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 1ozt_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 T N 1.583 116.171 114.554 0.058 0.000 2.899 2 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 2 T C 0.145 174.897 174.700 0.086 0.000 1.033 2 T CA 0.071 62.205 62.100 0.056 0.000 1.084 2 T CB 0.917 69.807 68.868 0.037 0.000 0.979 2 T HN 0.578 nan 8.240 nan 0.000 0.532 3 K N 0.137 120.586 120.400 0.081 0.000 2.482 3 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 3 K C -1.034 175.611 176.600 0.074 0.000 0.969 3 K CA -1.031 55.326 56.287 0.117 0.000 0.842 3 K CB 2.544 35.121 32.500 0.128 0.000 1.359 3 K HN 0.697 nan 8.250 nan 0.000 0.441 4 A N 0.615 123.496 122.820 0.101 0.000 2.609 4 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 4 A C -1.794 175.875 177.584 0.143 0.000 1.096 4 A CA -0.693 51.368 52.037 0.040 0.000 0.684 4 A CB 1.956 20.874 19.000 -0.136 0.000 1.282 4 A HN 0.407 nan 8.150 nan 0.000 0.412 5 V N -0.887 119.083 119.914 0.093 0.000 3.188 5 V HA 0.769 4.889 4.120 -0.000 0.000 0.305 5 V C -1.523 174.633 176.094 0.103 0.000 1.232 5 V CA -0.117 62.251 62.300 0.113 0.000 1.043 5 V CB 1.927 33.759 31.823 0.015 0.000 1.068 5 V HN 1.995 nan 8.190 nan 0.000 0.439 6 C N 3.963 123.325 119.300 0.104 0.000 2.811 6 C HA 0.769 5.228 4.460 -0.000 0.000 0.352 6 C C -1.116 173.893 174.990 0.031 0.000 1.098 6 C CA -0.294 58.770 59.018 0.077 0.000 1.295 6 C CB 0.749 28.587 27.740 0.163 0.000 1.758 6 C HN 0.870 nan 8.230 nan 0.000 0.488 7 V N 7.097 127.017 119.914 0.010 0.000 2.370 7 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 7 V C -0.327 175.767 176.094 -0.001 0.000 1.029 7 V CA -0.505 61.794 62.300 -0.002 0.000 0.870 7 V CB 1.333 33.151 31.823 -0.008 0.000 0.984 7 V HN 0.678 nan 8.190 nan 0.000 0.451 8 L N 5.778 127.001 121.223 0.000 0.000 2.289 8 L HA 0.629 4.969 4.340 -0.000 0.000 0.285 8 L C 0.070 176.930 176.870 -0.017 0.000 1.049 8 L CA 0.083 54.920 54.840 -0.004 0.000 0.804 8 L CB 1.020 43.086 42.059 0.012 0.000 1.195 8 L HN 0.675 nan 8.230 nan 0.000 0.428 9 K N 1.053 121.438 120.400 -0.025 0.000 2.536 9 K HA 0.814 5.134 4.320 -0.000 0.000 0.269 9 K C -0.374 176.204 176.600 -0.037 0.000 0.965 9 K CA -0.754 55.516 56.287 -0.028 0.000 0.860 9 K CB 2.975 35.462 32.500 -0.023 0.000 1.423 9 K HN 0.759 nan 8.250 nan 0.000 0.438 10 G N -0.270 108.509 108.800 -0.035 0.000 2.815 10 G HA2 0.158 4.118 3.960 -0.000 0.000 0.305 10 G HA3 0.158 4.118 3.960 -0.000 0.000 0.305 10 G C -0.751 174.132 174.900 -0.029 0.000 1.277 10 G CA -0.409 44.669 45.100 -0.038 0.000 0.795 10 G HN 0.513 nan 8.290 nan 0.000 0.528 11 D N -0.207 120.177 120.400 -0.027 0.000 2.333 11 D HA 0.147 4.787 4.640 -0.000 0.000 0.208 11 D C 1.509 177.798 176.300 -0.018 0.000 0.984 11 D CA 0.942 54.931 54.000 -0.019 0.000 0.873 11 D CB 0.605 41.395 40.800 -0.016 0.000 0.935 11 D HN 0.415 nan 8.370 nan 0.000 0.521 12 G N 1.217 110.004 108.800 -0.021 0.000 2.736 12 G HA2 0.288 4.247 3.960 -0.000 0.000 0.229 12 G HA3 0.288 4.247 3.960 -0.000 0.000 0.229 12 G C -1.590 173.296 174.900 -0.022 0.000 1.380 12 G CA -0.482 44.606 45.100 -0.019 0.000 1.040 12 G HN -0.080 nan 8.290 nan 0.000 0.568 13 P HA 0.141 nan 4.420 nan 0.000 0.255 13 P C 0.144 177.424 177.300 -0.034 0.000 1.248 13 P CA -0.037 63.048 63.100 -0.024 0.000 0.807 13 P CB 0.317 32.005 31.700 -0.020 0.000 1.150 14 V N 2.906 122.794 119.914 -0.044 0.000 2.521 14 V HA 0.095 4.215 4.120 -0.000 0.000 0.286 14 V C 0.512 176.578 176.094 -0.046 0.000 1.034 14 V CA 0.513 62.778 62.300 -0.059 0.000 1.045 14 V CB -0.171 31.602 31.823 -0.083 0.000 0.974 14 V HN 0.345 nan 8.190 nan 0.000 0.480 15 Q N 3.938 123.712 119.800 -0.042 0.000 2.472 15 Q HA 0.820 5.160 4.340 -0.000 0.000 0.281 15 Q C -0.558 175.425 176.000 -0.029 0.000 0.997 15 Q CA -0.784 55.000 55.803 -0.031 0.000 0.828 15 Q CB 2.531 31.254 28.738 -0.025 0.000 1.443 15 Q HN 0.793 nan 8.270 nan 0.000 0.390 16 G N 0.634 109.421 108.800 -0.021 0.000 2.488 16 G HA2 0.593 4.553 3.960 -0.000 0.000 0.301 16 G HA3 0.593 4.553 3.960 -0.000 0.000 0.301 16 G C -1.823 173.063 174.900 -0.022 0.000 1.339 16 G CA -0.817 44.268 45.100 -0.024 0.000 0.803 16 G HN 0.566 nan 8.290 nan 0.000 0.482 17 I N 0.702 121.248 120.570 -0.040 0.000 2.534 17 I HA 0.427 4.596 4.170 -0.000 0.000 0.288 17 I C -1.015 175.032 176.117 -0.118 0.000 1.077 17 I CA -0.781 60.483 61.300 -0.059 0.000 1.051 17 I CB 2.064 40.027 38.000 -0.061 0.000 1.234 17 I HN 0.174 nan 8.210 nan 0.000 0.425 18 I N 5.350 125.840 120.570 -0.134 0.000 2.569 18 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 18 I C -0.434 175.425 176.117 -0.429 0.000 1.028 18 I CA -0.672 60.456 61.300 -0.288 0.000 1.082 18 I CB 1.926 39.824 38.000 -0.170 0.000 1.264 18 I HN 0.550 nan 8.210 nan 0.000 0.429 19 N N 4.706 122.891 118.700 -0.858 0.000 2.335 19 N HA 0.636 5.376 4.740 -0.000 0.000 0.304 19 N C -1.424 173.510 175.510 -0.961 0.000 1.135 19 N CA -0.341 52.153 53.050 -0.927 0.000 0.817 19 N CB 2.646 40.129 38.487 -1.674 0.000 1.294 19 N HN 0.215 nan 8.380 nan 0.000 0.497 20 F N 0.164 119.898 119.950 -0.360 0.000 2.563 20 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 20 F C 0.279 176.141 175.800 0.103 0.000 1.076 20 F CA -0.732 57.228 58.000 -0.066 0.000 0.921 20 F CB 2.151 41.135 39.000 -0.026 0.000 1.209 20 F HN 0.337 nan 8.300 nan 0.000 0.462 21 E N 1.946 122.407 120.200 0.434 0.000 2.291 21 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 21 E C -1.850 174.900 176.600 0.250 0.000 0.896 21 E CA -0.631 55.980 56.400 0.350 0.000 0.774 21 E CB 1.939 31.905 29.700 0.443 0.000 1.227 21 E HN 0.742 nan 8.360 nan 0.000 0.413 22 Q N 4.924 124.829 119.800 0.176 0.000 2.490 22 Q HA 0.267 4.607 4.340 -0.000 0.000 0.255 22 Q C -0.164 175.892 176.000 0.095 0.000 0.997 22 Q CA -0.350 55.531 55.803 0.130 0.000 0.709 22 Q CB 0.938 29.744 28.738 0.114 0.000 1.255 22 Q HN 0.539 nan 8.270 nan 0.000 0.486 23 K N 1.517 121.966 120.400 0.082 0.000 2.283 23 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 23 K C -0.287 176.341 176.600 0.046 0.000 1.048 23 K CA 0.990 57.312 56.287 0.059 0.000 0.948 23 K CB 0.341 32.869 32.500 0.046 0.000 0.742 23 K HN 0.542 nan 8.250 nan 0.000 0.458 24 E N -0.405 119.823 120.200 0.047 0.000 2.272 24 E HA 0.072 4.422 4.350 -0.000 0.000 0.269 24 E C -0.084 176.538 176.600 0.036 0.000 0.877 24 E CA -0.273 56.148 56.400 0.036 0.000 0.755 24 E CB 1.991 31.709 29.700 0.029 0.000 1.192 24 E HN -0.139 nan 8.360 nan 0.000 0.422 25 S N 2.827 118.543 115.700 0.027 0.000 2.393 25 S HA -0.236 4.234 4.470 -0.000 0.000 0.234 25 S C 1.188 175.800 174.600 0.021 0.000 1.064 25 S CA 2.520 60.733 58.200 0.023 0.000 1.088 25 S CB -0.166 63.042 63.200 0.014 0.000 0.939 25 S HN 0.685 nan 8.310 nan 0.000 0.448 26 N N 0.413 119.124 118.700 0.018 0.000 2.234 26 N HA 0.262 5.002 4.740 -0.000 0.000 0.227 26 N C 0.380 175.905 175.510 0.025 0.000 1.151 26 N CA 0.321 53.380 53.050 0.014 0.000 0.865 26 N CB -0.219 38.270 38.487 0.004 0.000 1.066 26 N HN 0.381 nan 8.380 nan 0.000 0.515 27 G N 0.764 109.585 108.800 0.036 0.000 2.537 27 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 27 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 27 G C -2.781 172.155 174.900 0.061 0.000 1.310 27 G CA -1.264 43.862 45.100 0.043 0.000 1.027 27 G HN 0.076 nan 8.290 nan 0.000 0.505 28 P HA 0.375 nan 4.420 nan 0.000 0.274 28 P C -0.723 176.644 177.300 0.111 0.000 1.246 28 P CA -0.501 62.651 63.100 0.085 0.000 0.795 28 P CB 1.220 32.964 31.700 0.073 0.000 1.006 29 V N 1.761 121.761 119.914 0.142 0.000 2.417 29 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 29 V C 0.265 176.485 176.094 0.210 0.000 1.024 29 V CA -0.597 61.819 62.300 0.193 0.000 0.861 29 V CB 1.222 33.187 31.823 0.236 0.000 0.985 29 V HN 0.406 nan 8.190 nan 0.000 0.436 30 K N 3.249 123.795 120.400 0.243 0.000 2.201 30 K HA 0.650 4.970 4.320 -0.000 0.000 0.278 30 K C -0.700 176.106 176.600 0.344 0.000 1.027 30 K CA -0.396 56.052 56.287 0.269 0.000 0.909 30 K CB 2.029 34.677 32.500 0.247 0.000 1.062 30 K HN 0.547 nan 8.250 nan 0.000 0.465 31 V N 3.514 123.570 119.914 0.237 0.000 2.588 31 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 31 V C -1.838 174.338 176.094 0.137 0.000 1.042 31 V CA -0.426 61.849 62.300 -0.041 0.000 0.877 31 V CB 0.621 32.265 31.823 -0.299 0.000 0.996 31 V HN 0.955 nan 8.190 nan 0.000 0.425 32 W N 4.403 125.596 121.300 -0.178 0.000 3.074 32 W HA 1.006 5.666 4.660 -0.000 0.000 0.332 32 W C -0.330 176.126 176.519 -0.105 0.000 1.253 32 W CA -0.251 57.027 57.345 -0.112 0.000 1.180 32 W CB 0.775 30.194 29.460 -0.068 0.000 1.445 32 W HN 1.466 nan 8.180 nan 0.000 0.573 33 G N 0.708 109.482 108.800 -0.044 0.000 2.334 33 G HA2 0.530 4.490 3.960 -0.000 0.000 0.249 33 G HA3 0.530 4.490 3.960 -0.000 0.000 0.249 33 G C -0.968 173.909 174.900 -0.038 0.000 1.327 33 G CA -0.090 44.947 45.100 -0.106 0.000 0.979 33 G HN 1.927 nan 8.290 nan 0.000 0.471 34 S N -1.325 114.340 115.700 -0.057 0.000 2.570 34 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 34 S C -1.220 173.345 174.600 -0.058 0.000 1.149 34 S CA -0.739 57.429 58.200 -0.053 0.000 0.837 34 S CB 1.866 65.053 63.200 -0.022 0.000 1.124 34 S HN 1.155 nan 8.310 nan 0.000 0.465 35 I N 1.692 122.222 120.570 -0.067 0.000 2.545 35 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 35 I C -0.423 175.660 176.117 -0.057 0.000 1.040 35 I CA -0.757 60.506 61.300 -0.062 0.000 1.068 35 I CB 2.378 40.330 38.000 -0.079 0.000 1.251 35 I HN 0.916 nan 8.210 nan 0.000 0.424 36 K N 2.761 123.131 120.400 -0.049 0.000 2.395 36 K HA 0.840 5.160 4.320 -0.000 0.000 0.245 36 K C 0.452 177.022 176.600 -0.050 0.000 1.017 36 K CA -0.486 55.775 56.287 -0.043 0.000 0.852 36 K CB 2.026 34.509 32.500 -0.028 0.000 1.311 36 K HN 0.747 nan 8.250 nan 0.000 0.452 37 G N -0.079 108.696 108.800 -0.041 0.000 2.141 37 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 37 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 37 G C -0.587 174.277 174.900 -0.060 0.000 0.982 37 G CA 0.001 45.077 45.100 -0.041 0.000 0.662 37 G HN 0.275 nan 8.290 nan 0.000 0.527 38 L N 1.746 122.922 121.223 -0.078 0.000 2.379 38 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 38 L C 1.498 178.374 176.870 0.010 0.000 1.084 38 L CA -0.071 54.694 54.840 -0.127 0.000 0.802 38 L CB 1.116 43.044 42.059 -0.218 0.000 1.175 38 L HN 0.422 nan 8.230 nan 0.000 0.448 39 T N -0.736 113.886 114.554 0.113 0.000 2.913 39 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 39 T C 0.184 175.015 174.700 0.218 0.000 1.029 39 T CA -0.789 61.405 62.100 0.157 0.000 1.104 39 T CB 0.498 69.468 68.868 0.170 0.000 0.964 39 T HN 0.594 nan 8.240 nan 0.000 0.532 40 E N 1.078 121.343 120.200 0.107 0.000 2.502 40 E HA 0.388 4.738 4.350 -0.000 0.000 0.261 40 E C 0.697 177.326 176.600 0.047 0.000 0.974 40 E CA 0.677 57.121 56.400 0.074 0.000 0.936 40 E CB -0.572 29.149 29.700 0.036 0.000 0.926 40 E HN 1.154 nan 8.360 nan 0.000 0.459 41 G N 2.271 111.087 108.800 0.025 0.000 2.316 41 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.349 41 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.349 41 G C -1.545 173.285 174.900 -0.116 0.000 1.274 41 G CA -0.656 44.407 45.100 -0.062 0.000 1.018 41 G HN 0.485 nan 8.290 nan 0.000 0.486 42 L N 1.773 122.878 121.223 -0.197 0.000 2.349 42 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 42 L C 0.221 176.861 176.870 -0.384 0.000 1.115 42 L CA -0.184 54.551 54.840 -0.174 0.000 0.820 42 L CB 0.803 42.804 42.059 -0.096 0.000 1.135 42 L HN 0.608 nan 8.230 nan 0.000 0.445 43 H N 1.931 121.025 119.070 0.040 0.000 2.877 43 H HA 0.342 4.898 4.556 -0.000 0.000 0.347 43 H C 0.056 175.467 175.328 0.138 0.000 1.042 43 H CA -0.716 55.383 56.048 0.084 0.000 1.276 43 H CB 1.780 31.584 29.762 0.071 0.000 1.681 43 H HN 0.723 nan 8.280 nan 0.000 0.521 44 G N 1.586 110.559 108.800 0.288 0.000 2.414 44 G HA2 0.157 4.117 3.960 -0.000 0.000 0.236 44 G HA3 0.157 4.117 3.960 -0.000 0.000 0.236 44 G C -0.917 174.267 174.900 0.474 0.000 1.293 44 G CA 0.129 45.395 45.100 0.275 0.000 0.869 44 G HN 0.364 nan 8.290 nan 0.000 0.556 45 F N 2.736 122.798 119.950 0.186 0.000 2.716 45 F HA 0.566 5.093 4.527 -0.000 0.000 0.354 45 F C 0.181 176.075 175.800 0.156 0.000 1.168 45 F CA -1.150 56.955 58.000 0.176 0.000 1.045 45 F CB 1.061 40.125 39.000 0.107 0.000 1.311 45 F HN 0.475 nan 8.300 nan 0.000 0.477 46 R N 3.389 123.920 120.500 0.051 0.000 2.836 46 R HA 0.752 5.092 4.340 -0.000 0.000 0.269 46 R C -1.722 174.578 176.300 -0.001 0.000 1.010 46 R CA -1.368 54.709 56.100 -0.038 0.000 0.930 46 R CB 2.480 32.722 30.300 -0.096 0.000 1.218 46 R HN 0.241 nan 8.270 nan 0.000 0.473 47 V N 2.374 122.270 119.914 -0.030 0.000 2.394 47 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 47 V C 0.024 176.152 176.094 0.058 0.000 1.031 47 V CA -0.469 61.847 62.300 0.027 0.000 0.881 47 V CB 1.042 32.863 31.823 -0.004 0.000 0.982 47 V HN 0.596 nan 8.190 nan 0.000 0.451 48 H N 2.524 121.570 119.070 -0.039 0.000 2.525 48 H HA 0.254 4.810 4.556 -0.000 0.000 0.340 48 H C 0.806 176.051 175.328 -0.138 0.000 1.168 48 H CA -0.481 55.559 56.048 -0.012 0.000 1.247 48 H CB 2.290 32.062 29.762 0.017 0.000 1.568 48 H HN 0.746 nan 8.280 nan 0.000 0.536 49 E N 1.541 121.665 120.200 -0.127 0.000 2.097 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 49 E C -0.497 175.719 176.600 -0.640 0.000 1.000 49 E CA 1.219 57.330 56.400 -0.481 0.000 0.804 49 E CB 0.225 29.428 29.700 -0.828 0.000 0.740 49 E HN 0.243 nan 8.360 nan 0.000 0.454 50 F N -0.793 119.177 119.950 0.033 0.000 2.469 50 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 50 F C 0.939 176.718 175.800 -0.036 0.000 1.103 50 F CA -0.890 57.103 58.000 -0.012 0.000 0.979 50 F CB 1.790 40.795 39.000 0.009 0.000 1.137 50 F HN -0.152 nan 8.300 nan 0.000 0.463 51 G N 1.266 110.148 108.800 0.138 0.000 3.574 51 G HA2 0.080 4.040 3.960 -0.000 0.000 0.262 51 G HA3 0.080 4.040 3.960 -0.000 0.000 0.262 51 G C -0.717 174.215 174.900 0.052 0.000 1.231 51 G CA -0.130 44.995 45.100 0.042 0.000 1.608 51 G HN 0.501 nan 8.290 nan 0.000 0.628 52 D N 0.217 120.670 120.400 0.089 0.000 2.414 52 D HA 0.122 4.762 4.640 -0.000 0.000 0.232 52 D C 0.095 176.411 176.300 0.026 0.000 1.070 52 D CA -0.539 53.487 54.000 0.044 0.000 0.839 52 D CB 0.719 41.541 40.800 0.037 0.000 1.079 52 D HN 0.226 nan 8.370 nan 0.000 0.521 53 N N 2.536 121.237 118.700 0.002 0.000 2.235 53 N HA -0.057 4.683 4.740 -0.000 0.000 0.231 53 N C 1.108 176.611 175.510 -0.012 0.000 1.177 53 N CA 0.062 53.107 53.050 -0.008 0.000 0.874 53 N CB 0.548 39.026 38.487 -0.016 0.000 1.097 53 N HN 0.421 nan 8.380 nan 0.000 0.518 54 T N -2.203 112.343 114.554 -0.012 0.000 2.803 54 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 54 T C 1.107 175.799 174.700 -0.013 0.000 1.052 54 T CA 1.116 63.207 62.100 -0.016 0.000 1.136 54 T CB -0.093 68.762 68.868 -0.022 0.000 0.864 54 T HN 0.174 nan 8.240 nan 0.000 0.467 55 A N 0.671 123.485 122.820 -0.010 0.000 3.113 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.307 55 A C 1.098 178.676 177.584 -0.010 0.000 1.025 55 A CA -0.054 51.978 52.037 -0.008 0.000 1.012 55 A CB -0.671 18.326 19.000 -0.004 0.000 1.085 55 A HN 1.230 nan 8.150 nan 0.000 0.519 56 G N -0.683 108.107 108.800 -0.016 0.000 2.601 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 56 G C 0.951 175.831 174.900 -0.033 0.000 1.294 56 G CA -0.063 45.023 45.100 -0.024 0.000 0.912 56 G HN 0.924 nan 8.290 nan 0.000 0.574 57 c N 0.350 118.918 118.600 -0.053 0.000 2.472 57 c HA 0.142 4.711 4.570 -0.000 0.000 0.278 57 c C 3.056 177.102 174.090 -0.073 0.000 1.447 57 c CA 1.593 57.868 56.329 -0.089 0.000 1.773 57 c CB -1.663 40.763 42.510 -0.140 0.000 1.793 57 c HN 0.832 nan 8.230 nan 0.000 0.544 58 T N 1.571 116.107 114.554 -0.029 0.000 2.788 58 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 58 T C 1.876 176.600 174.700 0.041 0.000 1.044 58 T CA 2.004 64.108 62.100 0.008 0.000 1.139 58 T CB -0.293 68.584 68.868 0.016 0.000 0.867 58 T HN 0.702 nan 8.240 nan 0.000 0.454 59 S N 1.836 117.557 115.700 0.035 0.000 2.507 59 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 59 S C 2.353 177.041 174.600 0.147 0.000 0.988 59 S CA 0.538 58.779 58.200 0.068 0.000 0.944 59 S CB -0.421 62.797 63.200 0.029 0.000 0.762 59 S HN 0.565 nan 8.310 nan 0.000 0.526 60 A N 1.560 124.444 122.820 0.107 0.000 2.125 60 A HA 0.412 4.732 4.320 -0.000 0.000 0.219 60 A C 1.617 179.366 177.584 0.275 0.000 1.156 60 A CA 0.968 53.092 52.037 0.146 0.000 0.671 60 A CB -1.202 17.782 19.000 -0.028 0.000 0.794 60 A HN 1.064 nan 8.150 nan 0.000 0.459 61 G N -0.954 108.018 108.800 0.288 0.000 2.593 61 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.237 61 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.237 61 G C -2.439 172.654 174.900 0.321 0.000 1.312 61 G CA -0.189 45.109 45.100 0.331 0.000 0.896 61 G HN 0.564 nan 8.290 nan 0.000 0.574 62 P HA 0.205 nan 4.420 nan 0.000 0.274 62 P C 0.199 177.559 177.300 0.099 0.000 1.256 62 P CA -0.186 63.005 63.100 0.151 0.000 0.795 62 P CB 0.229 31.951 31.700 0.035 0.000 1.038 63 H N -0.742 118.229 119.070 -0.165 0.000 2.964 63 H HA -0.044 4.512 4.556 -0.000 0.000 0.368 63 H C -0.185 175.066 175.328 -0.129 0.000 1.212 63 H CA -0.235 55.663 56.048 -0.251 0.000 1.421 63 H CB 0.099 29.892 29.762 0.053 0.000 1.385 63 H HN 0.327 nan 8.280 nan 0.000 0.614 64 F N 3.106 122.979 119.950 -0.129 0.000 2.335 64 F HA 0.152 4.679 4.527 -0.000 0.000 0.365 64 F C -0.239 175.474 175.800 -0.145 0.000 1.122 64 F CA -1.096 56.805 58.000 -0.164 0.000 1.151 64 F CB -0.130 38.776 39.000 -0.157 0.000 1.282 64 F HN 0.363 nan 8.300 nan 0.000 0.513 65 N N 7.930 126.368 118.700 -0.436 0.000 2.791 65 N HA 0.335 5.074 4.740 -0.000 0.000 0.265 65 N C -2.177 173.052 175.510 -0.468 0.000 1.580 65 N CA -1.893 50.846 53.050 -0.519 0.000 0.809 65 N CB 0.729 38.829 38.487 -0.645 0.000 1.178 65 N HN 0.296 nan 8.380 nan 0.000 0.499 66 P HA 0.001 nan 4.420 nan 0.000 0.239 66 P C 0.392 177.565 177.300 -0.213 0.000 1.184 66 P CA 0.545 63.439 63.100 -0.343 0.000 0.760 66 P CB 0.495 31.978 31.700 -0.361 0.000 0.884 67 L N -1.067 120.016 121.223 -0.233 0.000 3.014 67 L HA 0.199 4.539 4.340 -0.000 0.000 0.263 67 L C 0.298 177.105 176.870 -0.105 0.000 1.207 67 L CA -0.140 54.622 54.840 -0.130 0.000 1.017 67 L CB -0.043 41.956 42.059 -0.100 0.000 1.360 67 L HN -0.246 nan 8.230 nan 0.000 0.560 68 S N 1.471 117.089 115.700 -0.136 0.000 3.378 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.365 68 S C 0.407 174.972 174.600 -0.059 0.000 0.951 68 S CA 0.747 58.883 58.200 -0.108 0.000 1.274 68 S CB -1.115 62.042 63.200 -0.072 0.000 0.915 68 S HN 0.401 nan 8.310 nan 0.000 0.513 69 R N 0.250 120.726 120.500 -0.040 0.000 2.758 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.265 69 R C 0.095 176.465 176.300 0.118 0.000 1.016 69 R CA -1.018 55.102 56.100 0.034 0.000 1.040 69 R CB 0.653 30.982 30.300 0.048 0.000 1.152 69 R HN 0.051 nan 8.270 nan 0.000 0.503 70 K N 0.594 121.060 120.400 0.110 0.000 2.138 70 K HA 0.095 4.415 4.320 -0.000 0.000 0.251 70 K C -0.134 176.571 176.600 0.175 0.000 1.015 70 K CA -0.342 56.036 56.287 0.152 0.000 0.917 70 K CB 0.106 32.650 32.500 0.072 0.000 1.021 70 K HN 0.404 nan 8.250 nan 0.000 0.485 71 H N -0.480 118.601 119.070 0.018 0.000 3.064 71 H HA 0.248 4.804 4.556 -0.000 0.000 0.329 71 H C 0.339 175.540 175.328 -0.211 0.000 1.020 71 H CA 1.315 57.130 56.048 -0.388 0.000 1.402 71 H CB 0.116 29.724 29.762 -0.257 0.000 1.379 71 H HN 0.612 nan 8.280 nan 0.000 0.594 72 G N 2.004 110.355 108.800 -0.748 0.000 3.222 72 G HA2 0.575 4.535 3.960 -0.000 0.000 0.263 72 G HA3 0.575 4.535 3.960 -0.000 0.000 0.263 72 G C -0.432 174.129 174.900 -0.565 0.000 1.312 72 G CA -0.510 44.307 45.100 -0.473 0.000 0.934 72 G HN 0.887 nan 8.290 nan 0.000 0.577 73 G N -1.337 107.294 108.800 -0.281 0.000 2.489 73 G HA2 0.564 4.524 3.960 -0.000 0.000 0.327 73 G HA3 0.564 4.524 3.960 -0.000 0.000 0.327 73 G C -1.757 173.072 174.900 -0.120 0.000 1.189 73 G CA -1.167 43.818 45.100 -0.191 0.000 0.962 73 G HN 0.262 nan 8.290 nan 0.000 0.486 74 P HA -0.125 nan 4.420 nan 0.000 0.216 74 P C 1.387 178.680 177.300 -0.012 0.000 1.154 74 P CA 1.613 64.703 63.100 -0.017 0.000 0.865 74 P CB 0.232 31.945 31.700 0.021 0.000 0.789 75 K N -1.771 118.619 120.400 -0.016 0.000 2.356 75 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 75 K C 0.256 176.844 176.600 -0.020 0.000 1.037 75 K CA 0.052 56.333 56.287 -0.009 0.000 1.014 75 K CB -0.118 32.380 32.500 -0.004 0.000 0.815 75 K HN 0.153 nan 8.250 nan 0.000 0.507 76 D N 1.932 122.308 120.400 -0.040 0.000 2.425 76 D HA -0.072 4.568 4.640 -0.000 0.000 0.247 76 D C 1.088 177.366 176.300 -0.037 0.000 1.147 76 D CA 0.358 54.331 54.000 -0.046 0.000 0.879 76 D CB 1.408 42.161 40.800 -0.077 0.000 1.179 76 D HN 0.072 nan 8.370 nan 0.000 0.456 77 E N 2.722 122.907 120.200 -0.025 0.000 2.035 77 E HA -0.259 4.091 4.350 -0.000 0.000 0.204 77 E C 0.254 176.843 176.600 -0.018 0.000 1.025 77 E CA 1.497 57.888 56.400 -0.015 0.000 0.835 77 E CB 0.042 29.736 29.700 -0.010 0.000 0.764 77 E HN 0.579 nan 8.360 nan 0.000 0.457 78 E N 0.466 120.651 120.200 -0.025 0.000 2.081 78 E HA 0.232 4.582 4.350 -0.000 0.000 0.281 78 E C -0.694 175.877 176.600 -0.048 0.000 0.986 78 E CA -0.487 55.900 56.400 -0.021 0.000 0.796 78 E CB 0.280 29.974 29.700 -0.009 0.000 1.085 78 E HN 0.267 nan 8.360 nan 0.000 0.398 79 R N 2.354 122.829 120.500 -0.043 0.000 2.764 79 R HA 0.405 4.744 4.340 -0.000 0.000 0.270 79 R C -0.782 175.533 176.300 0.024 0.000 1.014 79 R CA -0.922 55.117 56.100 -0.101 0.000 0.904 79 R CB 0.869 31.084 30.300 -0.141 0.000 1.236 79 R HN 0.400 nan 8.270 nan 0.000 0.466 80 H N -0.153 118.868 119.070 -0.082 0.000 2.615 80 H HA 0.076 4.631 4.556 -0.000 0.000 0.363 80 H C 1.063 176.296 175.328 -0.158 0.000 1.148 80 H CA -0.743 55.247 56.048 -0.097 0.000 1.401 80 H CB 1.600 31.369 29.762 0.011 0.000 1.461 80 H HN 0.253 nan 8.280 nan 0.000 0.588 81 V N 2.545 122.360 119.914 -0.166 0.000 2.324 81 V HA -0.246 3.873 4.120 -0.000 0.000 0.250 81 V C 2.366 178.421 176.094 -0.064 0.000 1.060 81 V CA 2.345 64.482 62.300 -0.272 0.000 1.042 81 V CB -0.786 30.622 31.823 -0.693 0.000 0.650 81 V HN 1.079 nan 8.190 nan 0.000 0.450 82 G N -0.546 108.259 108.800 0.008 0.000 2.776 82 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 82 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 82 G C 0.261 175.155 174.900 -0.009 0.000 1.145 82 G CA 0.038 45.189 45.100 0.084 0.000 0.791 82 G HN 0.474 nan 8.290 nan 0.000 0.530 83 D N 0.573 120.964 120.400 -0.016 0.000 2.344 83 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 83 D C 0.968 177.262 176.300 -0.009 0.000 1.255 83 D CA -0.008 53.958 54.000 -0.057 0.000 0.894 83 D CB 1.523 42.233 40.800 -0.150 0.000 1.067 83 D HN 0.083 nan 8.370 nan 0.000 0.492 84 L N 1.715 122.961 121.223 0.037 0.000 2.700 84 L HA 0.225 4.565 4.340 -0.000 0.000 0.234 84 L C 1.539 178.521 176.870 0.187 0.000 1.156 84 L CA -0.166 54.749 54.840 0.125 0.000 0.946 84 L CB -0.150 42.004 42.059 0.157 0.000 1.216 84 L HN 0.614 nan 8.230 nan 0.000 0.493 85 G N 0.866 109.738 108.800 0.121 0.000 2.527 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.262 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.262 85 G C -0.251 174.747 174.900 0.164 0.000 1.153 85 G CA -0.327 44.838 45.100 0.108 0.000 0.954 85 G HN 0.284 nan 8.290 nan 0.000 0.552 86 N N -0.419 118.358 118.700 0.129 0.000 2.405 86 N HA 0.657 5.397 4.740 -0.000 0.000 0.285 86 N C -0.514 175.006 175.510 0.017 0.000 1.262 86 N CA 0.240 53.356 53.050 0.110 0.000 0.773 86 N CB 2.519 41.041 38.487 0.057 0.000 1.490 86 N HN 1.353 nan 8.380 nan 0.000 0.486 87 V N -1.998 117.894 119.914 -0.036 0.000 2.769 87 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 87 V C -0.230 175.847 176.094 -0.028 0.000 1.061 87 V CA -0.506 61.697 62.300 -0.162 0.000 0.931 87 V CB 1.598 33.171 31.823 -0.418 0.000 1.010 87 V HN 0.582 nan 8.190 nan 0.000 0.433 88 T N 3.188 117.721 114.554 -0.034 0.000 2.779 88 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 88 T C 0.034 174.749 174.700 0.024 0.000 0.987 88 T CA 0.052 62.157 62.100 0.008 0.000 0.966 88 T CB 1.367 70.229 68.868 -0.011 0.000 0.933 88 T HN 1.351 nan 8.240 nan 0.000 0.442 89 A N 3.347 126.215 122.820 0.081 0.000 2.290 89 A HA 0.636 4.956 4.320 -0.000 0.000 0.310 89 A C 0.306 177.914 177.584 0.040 0.000 1.202 89 A CA -0.933 51.142 52.037 0.065 0.000 0.837 89 A CB 0.248 19.318 19.000 0.117 0.000 1.139 89 A HN 0.893 nan 8.150 nan 0.000 0.509 90 D N 1.486 121.897 120.400 0.019 0.000 2.356 90 D HA 0.073 4.713 4.640 -0.000 0.000 0.258 90 D C 1.162 177.472 176.300 0.017 0.000 1.279 90 D CA 0.027 54.035 54.000 0.012 0.000 1.016 90 D CB 0.376 41.179 40.800 0.004 0.000 1.107 90 D HN 0.545 nan 8.370 nan 0.000 0.544 91 K N -1.173 119.234 120.400 0.011 0.000 2.280 91 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 91 K C 0.261 176.868 176.600 0.012 0.000 1.047 91 K CA 1.213 57.507 56.287 0.012 0.000 0.942 91 K CB -0.200 32.304 32.500 0.007 0.000 0.739 91 K HN 0.245 nan 8.250 nan 0.000 0.457 92 D N 0.500 120.905 120.400 0.009 0.000 2.339 92 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 92 D C 0.837 177.140 176.300 0.005 0.000 1.050 92 D CA 0.868 54.872 54.000 0.006 0.000 0.856 92 D CB 0.702 41.503 40.800 0.002 0.000 0.922 92 D HN 0.543 nan 8.370 nan 0.000 0.518 93 G N 0.583 109.390 108.800 0.011 0.000 2.143 93 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 93 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 93 G C 0.285 175.180 174.900 -0.007 0.000 0.981 93 G CA 0.193 45.299 45.100 0.009 0.000 0.665 93 G HN 0.282 nan 8.290 nan 0.000 0.528 94 V N 0.495 120.405 119.914 -0.005 0.000 2.435 94 V HA 0.810 4.930 4.120 -0.000 0.000 0.290 94 V C 0.517 176.601 176.094 -0.017 0.000 1.030 94 V CA -0.193 62.097 62.300 -0.016 0.000 0.881 94 V CB 1.742 33.558 31.823 -0.012 0.000 0.983 94 V HN 1.165 nan 8.190 nan 0.000 0.445 95 A N 3.168 125.966 122.820 -0.036 0.000 2.287 95 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 95 A C -0.704 176.842 177.584 -0.063 0.000 1.220 95 A CA -0.506 51.501 52.037 -0.049 0.000 0.835 95 A CB 0.650 19.606 19.000 -0.074 0.000 1.180 95 A HN 0.810 nan 8.150 nan 0.000 0.500 96 D N 1.499 121.870 120.400 -0.048 0.000 2.249 96 D HA 0.479 5.119 4.640 -0.000 0.000 0.246 96 D C -0.472 175.794 176.300 -0.057 0.000 1.114 96 D CA 0.427 54.407 54.000 -0.034 0.000 0.854 96 D CB 1.361 42.154 40.800 -0.011 0.000 1.132 96 D HN 0.224 nan 8.370 nan 0.000 0.461 97 V N 2.272 122.151 119.914 -0.059 0.000 2.513 97 V HA 0.672 4.792 4.120 -0.000 0.000 0.299 97 V C -0.166 175.946 176.094 0.030 0.000 1.035 97 V CA -0.565 61.682 62.300 -0.087 0.000 0.889 97 V CB 1.725 33.420 31.823 -0.213 0.000 0.988 97 V HN 0.535 nan 8.190 nan 0.000 0.440 98 S N 4.999 120.718 115.700 0.031 0.000 2.653 98 S HA 0.729 5.199 4.470 -0.000 0.000 0.268 98 S C -1.236 173.403 174.600 0.064 0.000 1.153 98 S CA -0.327 57.928 58.200 0.091 0.000 1.036 98 S CB 0.370 63.604 63.200 0.057 0.000 1.103 98 S HN 0.573 nan 8.310 nan 0.000 0.466 99 I N 2.590 123.219 120.570 0.099 0.000 3.095 99 I HA 0.573 4.743 4.170 -0.000 0.000 0.310 99 I C -0.770 175.414 176.117 0.111 0.000 1.196 99 I CA -0.771 60.585 61.300 0.094 0.000 0.985 99 I CB 2.535 40.611 38.000 0.126 0.000 1.250 99 I HN 0.591 nan 8.210 nan 0.000 0.446 100 E N 2.599 122.858 120.200 0.098 0.000 2.278 100 E HA 0.292 4.642 4.350 -0.000 0.000 0.272 100 E C -2.032 174.629 176.600 0.101 0.000 0.890 100 E CA -0.528 55.933 56.400 0.101 0.000 0.770 100 E CB 1.896 31.638 29.700 0.071 0.000 1.212 100 E HN 0.532 nan 8.360 nan 0.000 0.415 101 D N 2.296 122.768 120.400 0.120 0.000 2.780 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 101 D C -0.387 175.980 176.300 0.112 0.000 1.135 101 D CA -0.455 53.613 54.000 0.112 0.000 0.859 101 D CB 1.932 42.811 40.800 0.131 0.000 1.530 101 D HN 0.430 nan 8.370 nan 0.000 0.493 102 S N 1.261 117.017 115.700 0.094 0.000 2.593 102 S HA 0.149 4.619 4.470 -0.000 0.000 0.236 102 S C 1.228 175.896 174.600 0.113 0.000 0.991 102 S CA -0.291 57.966 58.200 0.094 0.000 0.963 102 S CB 0.594 63.836 63.200 0.070 0.000 0.865 102 S HN 0.277 nan 8.310 nan 0.000 0.488 103 V N 2.212 122.201 119.914 0.126 0.000 2.521 103 V HA 0.251 4.371 4.120 -0.000 0.000 0.239 103 V C 1.306 177.546 176.094 0.243 0.000 1.053 103 V CA 0.463 62.865 62.300 0.169 0.000 1.073 103 V CB -0.368 31.504 31.823 0.083 0.000 0.746 103 V HN 0.688 nan 8.190 nan 0.000 0.476 104 I N -1.006 119.666 120.570 0.169 0.000 3.060 104 I HA 0.468 4.638 4.170 -0.000 0.000 0.285 104 I C 0.147 176.386 176.117 0.204 0.000 1.190 104 I CA 0.521 61.936 61.300 0.193 0.000 1.363 104 I CB 0.731 38.832 38.000 0.169 0.000 1.396 104 I HN 0.151 nan 8.210 nan 0.000 0.607 105 S N 2.281 118.094 115.700 0.189 0.000 2.596 105 S HA 0.530 4.999 4.470 -0.000 0.000 0.270 105 S C -0.095 174.541 174.600 0.060 0.000 1.155 105 S CA -0.872 57.407 58.200 0.130 0.000 0.827 105 S CB 1.630 64.909 63.200 0.131 0.000 1.130 105 S HN 0.692 nan 8.310 nan 0.000 0.467 106 L N 2.417 123.662 121.223 0.036 0.000 2.653 106 L HA 0.355 4.695 4.340 -0.000 0.000 0.231 106 L C 0.286 177.153 176.870 -0.005 0.000 1.153 106 L CA -0.000 54.831 54.840 -0.015 0.000 0.933 106 L CB -0.127 41.931 42.059 -0.002 0.000 1.175 106 L HN 0.694 nan 8.230 nan 0.000 0.473 107 S N -1.979 113.733 115.700 0.021 0.000 2.611 107 S HA 0.785 5.255 4.470 -0.000 0.000 0.268 107 S C -0.143 174.477 174.600 0.033 0.000 1.156 107 S CA -0.184 58.028 58.200 0.019 0.000 0.817 107 S CB 2.010 65.219 63.200 0.015 0.000 1.122 107 S HN 0.322 nan 8.310 nan 0.000 0.466 108 G N 1.393 110.208 108.800 0.026 0.000 2.642 108 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 108 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 108 G C -0.089 174.847 174.900 0.060 0.000 1.338 108 G CA 0.425 45.538 45.100 0.023 0.000 0.883 108 G HN 0.820 nan 8.290 nan 0.000 0.570 109 D N -0.222 120.203 120.400 0.041 0.000 2.218 109 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 109 D C 1.621 178.113 176.300 0.321 0.000 0.976 109 D CA 1.636 55.706 54.000 0.117 0.000 0.853 109 D CB -0.181 40.644 40.800 0.041 0.000 0.939 109 D HN 0.662 nan 8.370 nan 0.000 0.481 110 H N -0.988 118.156 119.070 0.124 0.000 2.520 110 H HA 0.188 4.744 4.556 -0.000 0.000 0.284 110 H C 0.342 175.822 175.328 0.254 0.000 1.037 110 H CA -0.811 55.365 56.048 0.215 0.000 1.168 110 H CB 0.421 30.253 29.762 0.117 0.000 1.497 110 H HN 0.009 nan 8.280 nan 0.000 0.547 111 C N 2.609 122.057 119.300 0.246 0.000 2.592 111 C HA -0.010 4.450 4.460 -0.000 0.000 0.408 111 C C 1.981 176.918 174.990 -0.088 0.000 1.436 111 C CA -0.092 58.965 59.018 0.066 0.000 1.595 111 C CB -1.555 26.198 27.740 0.022 0.000 2.487 111 C HN 0.671 nan 8.230 nan 0.000 0.610 112 I N 4.448 124.910 120.570 -0.180 0.000 3.956 112 I HA 0.377 4.547 4.170 -0.000 0.000 0.333 112 I C 0.458 176.353 176.117 -0.370 0.000 1.302 112 I CA -0.120 60.949 61.300 -0.385 0.000 1.122 112 I CB -0.335 37.477 38.000 -0.313 0.000 1.013 112 I HN 0.455 nan 8.210 nan 0.000 0.405 113 I N 3.280 123.686 120.570 -0.274 0.000 2.556 113 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 113 I C 1.426 177.430 176.117 -0.189 0.000 1.114 113 I CA 1.093 62.254 61.300 -0.232 0.000 1.418 113 I CB 0.857 38.759 38.000 -0.163 0.000 1.394 113 I HN 0.530 nan 8.210 nan 0.000 0.552 114 G N 5.083 113.784 108.800 -0.164 0.000 2.176 114 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 114 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 114 G C 0.378 175.202 174.900 -0.126 0.000 0.986 114 G CA -0.375 44.655 45.100 -0.116 0.000 0.643 114 G HN 0.577 nan 8.290 nan 0.000 0.522 115 R N -0.365 120.013 120.500 -0.203 0.000 2.843 115 R HA 0.717 5.056 4.340 -0.000 0.000 0.232 115 R C -0.484 175.727 176.300 -0.149 0.000 1.305 115 R CA -0.345 55.627 56.100 -0.213 0.000 1.096 115 R CB 0.725 30.774 30.300 -0.417 0.000 1.455 115 R HN 0.108 nan 8.270 nan 0.000 0.520 116 T N 1.442 115.935 114.554 -0.101 0.000 2.824 116 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 116 T C -1.010 173.666 174.700 -0.041 0.000 0.995 116 T CA -0.585 61.479 62.100 -0.060 0.000 1.009 116 T CB 1.171 70.018 68.868 -0.035 0.000 0.955 116 T HN 0.150 nan 8.240 nan 0.000 0.452 117 L N 4.731 125.926 121.223 -0.047 0.000 2.295 117 L HA 0.766 5.106 4.340 -0.000 0.000 0.285 117 L C -1.061 175.769 176.870 -0.066 0.000 1.035 117 L CA -0.289 54.518 54.840 -0.054 0.000 0.806 117 L CB 1.069 43.117 42.059 -0.017 0.000 1.214 117 L HN 0.436 nan 8.230 nan 0.000 0.426 118 V N 4.993 124.868 119.914 -0.065 0.000 2.876 118 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 118 V C -0.828 175.262 176.094 -0.006 0.000 1.085 118 V CA -0.850 61.371 62.300 -0.132 0.000 0.945 118 V CB 2.035 33.621 31.823 -0.396 0.000 1.017 118 V HN 0.567 nan 8.190 nan 0.000 0.428 119 V N 3.753 123.656 119.914 -0.018 0.000 2.448 119 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 119 V C -0.370 175.716 176.094 -0.013 0.000 1.025 119 V CA -0.207 62.185 62.300 0.154 0.000 0.859 119 V CB 1.248 33.167 31.823 0.161 0.000 0.988 119 V HN 0.934 nan 8.190 nan 0.000 0.431 120 H N 3.734 122.906 119.070 0.170 0.000 2.495 120 H HA 0.260 4.816 4.556 -0.000 0.000 0.350 120 H C 0.726 176.185 175.328 0.218 0.000 1.202 120 H CA 0.261 56.402 56.048 0.155 0.000 1.322 120 H CB 1.894 31.750 29.762 0.157 0.000 1.544 120 H HN 0.853 nan 8.280 nan 0.000 0.565 121 E N 1.500 121.877 120.200 0.295 0.000 2.077 121 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 121 E C -0.302 176.489 176.600 0.318 0.000 0.989 121 E CA 1.125 57.689 56.400 0.274 0.000 0.800 121 E CB 0.343 30.142 29.700 0.164 0.000 0.746 121 E HN 0.425 nan 8.360 nan 0.000 0.452 122 K N -0.209 120.321 120.400 0.216 0.000 2.258 122 K HA 0.543 4.863 4.320 -0.000 0.000 0.236 122 K C -0.722 175.907 176.600 0.049 0.000 1.008 122 K CA -0.559 55.775 56.287 0.079 0.000 0.869 122 K CB 1.729 34.261 32.500 0.052 0.000 1.171 122 K HN 0.087 nan 8.250 nan 0.000 0.447 123 A N 1.054 123.851 122.820 -0.038 0.000 2.425 123 A HA 0.021 4.341 4.320 -0.000 0.000 0.242 123 A C -0.319 177.274 177.584 0.015 0.000 1.077 123 A CA -0.010 52.013 52.037 -0.024 0.000 0.781 123 A CB 0.145 19.113 19.000 -0.053 0.000 1.020 123 A HN 0.707 nan 8.150 nan 0.000 0.494 124 D N 1.013 121.437 120.400 0.040 0.000 2.316 124 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 124 D C 0.053 176.389 176.300 0.061 0.000 1.171 124 D CA -0.277 53.759 54.000 0.060 0.000 0.856 124 D CB 1.007 41.866 40.800 0.099 0.000 1.090 124 D HN 0.506 nan 8.370 nan 0.000 0.476 125 D N 3.687 124.123 120.400 0.060 0.000 2.352 125 D HA -0.066 4.574 4.640 -0.000 0.000 0.232 125 D C 1.211 177.544 176.300 0.056 0.000 1.055 125 D CA -0.100 53.926 54.000 0.044 0.000 0.891 125 D CB -0.602 40.215 40.800 0.029 0.000 0.897 125 D HN 0.566 nan 8.370 nan 0.000 0.529 126 L N -1.662 119.616 121.223 0.091 0.000 4.001 126 L HA -0.232 4.108 4.340 -0.000 0.000 0.413 126 L C 1.366 178.232 176.870 -0.007 0.000 1.185 126 L CA 0.204 55.045 54.840 0.001 0.000 0.963 126 L CB -2.339 39.703 42.059 -0.029 0.000 1.976 126 L HN 0.399 nan 8.230 nan 0.000 0.939 127 G N -0.540 108.337 108.800 0.129 0.000 2.148 127 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 127 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 127 G C 0.529 175.453 174.900 0.040 0.000 0.981 127 G CA 0.712 45.876 45.100 0.107 0.000 0.670 127 G HN 0.518 nan 8.290 nan 0.000 0.528 128 K N -0.009 120.409 120.400 0.029 0.000 2.514 128 K HA 0.371 4.691 4.320 -0.000 0.000 0.207 128 K C 2.038 178.646 176.600 0.013 0.000 1.035 128 K CA 0.371 56.666 56.287 0.013 0.000 1.113 128 K CB 0.423 32.925 32.500 0.003 0.000 0.846 128 K HN 0.255 nan 8.250 nan 0.000 0.491 129 G N -0.031 108.781 108.800 0.019 0.000 2.813 129 G HA2 0.061 4.021 3.960 -0.000 0.000 0.209 129 G HA3 0.061 4.021 3.960 -0.000 0.000 0.209 129 G C 0.966 175.871 174.900 0.008 0.000 1.150 129 G CA 0.392 45.499 45.100 0.012 0.000 0.785 129 G HN 0.396 nan 8.290 nan 0.000 0.535 130 G N -0.209 108.596 108.800 0.009 0.000 2.143 130 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 130 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 130 G C 0.153 175.056 174.900 0.005 0.000 0.981 130 G CA 0.627 45.730 45.100 0.006 0.000 0.665 130 G HN 1.055 nan 8.290 nan 0.000 0.528 131 N N -1.672 117.031 118.700 0.005 0.000 3.229 131 N HA 0.565 5.305 4.740 -0.000 0.000 0.315 131 N C 0.670 176.182 175.510 0.002 0.000 1.520 131 N CA -0.350 52.702 53.050 0.003 0.000 0.769 131 N CB 0.256 38.743 38.487 0.001 0.000 1.766 131 N HN -0.021 nan 8.380 nan 0.000 0.618 132 E N -0.921 119.279 120.200 -0.001 0.000 2.285 132 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 132 E C 0.495 177.089 176.600 -0.010 0.000 0.997 132 E CA 0.483 56.881 56.400 -0.003 0.000 0.845 132 E CB 0.094 29.792 29.700 -0.004 0.000 0.782 132 E HN 0.476 nan 8.360 nan 0.000 0.491 133 E N 0.833 121.024 120.200 -0.015 0.000 2.046 133 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 133 E C 2.089 178.662 176.600 -0.045 0.000 0.982 133 E CA 0.576 56.956 56.400 -0.032 0.000 0.800 133 E CB -0.405 29.279 29.700 -0.026 0.000 0.756 133 E HN 0.044 nan 8.360 nan 0.000 0.449 134 S N 0.211 115.901 115.700 -0.018 0.000 2.378 134 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 134 S C 1.944 176.571 174.600 0.045 0.000 1.052 134 S CA 2.763 60.969 58.200 0.009 0.000 1.084 134 S CB -0.573 62.643 63.200 0.027 0.000 0.950 134 S HN 0.458 nan 8.310 nan 0.000 0.440 135 T N -1.783 112.796 114.554 0.041 0.000 3.160 135 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 135 T C 1.340 176.078 174.700 0.063 0.000 1.147 135 T CA 0.406 62.555 62.100 0.082 0.000 1.064 135 T CB -0.019 68.881 68.868 0.052 0.000 0.949 135 T HN 0.456 nan 8.240 nan 0.000 0.526 136 K N 1.167 121.538 120.400 -0.049 0.000 2.266 136 K HA 0.107 4.427 4.320 -0.000 0.000 0.209 136 K C 1.691 178.087 176.600 -0.341 0.000 1.065 136 K CA 1.077 57.296 56.287 -0.114 0.000 0.946 136 K CB 0.474 32.911 32.500 -0.104 0.000 1.069 136 K HN 0.418 nan 8.250 nan 0.000 0.472 137 T N -2.630 111.690 114.554 -0.389 0.000 3.393 137 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 137 T C 0.902 175.290 174.700 -0.519 0.000 1.004 137 T CA 0.149 61.982 62.100 -0.445 0.000 0.956 137 T CB 0.748 69.522 68.868 -0.156 0.000 1.182 137 T HN 0.348 nan 8.240 nan 0.000 0.497 138 G N 2.557 110.991 108.800 -0.610 0.000 2.280 138 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.282 138 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.282 138 G C 0.486 175.343 174.900 -0.071 0.000 1.000 138 G CA 0.376 45.400 45.100 -0.128 0.000 0.751 138 G HN 0.791 nan 8.290 nan 0.000 0.515 139 N N -2.327 116.316 118.700 -0.095 0.000 2.725 139 N HA -0.258 4.482 4.740 -0.000 0.000 0.251 139 N C 1.415 176.908 175.510 -0.029 0.000 1.031 139 N CA 1.317 54.341 53.050 -0.043 0.000 0.720 139 N CB -1.201 37.277 38.487 -0.016 0.000 0.930 139 N HN 1.296 nan 8.380 nan 0.000 0.543 140 A N -0.185 122.598 122.820 -0.063 0.000 2.119 140 A HA 0.411 4.731 4.320 -0.000 0.000 0.216 140 A C 1.464 179.100 177.584 0.085 0.000 1.152 140 A CA 1.748 53.761 52.037 -0.039 0.000 0.708 140 A CB -0.058 18.781 19.000 -0.267 0.000 0.805 140 A HN 1.294 nan 8.150 nan 0.000 0.460 141 G N -0.706 108.152 108.800 0.095 0.000 2.725 141 G HA2 0.036 3.996 3.960 -0.000 0.000 0.220 141 G HA3 0.036 3.996 3.960 -0.000 0.000 0.220 141 G C 0.209 175.237 174.900 0.215 0.000 1.357 141 G CA 0.055 45.238 45.100 0.138 0.000 0.866 141 G HN 1.709 nan 8.290 nan 0.000 0.548 142 S N -0.568 115.221 115.700 0.149 0.000 2.576 142 S HA 0.443 4.912 4.470 -0.000 0.000 0.272 142 S C 0.594 175.250 174.600 0.092 0.000 1.352 142 S CA 0.537 58.806 58.200 0.115 0.000 1.021 142 S CB 0.697 63.935 63.200 0.064 0.000 0.887 142 S HN 0.816 nan 8.310 nan 0.000 0.542 143 R N 1.800 122.293 120.500 -0.012 0.000 2.220 143 R HA 0.290 4.630 4.340 -0.000 0.000 0.340 143 R C 0.783 177.012 176.300 -0.119 0.000 1.076 143 R CA -0.302 55.687 56.100 -0.185 0.000 0.920 143 R CB 0.217 30.377 30.300 -0.233 0.000 1.062 143 R HN 0.647 nan 8.270 nan 0.000 0.469 144 L N 1.490 122.647 121.223 -0.110 0.000 2.072 144 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 144 L C 0.929 177.750 176.870 -0.082 0.000 1.079 144 L CA 0.900 55.695 54.840 -0.075 0.000 0.752 144 L CB -0.130 41.883 42.059 -0.076 0.000 0.906 144 L HN 0.650 nan 8.230 nan 0.000 0.436 145 A N -1.436 121.324 122.820 -0.100 0.000 2.601 145 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 145 A C -1.189 176.341 177.584 -0.090 0.000 1.075 145 A CA -0.375 51.615 52.037 -0.078 0.000 0.671 145 A CB 1.263 20.230 19.000 -0.054 0.000 1.277 145 A HN 0.281 nan 8.150 nan 0.000 0.417 146 c N -1.427 117.131 118.600 -0.071 0.000 3.259 146 c HA 1.042 5.612 4.570 -0.000 0.000 0.344 146 c C 0.034 174.098 174.090 -0.043 0.000 1.401 146 c CA -0.109 56.177 56.329 -0.072 0.000 1.219 146 c CB 1.145 43.583 42.510 -0.121 0.000 1.521 146 c HN 2.606 nan 8.230 nan 0.000 0.455 147 G N -0.297 108.481 108.800 -0.036 0.000 2.632 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.292 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.292 147 G C -1.663 173.220 174.900 -0.030 0.000 1.465 147 G CA -0.410 44.675 45.100 -0.025 0.000 0.824 147 G HN 1.307 nan 8.290 nan 0.000 0.509 148 V N 1.044 120.939 119.914 -0.032 0.000 2.686 148 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 148 V C 0.503 176.563 176.094 -0.058 0.000 1.057 148 V CA -0.401 61.870 62.300 -0.047 0.000 1.012 148 V CB 1.496 33.295 31.823 -0.040 0.000 1.006 148 V HN 0.546 nan 8.190 nan 0.000 0.477 149 I N 3.871 124.378 120.570 -0.105 0.000 2.322 149 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 149 I C 0.891 176.923 176.117 -0.141 0.000 1.060 149 I CA 0.360 61.569 61.300 -0.153 0.000 1.309 149 I CB 0.699 38.513 38.000 -0.311 0.000 1.415 149 I HN 0.747 nan 8.210 nan 0.000 0.492 150 G N 6.516 115.261 108.800 -0.091 0.000 2.471 150 G HA2 0.660 4.620 3.960 -0.000 0.000 0.332 150 G HA3 0.660 4.620 3.960 -0.000 0.000 0.332 150 G C -0.364 174.498 174.900 -0.064 0.000 1.176 150 G CA -0.832 44.225 45.100 -0.072 0.000 0.949 150 G HN 0.469 nan 8.290 nan 0.000 0.488 151 I N 1.250 121.791 120.570 -0.049 0.000 2.598 151 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 151 I C 0.925 177.037 176.117 -0.008 0.000 1.140 151 I CA 0.073 61.355 61.300 -0.030 0.000 1.420 151 I CB 0.923 38.909 38.000 -0.023 0.000 1.387 151 I HN 0.472 nan 8.210 nan 0.000 0.553 152 A N 6.489 129.315 122.820 0.010 0.000 2.299 152 A HA 0.473 4.793 4.320 -0.000 0.000 0.332 152 A C -0.265 177.340 177.584 0.034 0.000 1.131 152 A CA -0.557 51.495 52.037 0.024 0.000 0.844 152 A CB 1.311 20.333 19.000 0.037 0.000 1.251 152 A HN 0.733 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481