.270 nan 0.000 0.446 74 G N -0.291 108.535 108.800 0.043 0.000 2.448 74 G HA2 -0.121 3.846 3.960 0.011 0.000 0.218 74 G HA3 -0.121 3.846 3.960 0.011 0.000 0.218 74 G C 1.347 176.333 174.900 0.144 0.000 1.135 74 G CA 0.359 45.562 45.100 0.171 0.000 0.784 74 G HN 0.199 nan 8.290 nan 0.000 0.543 75 V N 0.456 120.334 119.914 -0.061 0.000 2.594 75 V HA -0.118 4.008 4.120 0.011 0.000 0.253 75 V C 2.628 178.594 176.094 -0.214 0.000 1.069 75 V CA 1.906 64.007 62.300 -0.331 0.000 1.082 75 V CB -0.234 31.218 31.823 -0.619 0.000 0.680 75 V HN 0.367 nan 8.190 nan 0.000 0.469 76 K N 0.011 120.331 120.400 -0.135 0.000 2.243 76 K HA 0.070 4.396 4.320 0.011 0.000 0.201 76 K C 0.863 177.415 176.600 -0.080 0.000 1.051 76 K CA 0.565 56.789 56.287 -0.104 0.000 0.970 76 K CB 0.060 32.510 32.500 -0.083 0.000 0.755 76 K HN 0.386 nan 8.250 nan 0.000 0.465 77 N N 0.822 119.487 118.700 -0.059 0.000 2.535 77 N HA 0.159 4.905 4.740 0.011 0.000 0.294 77 N C 0.490 176.012 175.510 0.020 0.000 1.408 77 N CA 0.007 53.040 53.050 -0.029 0.000 0.927 77 N CB 0.608 39.069 38.487 -0.044 0.000 1.276 77 N HN 0.136 nan 8.380 nan 0.000 0.505 78 M N -0.279 119.311 119.600 -0.017 0.000 2.419 78 M HA -0.165 4.322 4.480 0.011 0.000 0.260 78 M C 0.466 176.900 176.300 0.223 0.000 1.073 78 M CA 1.504 56.812 55.300 0.013 0.000 1.056 78 M CB -0.028 32.351 32.600 -0.368 0.000 1.394 78 M HN 0.072 nan 8.290 nan 0.000 0.444 79 D N -0.815 119.676 120.400 0.150 0.000 2.355 79 D HA 0.013 4.659 4.640 0.011 0.000 0.206 79 D C 0.441 176.817 176.300 0.126 0.000 1.010 79 D CA 0.629 54.739 54.000 0.184 0.000 0.875 79 D CB -0.058 40.817 40.800 0.125 0.000 0.966 79 D HN 0.273 nan 8.370 nan 0.000 0.512 80 N N 0.755 119.506 118.700 0.086 0.000 2.735 80 N HA 0.216 4.963 4.740 0.011 0.000 0.312 80 N C 0.824 176.364 175.510 0.051 0.000 1.843 80 N CA -0.041 53.041 53.050 0.052 0.000 0.945 80 N CB 0.134 38.632 38.487 0.018 0.000 1.299 80 N HN -0.056 nan 8.380 nan 0.000 0.489 81 I N -0.161 120.470 120.570 0.103 0.000 2.286 81 I HA -0.111 4.065 4.170 0.011 0.000 0.245 81 I C 2.207 178.408 176.117 0.140 0.000 1.104 81 I CA 0.777 62.160 61.300 0.138 0.000 1.397 81 I CB -0.063 38.054 38.000 0.196 0.000 1.072 81 I HN 0.385 nan 8.210 nan 0.000 0.417 82 A N 0.923 123.794 122.820 0.086 0.000 1.883 82 A HA -0.204 4.122 4.320 0.011 0.000 0.217 82 A C 2.538 180.152 177.584 0.050 0.000 1.186 82 A CA 2.023 54.098 52.037 0.063 0.000 0.624 82 A CB -0.882 18.134 19.000 0.027 0.000 0.822 82 A HN 0.422 nan 8.150 nan 0.000 0.444 83 A N -1.113 121.720 122.820 0.021 0.000 1.877 83 A HA -0.098 4.228 4.320 0.011 0.000 0.216 83 A C 2.275 179.835 177.584 -0.039 0.000 1.186 83 A CA 2.318 54.352 52.037 -0.005 0.000 0.620 83 A CB -1.476 17.516 19.000 -0.012 0.000 0.822 83 A HN 0.426 nan 8.150 nan 0.000 0.443 84 T N -1.327 113.175 114.554 -0.088 0.000 2.760 84 T HA -0.213 4.144 4.350 0.011 0.000 0.269 84 T C 1.366 175.840 174.700 -0.377 0.000 1.047 84 T CA 2.107 64.057 62.100 -0.250 0.000 1.139 84 T CB -0.424 68.226 68.868 -0.362 0.000 0.855 84 T HN 0.652 nan 8.240 nan 0.000 0.471 85 Y N -0.174 120.096 120.300 -0.050 0.000 2.442 85 Y HA 0.492 5.052 4.550 0.016 0.000 0.250 85 Y C 2.335 178.204 175.900 -0.050 0.000 1.113 85 Y CA -0.207 57.854 58.100 -0.065 0.000 1.273 85 Y CB -0.256 38.133 38.460 -0.119 0.000 1.138 85 Y HN 0.134 nan 8.280 nan 0.000 0.522 86 A N 1.282 124.145 122.820 0.072 0.000 1.929 86 A HA -0.347 3.979 4.320 0.011 0.000 0.221 86 A C 2.035 179.646 177.584 0.045 0.000 1.211 86 A CA 2.595 54.657 52.037 0.043 0.000 0.657 86 A CB -0.876 18.136 19.000 0.019 0.000 0.827 86 A HN 0.599 nan 8.150 nan 0.000 0.462 87 D N 0.008 120.429 120.400 0.035 0.000 2.078 87 D HA -0.171 4.476 4.640 0.011 0.000 0.193 87 D C 2.007 178.353 176.300 0.076 0.000 0.990 87 D CA 1.437 55.461 54.000 0.039 0.000 0.827 87 D CB -0.923 39.888 40.800 0.018 0.000 0.975 87 D HN 0.475 nan 8.370 nan 0.000 0.451 88 L N 0.773 122.063 121.223 0.113 0.000 2.189 88 L HA -0.183 4.164 4.340 0.011 0.000 0.214 88 L C 2.855 179.869 176.870 0.240 0.000 1.097 88 L CA 0.976 55.936 54.840 0.201 0.000 0.764 88 L CB -0.328 41.881 42.059 0.250 0.000 0.900 88 L HN 0.117 nan 8.230 nan 0.000 0.436 89 S N -0.992 114.785 115.700 0.128 0.000 2.355 89 S HA -0.198 4.278 4.470 0.011 0.000 0.222 89 S C 1.966 176.639 174.600 0.122 0.000 1.031 89 S CA 2.058 60.306 58.200 0.079 0.000 0.993 89 S CB -0.126 63.087 63.200 0.022 0.000 0.859 89 S HN 0.423 nan 8.310 nan 0.000 0.453 90 T N 2.817 117.421 114.554 0.084 0.000 2.788 90 T HA -0.059 4.297 4.350 0.011 0.000 0.268 90 T C 1.669 176.398 174.700 0.048 0.000 1.044 90 T CA 1.344 63.478 62.100 0.057 0.000 1.139 90 T CB -0.524 68.363 68.868 0.033 0.000 0.867 90 T HN 0.317 nan 8.240 nan 0.000 0.454 91 L N 0.982 122.243 121.223 0.063 0.000 1.971 91 L HA -0.167 4.179 4.340 0.011 0.000 0.215 91 L C 2.171 179.001 176.870 -0.067 0.000 1.072 91 L CA 2.075 56.907 54.840 -0.013 0.000 0.758 91 L CB -0.899 41.150 42.059 -0.017 0.000 0.889 91 L HN 0.315 nan 8.230 nan 0.000 0.433 92 H N -1.456 117.645 119.070 0.052 0.000 2.389 92 H HA -0.076 4.488 4.556 0.012 0.000 0.299 92 H C 2.410 177.752 175.328 0.023 0.000 1.081 92 H CA 1.465 57.554 56.048 0.069 0.000 1.345 92 H CB -0.331 29.594 29.762 0.273 0.000 1.393 92 H HN 0.503 nan 8.280 nan 0.000 0.520 93 S N 0.219 116.018 115.700 0.165 0.000 2.374 93 S HA -0.204 4.272 4.470 0.011 0.000 0.207 93 S C 2.221 176.815 174.600 -0.009 0.000 1.042 93 S CA 1.431 59.687 58.200 0.094 0.000 1.034 93 S CB -0.257 63.002 63.200 0.097 0.000 1.018 93 S HN 0.456 nan 8.310 nan 0.000 0.419 94 E N 0.842 121.029 120.200 -0.023 0.000 2.118 94 E HA -0.160 4.197 4.350 0.011 0.000 0.195 94 E C 2.047 178.523 176.600 -0.207 0.000 0.992 94 E CA 1.750 58.111 56.400 -0.066 0.000 0.804 94 E CB -0.197 29.487 29.700 -0.026 0.000 0.741 94 E HN 0.604 nan 8.360 nan 0.000 0.458 95 K N -0.994 119.263 120.400 -0.240 0.000 2.240 95 K HA 0.056 4.382 4.320 0.011 0.000 0.202 95 K C 1.703 178.025 176.600 -0.464 0.000 1.053 95 K CA 0.263 56.360 56.287 -0.317 0.000 0.973 95 K CB 0.129 32.529 32.500 -0.167 0.000 0.924 95 K HN 0.122 nan 8.250 nan 0.000 0.477 96 L N 1.186 122.210 121.223 -0.332 0.000 2.341 96 L HA 0.008 4.354 4.340 0.011 0.000 0.214 96 L C -0.111 176.692 176.870 -0.112 0.000 1.115 96 L CA 1.221 55.922 54.840 -0.233 0.000 0.820 96 L CB -1.177 40.738 42.059 -0.240 0.000 0.944 96 L HN 0.429 nan 8.230 nan 0.000 0.452 97 H N -1.208 117.867 119.070 0.008 0.000 2.904 97 H HA -0.085 4.477 4.556 0.009 0.000 0.333 97 H C -0.165 175.191 175.328 0.047 0.000 1.271 97 H CA 0.033 56.108 56.048 0.045 0.000 1.183 97 H CB -1.960 27.843 29.762 0.068 0.000 1.519 97 H HN -0.016 nan 8.280 nan 0.000 0.441 98 V N 1.181 121.090 119.914 -0.007 0.000 2.439 98 V HA 0.090 4.217 4.120 0.011 0.000 0.282 98 V C 1.068 177.091 176.094 -0.119 0.000 1.039 98 V CA -0.482 61.681 62.300 -0.227 0.000 0.913 98 V CB 2.119 33.720 31.823 -0.370 0.000 0.983 98 V HN 0.352 nan 8.190 nan 0.000 0.460 99 D N 7.248 127.588 120.400 -0.100 0.000 2.348 99 D HA 0.134 4.781 4.640 0.011 0.000 0.253 99 D C -1.261 174.943 176.300 -0.159 0.000 1.161 99 D CA -1.456 52.518 54.000 -0.043 0.000 0.876 99 D CB 2.165 42.986 40.800 0.035 0.000 1.160 99 D HN 0.291 nan 8.370 nan 0.000 0.459 100 P HA -0.197 nan 4.420 nan 0.000 0.217 100 P C 0.883 178.195 177.300 0.019 0.000 1.148 100 P CA 1.054 64.195 63.100 0.068 0.000 0.828 100 P CB 0.408 32.185 31.700 0.128 0.000 0.783 101 D N -0.417 119.977 120.400 -0.011 0.000 2.178 101 D HA -0.140 4.506 4.640 0.011 0.000 0.201 101 D C 1.799 178.074 176.300 -0.042 0.000 0.980 101 D CA 0.880 54.882 54.000 0.003 0.000 0.842 101 D CB -0.450 40.368 40.800 0.029 0.000 0.948 101 D HN 0.002 nan 8.370 nan 0.000 0.472 102 N N -0.507 118.109 118.700 -0.139 0.000 2.364 102 N HA -0.142 4.604 4.740 0.011 0.000 0.183 102 N C 1.250 176.633 175.510 -0.212 0.000 1.022 102 N CA 0.573 53.507 53.050 -0.194 0.000 0.883 102 N CB -0.167 38.161 38.487 -0.265 0.000 0.965 102 N HN 0.304 nan 8.380 nan 0.000 0.438 103 F N 1.545 121.465 119.950 -0.050 0.000 2.163 103 F HA 0.023 4.551 4.527 0.002 0.000 0.297 103 F C 2.363 178.116 175.800 -0.078 0.000 1.094 103 F CA 0.679 58.630 58.000 -0.082 0.000 1.290 103 F CB -0.395 38.532 39.000 -0.121 0.000 1.017 103 F HN -0.083 nan 8.300 nan 0.000 0.483 104 K N 1.093 121.558 120.400 0.108 0.000 2.148 104 K HA -0.104 4.222 4.320 0.011 0.000 0.204 104 K C 1.918 178.508 176.600 -0.017 0.000 1.050 104 K CA 1.116 57.422 56.287 0.033 0.000 0.942 104 K CB -0.460 32.050 32.500 0.017 0.000 0.724 104 K HN 0.314 nan 8.250 nan 0.000 0.446 105 L N 0.502 121.674 121.223 -0.085 0.000 2.109 105 L HA -0.151 4.195 4.340 0.011 0.000 0.207 105 L C 2.502 179.349 176.870 -0.038 0.000 1.086 105 L CA 0.364 55.079 54.840 -0.209 0.000 0.760 105 L CB -0.429 41.337 42.059 -0.488 0.000 0.910 105 L HN 0.118 nan 8.230 nan 0.000 0.437 106 L N -0.702 120.532 121.223 0.017 0.000 2.093 106 L HA -0.148 4.199 4.340 0.011 0.000 0.208 106 L C 2.693 179.618 176.870 0.091 0.000 1.085 106 L CA 1.583 56.471 54.840 0.080 0.000 0.755 106 L CB -0.519 41.607 42.059 0.111 0.000 0.904 106 L HN 0.089 nan 8.230 nan 0.000 0.435 107 S N -0.468 115.276 115.700 0.073 0.000 2.368 107 S HA -0.249 4.228 4.470 0.011 0.000 0.226 107 S C 1.707 176.369 174.600 0.102 0.000 1.044 107 S CA 1.870 60.108 58.200 0.063 0.000 1.062 107 S CB -0.439 62.775 63.200 0.022 0.000 0.931 107 S HN 0.612 nan 8.310 nan 0.000 0.440 108 D N 0.360 120.818 120.400 0.097 0.000 2.144 108 D HA -0.060 4.587 4.640 0.011 0.000 0.199 108 D C 2.154 178.536 176.300 0.137 0.000 0.984 108 D CA 1.071 55.147 54.000 0.127 0.000 0.834 108 D CB -0.701 40.176 40.800 0.130 0.000 0.955 108 D HN 0.438 nan 8.370 nan 0.000 0.465 109 C N 0.498 119.878 119.300 0.134 0.000 2.429 109 C HA -0.037 4.430 4.460 0.011 0.000 0.277 109 C C 2.859 177.901 174.990 0.086 0.000 1.262 109 C CA -0.080 59.001 59.018 0.104 0.000 1.733 109 C CB -0.906 26.894 27.740 0.101 0.000 2.010 109 C HN 0.338 nan 8.230 nan 0.000 0.483 110 I N 0.805 121.451 120.570 0.126 0.000 2.179 110 I HA -0.222 3.954 4.170 0.011 0.000 0.242 110 I C 2.553 178.782 176.117 0.186 0.000 1.088 110 I CA 1.781 63.178 61.300 0.161 0.000 1.357 110 I CB -0.854 37.293 38.000 0.245 0.000 1.051 110 I HN 0.347 nan 8.210 nan 0.000 0.409 111 T N 1.128 115.846 114.554 0.274 0.000 2.720 111 T HA -0.157 4.199 4.350 0.011 0.000 0.268 111 T C 1.911 176.587 174.700 -0.040 0.000 1.037 111 T CA 1.465 63.728 62.100 0.272 0.000 1.144 111 T CB -0.282 68.796 68.868 0.351 0.000 0.864 111 T HN 0.238 nan 8.240 nan 0.000 0.444 112 I N 0.575 121.141 120.570 -0.007 0.000 2.252 112 I HA -0.130 4.047 4.170 0.011 0.000 0.245 112 I C 2.409 178.437 176.117 -0.148 0.000 1.102 112 I CA 0.788 62.042 61.300 -0.077 0.000 1.385 112 I CB -0.253 37.740 38.000 -0.011 0.000 1.064 112 I HN 0.086 nan 8.210 nan 0.000 0.414 113 V N 0.477 120.324 119.914 -0.111 0.000 2.358 113 V HA -0.260 3.866 4.120 0.011 0.000 0.246 113 V C 2.328 178.294 176.094 -0.213 0.000 1.047 113 V CA 1.531 63.755 62.300 -0.127 0.000 1.035 113 V CB -0.449 31.330 31.823 -0.073 0.000 0.658 113 V HN 0.353 nan 8.190 nan 0.000 0.452 114 L N 0.889 121.936 121.223 -0.293 0.000 2.046 114 L HA -0.057 4.289 4.340 0.011 0.000 0.208 114 L C 2.472 178.966 176.870 -0.628 0.000 1.077 114 L CA 2.312 56.887 54.840 -0.442 0.000 0.747 114 L CB -0.915 40.796 42.059 -0.581 0.000 0.896 114 L HN 0.222 nan 8.230 nan 0.000 0.432 115 A N -0.510 121.774 122.820 -0.894 0.000 1.940 115 A HA -0.125 4.201 4.320 0.011 0.000 0.219 115 A C 2.336 179.680 177.584 -0.399 0.000 1.176 115 A CA 1.711 53.187 52.037 -0.935 0.000 0.631 115 A CB -1.085 17.465 19.000 -0.750 0.000 0.814 115 A HN 0.555 nan 8.150 nan 0.000 0.446 116 A N -1.277 121.368 122.820 -0.292 0.000 2.167 116 A HA 0.093 4.419 4.320 0.011 0.000 0.214 116 A C 1.925 179.406 177.584 -0.171 0.000 1.151 116 A CA 1.853 53.776 52.037 -0.190 0.000 0.735 116 A CB -0.212 18.702 19.000 -0.143 0.000 0.802 116 A HN 0.435 nan 8.150 nan 0.000 0.467 117 K N -0.305 119.976 120.400 -0.198 0.000 2.121 117 K HA 0.232 4.559 4.320 0.011 0.000 0.203 117 K C 1.616 178.137 176.600 -0.131 0.000 1.041 117 K CA 1.243 57.439 56.287 -0.152 0.000 0.969 117 K CB -0.262 32.144 32.500 -0.156 0.000 0.799 117 K HN 0.362 nan 8.250 nan 0.000 0.456 118 M N 0.297 119.813 119.600 -0.140 0.000 2.595 118 M HA 0.154 4.641 4.480 0.011 0.000 0.248 118 M C 1.213 177.487 176.300 -0.043 0.000 1.119 118 M CA 0.554 55.818 55.300 -0.060 0.000 1.079 118 M CB -0.255 32.357 32.600 0.020 0.000 1.472 118 M HN 0.387 nan 8.290 nan 0.000 0.501 119 G N 1.283 110.016 108.800 -0.112 0.000 2.698 119 G HA2 -0.353 3.613 3.960 0.011 0.000 0.337 119 G HA3 -0.353 3.613 3.960 0.011 0.000 0.337 119 G C 0.489 175.318 174.900 -0.118 0.000 1.286 119 G CA 0.826 45.811 45.100 -0.193 0.000 1.000 119 G HN 0.553 nan 8.290 nan 0.000 0.547 120 H N 1.311 120.407 119.070 0.044 0.000 2.561 120 H HA 0.218 4.780 4.556 0.011 0.000 0.278 120 H C 2.637 178.001 175.328 0.060 0.000 1.014 120 H CA 1.430 57.509 56.048 0.051 0.000 1.211 120 H CB -0.552 29.227 29.762 0.028 0.000 1.365 120 H HN 0.630 nan 8.280 nan 0.000 0.594 121 A N 0.322 123.231 122.820 0.148 0.000 2.132 121 A HA -0.036 4.290 4.320 0.011 0.000 0.213 121 A C 0.891 178.558 177.584 0.138 0.000 1.154 121 A CA -0.272 51.834 52.037 0.115 0.000 0.753 121 A CB -0.491 18.557 19.000 0.079 0.000 0.826 121 A HN 0.175 nan 8.150 nan 0.000 0.469 122 F N 3.321 123.268 119.950 -0.005 0.000 2.659 122 F HA 0.199 4.730 4.527 0.007 0.000 0.360 122 F C 1.307 177.122 175.800 0.025 0.000 1.218 122 F CA -0.203 57.790 58.000 -0.011 0.000 1.317 122 F CB -0.735 38.243 39.000 -0.038 0.000 1.697 122 F HN 0.182 nan 8.300 nan 0.000 0.637 123 T N -0.595 113.913 114.554 -0.076 0.000 2.748 123 T HA 0.332 4.688 4.350 0.011 0.000 0.304 123 T C 1.581 176.177 174.700 -0.173 0.000 1.041 123 T CA -0.231 61.829 62.100 -0.066 0.000 1.033 123 T CB 1.187 70.033 68.868 -0.036 0.000 0.995 123 T HN 0.406 nan 8.240 nan 0.000 0.536 124 A N -0.072 122.700 122.820 -0.080 0.000 1.940 124 A HA -0.100 4.226 4.320 0.011 0.000 0.219 124 A C 2.331 179.858 177.584 -0.095 0.000 1.176 124 A CA 1.941 53.933 52.037 -0.075 0.000 0.631 124 A CB -1.153 17.837 19.000 -0.016 0.000 0.814 124 A HN 1.025 nan 8.150 nan 0.000 0.446 125 E N -0.957 119.199 120.200 -0.074 0.000 2.106 125 E HA -0.133 4.223 4.350 0.011 0.000 0.192 125 E C 1.908 178.462 176.600 -0.076 0.000 0.984 125 E CA 1.500 57.872 56.400 -0.047 0.000 0.806 125 E CB -0.051 29.636 29.700 -0.022 0.000 0.750 125 E HN 0.609 nan 8.360 nan 0.000 0.458 126 T N 0.511 114.965 114.554 -0.166 0.000 2.777 126 T HA -0.176 4.180 4.350 0.011 0.000 0.266 126 T C 1.783 176.294 174.700 -0.314 0.000 1.040 126 T CA 1.147 63.115 62.100 -0.220 0.000 1.141 126 T CB -0.154 68.528 68.868 -0.310 0.000 0.868 126 T HN 0.229 nan 8.240 nan 0.000 0.444 127 Q N 0.530 120.005 119.800 -0.542 0.000 2.084 127 Q HA -0.105 4.241 4.340 0.011 0.000 0.202 127 Q C 2.586 178.588 176.000 0.003 0.000 0.978 127 Q CA 1.673 57.240 55.803 -0.393 0.000 0.844 127 Q CB -0.541 28.019 28.738 -0.297 0.000 0.898 127 Q HN 0.579 nan 8.270 nan 0.000 0.426 128 G N 0.297 109.093 108.800 -0.006 0.000 2.440 128 G HA2 -0.292 3.674 3.960 0.011 0.000 0.218 128 G HA3 -0.292 3.674 3.960 0.011 0.000 0.218 128 G C 1.411 176.392 174.900 0.134 0.000 1.154 128 G CA 1.062 46.201 45.100 0.065 0.000 0.767 128 G HN 0.507 nan 8.290 nan 0.000 0.552 129 A N 0.219 123.129 122.820 0.149 0.000 1.855 129 A HA 0.147 4.473 4.320 0.011 0.000 0.215 129 A C 2.217 180.000 177.584 0.331 0.000 1.191 129 A CA 1.426 53.605 52.037 0.237 0.000 0.613 129 A CB -0.614 18.494 19.000 0.181 0.000 0.829 129 A HN 0.378 nan 8.150 nan 0.000 0.442 130 F N 0.681 120.732 119.950 0.168 0.000 2.126 130 F HA -0.262 4.273 4.527 0.013 0.000 0.299 130 F C 2.665 178.662 175.800 0.329 0.000 1.096 130 F CA 2.187 60.350 58.000 0.271 0.000 1.255 130 F CB -0.079 39.087 39.000 0.276 0.000 0.997 130 F HN 0.303 nan 8.300 nan 0.000 0.479 131 Q N 0.064 119.995 119.800 0.218 0.000 2.079 131 Q HA -0.245 4.101 4.340 0.011 0.000 0.200 131 Q C 2.255 178.303 176.000 0.079 0.000 0.974 131 Q CA 1.630 57.493 55.803 0.099 0.000 0.840 131 Q CB -0.335 28.491 28.738 0.146 0.000 0.898 131 Q HN 0.419 nan 8.270 nan 0.000 0.430 132 K N 0.480 120.972 120.400 0.154 0.000 2.063 132 K HA -0.205 4.121 4.320 0.011 0.000 0.208 132 K C 1.914 178.666 176.600 0.252 0.000 1.048 132 K CA 1.218 57.597 56.287 0.154 0.000 0.928 132 K CB -0.187 32.422 32.500 0.182 0.000 0.713 132 K HN 0.108 nan 8.250 nan 0.000 0.442 133 F N 1.688 121.771 119.950 0.222 0.000 2.102 133 F HA -0.129 4.406 4.527 0.014 0.000 0.298 133 F C 1.710 177.517 175.800 0.010 0.000 1.105 133 F CA 1.303 59.444 58.000 0.234 0.000 1.239 133 F CB -0.265 38.791 39.000 0.094 0.000 0.991 133 F HN -0.046 nan 8.300 nan 0.000 0.474 134 L N -0.009 121.102 121.223 -0.188 0.000 2.083 134 L HA -0.208 4.138 4.340 0.011 0.000 0.209 134 L C 2.801 179.507 176.870 -0.274 0.000 1.083 134 L CA 1.049 55.682 54.840 -0.345 0.000 0.752 134 L CB -1.268 40.626 42.059 -0.275 0.000 0.899 134 L HN 0.300 nan 8.230 nan 0.000 0.433 135 A N 0.041 122.770 122.820 -0.151 0.000 1.851 135 A HA -0.184 4.143 4.320 0.011 0.000 0.216 135 A C 2.314 179.802 177.584 -0.161 0.000 1.195 135 A CA 2.098 54.063 52.037 -0.119 0.000 0.622 135 A CB -0.967 17.996 19.000 -0.062 0.000 0.831 135 A HN 0.180 nan 8.150 nan 0.000 0.444 136 V N -0.145 119.679 119.914 -0.149 0.000 2.332 136 V HA -0.247 3.879 4.120 0.011 0.000 0.248 136 V C 2.530 178.474 176.094 -0.250 0.000 1.055 136 V CA 2.044 64.257 62.300 -0.145 0.000 1.038 136 V CB -0.919 30.884 31.823 -0.033 0.000 0.651 136 V HN 0.377 nan 8.190 nan 0.000 0.450 137 V N -0.550 119.108 119.914 -0.426 0.000 2.626 137 V HA -0.167 3.959 4.120 0.011 0.000 0.252 137 V C 2.320 178.063 176.094 -0.586 0.000 1.067 137 V CA 1.512 63.439 62.300 -0.621 0.000 1.081 137 V CB -0.298 31.009 31.823 -0.861 0.000 0.686 137 V HN 0.427 nan 8.190 nan 0.000 0.468 138 V N -0.141 119.523 119.914 -0.416 0.000 2.488 138 V HA -0.148 3.979 4.120 0.011 0.000 0.246 138 V C 2.488 178.409 176.094 -0.289 0.000 1.046 138 V CA 1.932 64.017 62.300 -0.357 0.000 1.053 138 V CB -0.195 31.518 31.823 -0.183 0.000 0.679 138 V HN 0.583 nan 8.190 nan 0.000 0.458 139 S N 0.946 116.518 115.700 -0.213 0.000 2.356 139 S HA -0.177 4.299 4.470 0.011 0.000 0.223 139 S C 2.282 176.785 174.600 -0.160 0.000 1.032 139 S CA 1.426 59.540 58.200 -0.144 0.000 1.005 139 S CB -0.583 62.550 63.200 -0.110 0.000 0.867 139 S HN 0.630 nan 8.310 nan 0.000 0.449 140 A N 1.560 124.263 122.820 -0.196 0.000 1.908 140 A HA -0.060 4.266 4.320 0.011 0.000 0.218 140 A C 2.166 179.625 177.584 -0.209 0.000 1.181 140 A CA 1.353 53.296 52.037 -0.157 0.000 0.627 140 A CB -0.825 18.100 19.000 -0.124 0.000 0.818 140 A HN 0.450 nan 8.150 nan 0.000 0.445 141 L N -1.090 119.888 121.223 -0.408 0.000 2.141 141 L HA -0.039 4.307 4.340 0.011 0.000 0.209 141 L C 2.062 178.707 176.870 -0.374 0.000 1.094 141 L CA 0.862 55.364 54.840 -0.563 0.000 0.763 141 L CB -0.270 41.089 42.059 -1.166 0.000 0.908 141 L HN 0.491 nan 8.230 nan 0.000 0.437 142 G N -0.850 107.815 108.800 -0.224 0.000 3.949 142 G HA2 0.095 4.061 3.960 0.011 0.000 0.295 142 G HA3 0.095 4.061 3.960 0.011 0.000 0.295 142 G C 0.882 175.786 174.900 0.006 0.000 1.286 142 G CA -0.225 44.888 45.100 0.022 0.000 1.171 142 G HN 0.136 nan 8.290 nan 0.000 0.586 143 K N -0.945 119.443 120.400 -0.021 0.000 2.462 143 K HA 0.183 4.510 4.320 0.011 0.000 0.201 143 K C 0.612 177.216 176.600 0.007 0.000 1.268 143 K CA -0.019 56.262 56.287 -0.010 0.000 0.933 143 K CB 0.326 32.809 32.500 -0.029 0.000 1.162 143 K HN 0.192 nan 8.250 nan 0.000 0.527 144 Q N 0.000 119.807 119.800 0.011 0.000 2.315 144 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 144 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 144 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481