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 1vxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 0.000 176.053 176.094 -0.068 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 L N 3.069 124.203 121.223 -0.148 0.000 2.421 2 L HA 0.804 5.145 4.340 0.002 0.000 0.263 2 L C 1.171 177.933 176.870 -0.181 0.000 1.122 2 L CA 0.886 55.503 54.840 -0.371 0.000 0.804 2 L CB 1.707 43.110 42.059 -1.094 0.000 1.150 2 L HN 1.157 nan 8.230 nan 0.000 0.457 3 S N -0.031 115.576 115.700 -0.156 0.000 2.655 3 S HA 0.179 4.650 4.470 0.002 0.000 0.265 3 S C 0.881 175.518 174.600 0.062 0.000 1.240 3 S CA -0.312 57.876 58.200 -0.021 0.000 0.986 3 S CB 0.799 63.984 63.200 -0.025 0.000 0.985 3 S HN 0.600 nan 8.310 nan 0.000 0.562 4 E N 0.888 121.168 120.200 0.134 0.000 2.150 4 E HA 0.053 4.404 4.350 0.002 0.000 0.193 4 E C 1.987 178.675 176.600 0.147 0.000 0.985 4 E CA 1.603 58.124 56.400 0.202 0.000 0.814 4 E CB -1.061 28.719 29.700 0.134 0.000 0.752 4 E HN 0.831 nan 8.360 nan 0.000 0.466 5 G N 0.061 108.900 108.800 0.066 0.000 2.403 5 G HA2 -0.228 3.734 3.960 0.002 0.000 0.216 5 G HA3 -0.228 3.734 3.960 0.002 0.000 0.216 5 G C 1.385 176.294 174.900 0.016 0.000 1.154 5 G CA 0.635 45.758 45.100 0.038 0.000 0.784 5 G HN 0.297 nan 8.290 nan 0.000 0.538 6 E N -0.374 119.797 120.200 -0.049 0.000 2.072 6 E HA -0.122 4.229 4.350 0.002 0.000 0.191 6 E C 2.152 178.685 176.600 -0.112 0.000 0.985 6 E CA 0.705 57.025 56.400 -0.134 0.000 0.801 6 E CB -0.192 29.349 29.700 -0.266 0.000 0.750 6 E HN 0.698 nan 8.360 nan 0.000 0.452 7 W N 1.399 122.714 121.300 0.024 0.000 2.374 7 W HA -0.156 4.509 4.660 0.008 0.000 0.288 7 W C 2.447 178.996 176.519 0.050 0.000 1.218 7 W CA 0.583 57.946 57.345 0.031 0.000 1.245 7 W CB 0.037 29.510 29.460 0.022 0.000 1.126 7 W HN 0.136 nan 8.180 nan 0.000 0.545 8 Q N 0.220 120.178 119.800 0.264 0.000 2.050 8 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 8 Q C 2.195 178.310 176.000 0.191 0.000 0.980 8 Q CA 1.725 57.645 55.803 0.194 0.000 0.840 8 Q CB -0.590 28.219 28.738 0.118 0.000 0.898 8 Q HN 0.367 nan 8.270 nan 0.000 0.424 9 L N -0.403 120.902 121.223 0.136 0.000 2.079 9 L HA -0.206 4.135 4.340 0.002 0.000 0.210 9 L C 2.291 179.290 176.870 0.216 0.000 1.081 9 L CA 0.771 55.694 54.840 0.140 0.000 0.752 9 L CB -0.435 41.658 42.059 0.057 0.000 0.896 9 L HN 0.125 nan 8.230 nan 0.000 0.433 10 V N -0.160 119.880 119.914 0.210 0.000 2.323 10 V HA -0.232 3.890 4.120 0.002 0.000 0.244 10 V C 2.236 178.509 176.094 0.298 0.000 1.041 10 V CA 1.477 63.929 62.300 0.253 0.000 1.025 10 V CB -0.192 31.773 31.823 0.237 0.000 0.656 10 V HN 0.344 nan 8.190 nan 0.000 0.451 11 L N -0.955 120.443 121.223 0.292 0.000 2.313 11 L HA -0.081 4.260 4.340 0.002 0.000 0.214 11 L C 2.443 179.450 176.870 0.228 0.000 1.119 11 L CA 1.003 55.998 54.840 0.259 0.000 0.809 11 L CB -0.598 41.585 42.059 0.208 0.000 0.933 11 L HN 0.444 nan 8.230 nan 0.000 0.449 12 H N -0.427 118.728 119.070 0.142 0.000 2.299 12 H HA -0.171 4.386 4.556 0.001 0.000 0.302 12 H C 2.167 177.532 175.328 0.061 0.000 1.078 12 H CA 2.047 58.150 56.048 0.093 0.000 1.323 12 H CB -0.021 29.792 29.762 0.084 0.000 1.381 12 H HN 0.012 nan 8.280 nan 0.000 0.498 13 V N 0.425 120.401 119.914 0.102 0.000 2.427 13 V HA -0.192 3.929 4.120 0.002 0.000 0.248 13 V C 2.128 178.108 176.094 -0.191 0.000 1.051 13 V CA 1.796 64.057 62.300 -0.065 0.000 1.048 13 V CB -0.555 31.339 31.823 0.118 0.000 0.666 13 V HN 0.692 nan 8.190 nan 0.000 0.456 14 W N 0.369 121.570 121.300 -0.164 0.000 2.374 14 W HA -0.169 4.491 4.660 0.001 0.000 0.288 14 W C 2.216 178.596 176.519 -0.232 0.000 1.218 14 W CA 1.534 58.761 57.345 -0.196 0.000 1.245 14 W CB -0.192 29.210 29.460 -0.097 0.000 1.126 14 W HN 0.413 nan 8.180 nan 0.000 0.545 15 A N 0.669 123.409 122.820 -0.134 0.000 2.067 15 A HA -0.179 4.142 4.320 0.002 0.000 0.219 15 A C 1.999 179.401 177.584 -0.302 0.000 1.158 15 A CA 1.369 53.297 52.037 -0.180 0.000 0.661 15 A CB -0.472 18.453 19.000 -0.125 0.000 0.801 15 A HN 0.239 nan 8.150 nan 0.000 0.452 16 K N -0.238 119.916 120.400 -0.409 0.000 2.062 16 K HA -0.019 4.302 4.320 0.002 0.000 0.205 16 K C 1.875 178.176 176.600 -0.499 0.000 1.051 16 K CA 1.231 57.269 56.287 -0.415 0.000 0.941 16 K CB -0.595 31.586 32.500 -0.532 0.000 0.719 16 K HN 0.314 nan 8.250 nan 0.000 0.440 17 V N 2.531 121.921 119.914 -0.873 0.000 2.324 17 V HA -0.232 3.889 4.120 0.002 0.000 0.250 17 V C 1.931 177.507 176.094 -0.864 0.000 1.060 17 V CA 1.821 63.346 62.300 -1.291 0.000 1.042 17 V CB -0.550 30.213 31.823 -1.766 0.000 0.650 17 V HN 0.367 nan 8.190 nan 0.000 0.450 18 E N -0.070 119.716 120.200 -0.689 0.000 2.515 18 E HA -0.056 4.295 4.350 0.002 0.000 0.201 18 E C 2.118 178.588 176.600 -0.216 0.000 1.071 18 E CA 0.737 56.900 56.400 -0.394 0.000 0.880 18 E CB -0.162 29.380 29.700 -0.265 0.000 0.828 18 E HN 0.646 nan 8.360 nan 0.000 0.540 19 A N 1.307 124.010 122.820 -0.194 0.000 2.014 19 A HA -0.105 4.217 4.320 0.002 0.000 0.218 19 A C 1.042 178.607 177.584 -0.031 0.000 1.163 19 A CA 0.912 52.900 52.037 -0.081 0.000 0.652 19 A CB 0.363 19.338 19.000 -0.043 0.000 0.808 19 A HN 0.084 nan 8.150 nan 0.000 0.449 20 D N -1.290 119.107 120.400 -0.004 0.000 2.714 20 D HA 0.308 4.949 4.640 0.002 0.000 0.264 20 D C 0.651 177.022 176.300 0.119 0.000 1.231 20 D CA -0.241 53.800 54.000 0.068 0.000 0.802 20 D CB 0.381 41.240 40.800 0.098 0.000 1.319 20 D HN -0.119 nan 8.370 nan 0.000 0.528 21 V N 1.575 121.472 119.914 -0.028 0.000 2.295 21 V HA -0.183 3.939 4.120 0.002 0.000 0.246 21 V C 2.575 178.671 176.094 0.002 0.000 1.049 21 V CA 2.280 64.537 62.300 -0.071 0.000 1.024 21 V CB -0.636 31.144 31.823 -0.071 0.000 0.648 21 V HN 0.565 nan 8.190 nan 0.000 0.447 22 A N 0.413 123.236 122.820 0.006 0.000 1.902 22 A HA -0.097 4.224 4.320 0.002 0.000 0.217 22 A C 2.393 179.973 177.584 -0.007 0.000 1.181 22 A CA 1.983 54.020 52.037 0.001 0.000 0.623 22 A CB -1.163 17.836 19.000 -0.002 0.000 0.818 22 A HN 0.542 nan 8.150 nan 0.000 0.443 23 G N -1.641 107.154 108.800 -0.008 0.000 2.421 23 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 23 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 23 G C 1.342 176.177 174.900 -0.108 0.000 1.143 23 G CA 1.138 46.195 45.100 -0.072 0.000 0.784 23 G HN 0.688 nan 8.290 nan 0.000 0.541 24 H N 0.107 119.112 119.070 -0.109 0.000 2.357 24 H HA 0.054 4.611 4.556 0.001 0.000 0.301 24 H C 2.813 178.078 175.328 -0.105 0.000 1.082 24 H CA 1.353 57.329 56.048 -0.119 0.000 1.342 24 H CB -0.196 29.462 29.762 -0.173 0.000 1.389 24 H HN 0.340 nan 8.280 nan 0.000 0.511 25 G N 0.054 108.875 108.800 0.034 0.000 2.402 25 G HA2 -0.237 3.725 3.960 0.002 0.000 0.216 25 G HA3 -0.237 3.725 3.960 0.002 0.000 0.216 25 G C 1.486 176.344 174.900 -0.069 0.000 1.162 25 G CA 0.429 45.519 45.100 -0.016 0.000 0.777 25 G HN 0.360 nan 8.290 nan 0.000 0.539 26 Q N 0.221 119.975 119.800 -0.076 0.000 2.014 26 Q HA -0.156 4.185 4.340 0.002 0.000 0.207 26 Q C 2.339 178.262 176.000 -0.127 0.000 0.993 26 Q CA 1.736 57.472 55.803 -0.111 0.000 0.850 26 Q CB -0.240 28.443 28.738 -0.092 0.000 0.916 26 Q HN 0.339 nan 8.270 nan 0.000 0.417 27 D N 0.359 120.696 120.400 -0.105 0.000 2.133 27 D HA -0.156 4.485 4.640 0.002 0.000 0.195 27 D C 1.903 178.149 176.300 -0.091 0.000 0.997 27 D CA 1.053 54.996 54.000 -0.096 0.000 0.840 27 D CB -0.283 40.456 40.800 -0.103 0.000 0.947 27 D HN 0.250 nan 8.370 nan 0.000 0.452 28 I N 0.351 120.873 120.570 -0.080 0.000 2.163 28 I HA -0.223 3.949 4.170 0.002 0.000 0.240 28 I C 2.455 178.455 176.117 -0.196 0.000 1.081 28 I CA 0.685 61.941 61.300 -0.074 0.000 1.353 28 I CB -0.157 37.830 38.000 -0.021 0.000 1.054 28 I HN -0.031 nan 8.210 nan 0.000 0.407 29 L N 0.245 121.289 121.223 -0.299 0.000 2.083 29 L HA -0.229 4.113 4.340 0.002 0.000 0.209 29 L C 2.501 178.890 176.870 -0.801 0.000 1.083 29 L CA 1.453 55.895 54.840 -0.665 0.000 0.752 29 L CB -0.442 41.230 42.059 -0.645 0.000 0.899 29 L HN 0.266 nan 8.230 nan 0.000 0.433 30 I N -0.628 119.713 120.570 -0.381 0.000 2.315 30 I HA -0.255 3.917 4.170 0.002 0.000 0.248 30 I C 2.793 178.823 176.117 -0.145 0.000 1.117 30 I CA 0.675 61.858 61.300 -0.196 0.000 1.404 30 I CB -0.191 37.743 38.000 -0.109 0.000 1.071 30 I HN 0.221 nan 8.210 nan 0.000 0.419 31 R N 1.499 121.910 120.500 -0.148 0.000 2.073 31 R HA -0.196 4.146 4.340 0.002 0.000 0.234 31 R C 2.121 178.358 176.300 -0.104 0.000 1.134 31 R CA 1.731 57.764 56.100 -0.113 0.000 0.952 31 R CB -1.054 29.198 30.300 -0.080 0.000 0.850 31 R HN 0.259 nan 8.270 nan 0.000 0.433 32 L N -0.216 120.924 121.223 -0.140 0.000 2.012 32 L HA -0.074 4.267 4.340 0.002 0.000 0.210 32 L C 1.884 178.794 176.870 0.066 0.000 1.073 32 L CA 1.813 56.630 54.840 -0.040 0.000 0.748 32 L CB -0.691 41.282 42.059 -0.142 0.000 0.891 32 L HN 0.129 nan 8.230 nan 0.000 0.431 33 F N -0.028 119.906 119.950 -0.027 0.000 2.234 33 F HA -0.089 4.439 4.527 0.002 0.000 0.299 33 F C 2.358 178.109 175.800 -0.081 0.000 1.087 33 F CA 0.843 58.815 58.000 -0.046 0.000 1.340 33 F CB -0.980 37.969 39.000 -0.084 0.000 1.031 33 F HN 0.092 nan 8.300 nan 0.000 0.500 34 K N -0.284 120.159 120.400 0.072 0.000 2.116 34 K HA 0.034 4.355 4.320 0.002 0.000 0.203 34 K C 2.186 178.706 176.600 -0.134 0.000 1.052 34 K CA 0.911 57.179 56.287 -0.031 0.000 0.952 34 K CB -0.658 31.812 32.500 -0.050 0.000 0.729 34 K HN 0.129 nan 8.250 nan 0.000 0.446 35 S N 0.064 115.636 115.700 -0.213 0.000 2.414 35 S HA -0.036 4.436 4.470 0.002 0.000 0.227 35 S C 0.423 174.515 174.600 -0.847 0.000 1.022 35 S CA 0.656 58.561 58.200 -0.491 0.000 0.958 35 S CB -0.000 62.900 63.200 -0.500 0.000 0.797 35 S HN 0.314 nan 8.310 nan 0.000 0.493 36 H N -0.372 118.582 119.070 -0.193 0.000 2.607 36 H HA 0.250 4.806 4.556 0.000 0.000 0.248 36 H C -2.436 172.835 175.328 -0.094 0.000 1.355 36 H CA -1.582 54.307 56.048 -0.265 0.000 1.524 36 H CB 1.049 30.492 29.762 -0.530 0.000 1.563 36 H HN 0.115 nan 8.280 nan 0.000 0.509 37 P HA -0.195 nan 4.420 nan 0.000 0.218 37 P C 1.807 179.134 177.300 0.044 0.000 1.148 37 P CA 1.145 64.255 63.100 0.017 0.000 0.822 37 P CB 0.420 32.111 31.700 -0.015 0.000 0.784 38 E N 0.144 120.374 120.200 0.049 0.000 2.267 38 E HA -0.202 4.149 4.350 0.002 0.000 0.197 38 E C 1.394 178.050 176.600 0.094 0.000 0.998 38 E CA 2.132 58.586 56.400 0.089 0.000 0.830 38 E CB -1.581 28.204 29.700 0.141 0.000 0.751 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.676 113.902 114.554 0.040 0.000 2.951 39 T HA -0.088 4.263 4.350 0.002 0.000 0.268 39 T C 1.957 176.895 174.700 0.398 0.000 1.073 39 T CA 0.878 63.073 62.100 0.158 0.000 1.134 39 T CB -0.305 68.700 68.868 0.228 0.000 0.884 39 T HN 0.129 nan 8.240 nan 0.000 0.479 40 L N 1.555 122.883 121.223 0.175 0.000 2.093 40 L HA 0.140 4.481 4.340 0.002 0.000 0.208 40 L C 2.416 179.320 176.870 0.057 0.000 1.085 40 L CA 1.736 56.466 54.840 -0.184 0.000 0.755 40 L CB -1.093 40.689 42.059 -0.463 0.000 0.904 40 L HN 0.143 nan 8.230 nan 0.000 0.435 41 E N -0.218 120.034 120.200 0.087 0.000 2.331 41 E HA -0.189 4.162 4.350 0.002 0.000 0.199 41 E C 1.856 178.527 176.600 0.117 0.000 1.008 41 E CA 0.814 57.271 56.400 0.095 0.000 0.843 41 E CB -0.102 29.655 29.700 0.095 0.000 0.761 41 E HN 0.323 nan 8.360 nan 0.000 0.507 42 K N -0.604 119.892 120.400 0.160 0.000 2.439 42 K HA -0.024 4.298 4.320 0.002 0.000 0.197 42 K C -0.181 176.318 176.600 -0.168 0.000 1.041 42 K CA 0.262 56.550 56.287 0.001 0.000 0.970 42 K CB -0.000 32.477 32.500 -0.037 0.000 0.773 42 K HN 0.133 nan 8.250 nan 0.000 0.479 43 F N 1.712 121.669 119.950 0.011 0.000 2.303 43 F HA 0.135 4.662 4.527 0.001 0.000 0.368 43 F C 1.088 176.807 175.800 -0.135 0.000 1.105 43 F CA -0.660 57.295 58.000 -0.074 0.000 1.153 43 F CB 0.951 39.965 39.000 0.024 0.000 1.362 43 F HN -0.144 nan 8.300 nan 0.000 0.511 44 D N 1.479 121.870 120.400 -0.015 0.000 2.190 44 D HA -0.208 4.433 4.640 0.002 0.000 0.200 44 D C 2.187 178.447 176.300 -0.068 0.000 0.992 44 D CA 1.318 55.300 54.000 -0.030 0.000 0.854 44 D CB 0.047 40.819 40.800 -0.047 0.000 0.936 44 D HN 0.549 nan 8.370 nan 0.000 0.462 45 R N -0.814 119.552 120.500 -0.224 0.000 2.297 45 R HA 0.060 4.401 4.340 0.002 0.000 0.197 45 R C 0.853 176.888 176.300 -0.442 0.000 0.943 45 R CA 0.654 56.528 56.100 -0.377 0.000 1.038 45 R CB -0.131 29.832 30.300 -0.560 0.000 0.957 45 R HN 0.047 nan 8.270 nan 0.000 0.484 46 F N 0.297 120.290 119.950 0.071 0.000 2.767 46 F HA 0.423 4.951 4.527 0.002 0.000 0.323 46 F C 1.312 176.939 175.800 -0.288 0.000 1.091 46 F CA -1.031 56.882 58.000 -0.146 0.000 1.192 46 F CB 0.347 39.164 39.000 -0.305 0.000 1.056 46 F HN -0.155 nan 8.300 nan 0.000 0.571 47 K N 0.653 121.058 120.400 0.009 0.000 2.286 47 K HA -0.197 4.125 4.320 0.002 0.000 0.203 47 K C 1.866 178.429 176.600 -0.063 0.000 1.045 47 K CA 1.604 57.873 56.287 -0.030 0.000 0.935 47 K CB -0.410 32.109 32.500 0.032 0.000 0.737 47 K HN 0.495 nan 8.250 nan 0.000 0.460 48 H N -0.115 118.958 119.070 0.004 0.000 2.529 48 H HA 0.070 4.627 4.556 0.003 0.000 0.277 48 H C 0.537 175.869 175.328 0.006 0.000 0.999 48 H CA -0.014 56.037 56.048 0.005 0.000 1.256 48 H CB -0.551 29.218 29.762 0.010 0.000 1.402 48 H HN 0.016 nan 8.280 nan 0.000 0.566 49 L N 1.718 122.596 121.223 -0.574 0.000 2.410 49 L HA 0.114 4.455 4.340 0.002 0.000 0.273 49 L C 0.917 177.689 176.870 -0.164 0.000 1.144 49 L CA 0.034 54.672 54.840 -0.336 0.000 0.863 49 L CB 0.966 42.825 42.059 -0.333 0.000 1.140 49 L HN 0.030 nan 8.230 nan 0.000 0.463 50 K N 0.183 120.531 120.400 -0.086 0.000 2.435 50 K HA 0.121 4.442 4.320 0.002 0.000 0.199 50 K C 0.359 176.935 176.600 -0.040 0.000 1.153 50 K CA 0.213 56.470 56.287 -0.052 0.000 0.974 50 K CB 0.946 33.433 32.500 -0.022 0.000 0.997 50 K HN 0.789 nan 8.250 nan 0.000 0.547 51 T N -2.884 111.648 114.554 -0.036 0.000 2.887 51 T HA 0.273 4.625 4.350 0.002 0.000 0.292 51 T C 0.798 175.482 174.700 -0.027 0.000 1.087 51 T CA -0.844 61.240 62.100 -0.027 0.000 1.009 51 T CB 1.985 70.842 68.868 -0.018 0.000 1.203 51 T HN 0.051 nan 8.240 nan 0.000 0.518 52 E N 0.374 120.560 120.200 -0.023 0.000 2.110 52 E HA -0.069 4.282 4.350 0.002 0.000 0.193 52 E C 2.201 178.786 176.600 -0.025 0.000 0.988 52 E CA 1.281 57.667 56.400 -0.023 0.000 0.804 52 E CB -0.532 29.153 29.700 -0.025 0.000 0.745 52 E HN 0.755 nan 8.360 nan 0.000 0.458 53 A N 1.027 123.835 122.820 -0.021 0.000 1.902 53 A HA -0.219 4.102 4.320 0.002 0.000 0.217 53 A C 1.932 179.507 177.584 -0.014 0.000 1.181 53 A CA 1.651 53.678 52.037 -0.017 0.000 0.623 53 A CB -0.506 18.486 19.000 -0.012 0.000 0.818 53 A HN 0.337 nan 8.150 nan 0.000 0.443 54 E N -0.680 119.512 120.200 -0.013 0.000 2.110 54 E HA -0.182 4.169 4.350 0.002 0.000 0.193 54 E C 2.071 178.659 176.600 -0.020 0.000 0.988 54 E CA 1.432 57.828 56.400 -0.007 0.000 0.804 54 E CB -0.268 29.426 29.700 -0.009 0.000 0.745 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.480 120.057 119.600 -0.037 0.000 2.086 55 M HA -0.170 4.311 4.480 0.002 0.000 0.261 55 M C 2.146 178.416 176.300 -0.051 0.000 1.067 55 M CA 1.457 56.726 55.300 -0.053 0.000 1.116 55 M CB -0.125 32.455 32.600 -0.034 0.000 1.348 55 M HN -0.081 nan 8.290 nan 0.000 0.407 56 K N 0.158 120.534 120.400 -0.040 0.000 2.147 56 K HA -0.090 4.231 4.320 0.002 0.000 0.205 56 K C 1.900 178.484 176.600 -0.026 0.000 1.049 56 K CA 1.346 57.609 56.287 -0.040 0.000 0.936 56 K CB -0.166 32.312 32.500 -0.037 0.000 0.722 56 K HN 0.310 nan 8.250 nan 0.000 0.446 57 A N 0.702 123.514 122.820 -0.012 0.000 2.072 57 A HA -0.006 4.315 4.320 0.002 0.000 0.216 57 A C 1.131 178.727 177.584 0.020 0.000 1.156 57 A CA 0.204 52.244 52.037 0.004 0.000 0.701 57 A CB 0.065 19.072 19.000 0.013 0.000 0.816 57 A HN 0.158 nan 8.150 nan 0.000 0.458 58 S N 0.013 115.726 115.700 0.021 0.000 2.465 58 S HA 0.159 4.630 4.470 0.002 0.000 0.280 58 S C 0.932 175.561 174.600 0.049 0.000 1.232 58 S CA 0.009 58.243 58.200 0.057 0.000 1.066 58 S CB 0.760 64.000 63.200 0.067 0.000 0.929 58 S HN 0.456 nan 8.310 nan 0.000 0.494 59 E N 3.833 124.076 120.200 0.071 0.000 2.216 59 E HA -0.050 4.301 4.350 0.002 0.000 0.192 59 E C 1.279 177.941 176.600 0.104 0.000 0.988 59 E CA 1.334 57.773 56.400 0.066 0.000 0.834 59 E CB -0.103 29.633 29.700 0.060 0.000 0.772 59 E HN 0.823 nan 8.360 nan 0.000 0.479 60 D N -0.844 119.653 120.400 0.162 0.000 2.117 60 D HA -0.141 4.500 4.640 0.002 0.000 0.198 60 D C 1.800 178.285 176.300 0.309 0.000 0.982 60 D CA 0.840 54.992 54.000 0.254 0.000 0.828 60 D CB -0.109 40.881 40.800 0.317 0.000 0.967 60 D HN 0.239 nan 8.370 nan 0.000 0.464 61 L N 1.133 122.448 121.223 0.153 0.000 2.012 61 L HA -0.124 4.217 4.340 0.002 0.000 0.210 61 L C 2.089 178.903 176.870 -0.093 0.000 1.073 61 L CA 1.904 56.577 54.840 -0.279 0.000 0.748 61 L CB -0.748 41.008 42.059 -0.504 0.000 0.891 61 L HN -0.042 nan 8.230 nan 0.000 0.431 62 K N -0.624 119.760 120.400 -0.026 0.000 2.097 62 K HA -0.254 4.068 4.320 0.002 0.000 0.206 62 K C 2.298 178.925 176.600 0.045 0.000 1.049 62 K CA 1.688 57.971 56.287 -0.007 0.000 0.933 62 K CB -0.101 32.398 32.500 -0.002 0.000 0.717 62 K HN 0.264 nan 8.250 nan 0.000 0.442 63 K N -0.625 119.834 120.400 0.100 0.000 2.057 63 K HA -0.219 4.103 4.320 0.002 0.000 0.207 63 K C 2.140 178.843 176.600 0.172 0.000 1.049 63 K CA 1.849 58.214 56.287 0.130 0.000 0.931 63 K CB -0.184 32.412 32.500 0.160 0.000 0.714 63 K HN 0.246 nan 8.250 nan 0.000 0.440 64 H N -0.597 118.559 119.070 0.143 0.000 2.389 64 H HA -0.011 4.547 4.556 0.002 0.000 0.299 64 H C 1.810 177.202 175.328 0.106 0.000 1.081 64 H CA 1.801 57.960 56.048 0.185 0.000 1.345 64 H CB -0.433 29.541 29.762 0.354 0.000 1.393 64 H HN 0.340 nan 8.280 nan 0.000 0.520 65 G N -0.316 108.510 108.800 0.043 0.000 2.469 65 G HA2 -0.262 3.700 3.960 0.002 0.000 0.219 65 G HA3 -0.262 3.700 3.960 0.002 0.000 0.219 65 G C 1.821 176.702 174.900 -0.032 0.000 1.150 65 G CA 1.330 46.412 45.100 -0.030 0.000 0.763 65 G HN 0.374 nan 8.290 nan 0.000 0.561 66 V N 0.778 120.686 119.914 -0.009 0.000 2.358 66 V HA -0.174 3.947 4.120 0.002 0.000 0.246 66 V C 3.133 179.219 176.094 -0.013 0.000 1.047 66 V CA 2.306 64.606 62.300 0.000 0.000 1.035 66 V CB -1.001 30.832 31.823 0.018 0.000 0.658 66 V HN 0.391 nan 8.190 nan 0.000 0.452 67 T N 0.204 114.728 114.554 -0.050 0.000 2.665 67 T HA -0.217 4.134 4.350 0.002 0.000 0.268 67 T C 1.920 176.566 174.700 -0.091 0.000 1.035 67 T CA 1.929 63.980 62.100 -0.082 0.000 1.151 67 T CB -0.311 68.458 68.868 -0.166 0.000 0.862 67 T HN 0.282 nan 8.240 nan 0.000 0.438 68 V N 1.196 121.016 119.914 -0.157 0.000 2.307 68 V HA -0.065 4.056 4.120 0.002 0.000 0.245 68 V C 2.475 178.581 176.094 0.020 0.000 1.045 68 V CA 1.417 63.681 62.300 -0.060 0.000 1.024 68 V CB -0.566 31.236 31.823 -0.035 0.000 0.651 68 V HN 0.446 nan 8.190 nan 0.000 0.449 69 L N -0.500 120.757 121.223 0.056 0.000 2.156 69 L HA -0.117 4.225 4.340 0.002 0.000 0.208 69 L C 2.563 179.566 176.870 0.222 0.000 1.095 69 L CA 1.525 56.476 54.840 0.184 0.000 0.770 69 L CB -0.919 41.228 42.059 0.148 0.000 0.914 69 L HN 0.367 nan 8.230 nan 0.000 0.439 70 T N 0.099 114.722 114.554 0.114 0.000 2.821 70 T HA -0.123 4.228 4.350 0.002 0.000 0.267 70 T C 2.029 176.764 174.700 0.057 0.000 1.046 70 T CA 1.296 63.457 62.100 0.100 0.000 1.139 70 T CB -0.074 68.830 68.868 0.060 0.000 0.871 70 T HN 0.437 nan 8.240 nan 0.000 0.454 71 A N 1.169 124.007 122.820 0.031 0.000 1.898 71 A HA 0.037 4.358 4.320 0.002 0.000 0.216 71 A C 2.209 179.755 177.584 -0.063 0.000 1.181 71 A CA 1.091 53.132 52.037 0.006 0.000 0.620 71 A CB -0.762 18.255 19.000 0.028 0.000 0.819 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.207 121.365 121.223 -0.109 0.000 2.046 72 L HA -0.005 4.336 4.340 0.002 0.000 0.208 72 L C 2.411 178.996 176.870 -0.475 0.000 1.077 72 L CA 2.220 56.870 54.840 -0.318 0.000 0.747 72 L CB -1.101 40.750 42.059 -0.346 0.000 0.896 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 G N -1.033 107.562 108.800 -0.341 0.000 2.440 73 G HA2 -0.293 3.669 3.960 0.002 0.000 0.218 73 G HA3 -0.293 3.669 3.960 0.002 0.000 0.218 73 G C 1.616 176.343 174.900 -0.288 0.000 1.154 73 G CA 0.863 45.679 45.100 -0.474 0.000 0.767 73 G HN 0.626 nan 8.290 nan 0.000 0.552 74 A N 0.494 123.238 122.820 -0.126 0.000 1.933 74 A HA 0.039 4.360 4.320 0.002 0.000 0.218 74 A C 2.400 179.923 177.584 -0.101 0.000 1.175 74 A CA 1.341 53.331 52.037 -0.079 0.000 0.628 74 A CB -0.311 18.672 19.000 -0.027 0.000 0.814 74 A HN 0.402 nan 8.150 nan 0.000 0.444 75 I N -0.481 120.010 120.570 -0.131 0.000 2.233 75 I HA -0.215 3.957 4.170 0.002 0.000 0.243 75 I C 2.330 178.380 176.117 -0.112 0.000 1.093 75 I CA 0.953 62.205 61.300 -0.080 0.000 1.380 75 I CB -0.278 37.663 38.000 -0.098 0.000 1.067 75 I HN 0.271 nan 8.210 nan 0.000 0.413 76 L N 0.452 121.518 121.223 -0.262 0.000 2.079 76 L HA -0.228 4.114 4.340 0.002 0.000 0.210 76 L C 2.223 178.933 176.870 -0.267 0.000 1.081 76 L CA 1.537 56.231 54.840 -0.242 0.000 0.752 76 L CB -0.560 41.215 42.059 -0.474 0.000 0.896 76 L HN 0.219 nan 8.230 nan 0.000 0.433 77 K N -0.519 119.735 120.400 -0.244 0.000 2.486 77 K HA -0.061 4.260 4.320 0.002 0.000 0.194 77 K C 1.711 178.179 176.600 -0.221 0.000 1.033 77 K CA 0.307 56.476 56.287 -0.196 0.000 1.004 77 K CB 0.177 32.608 32.500 -0.115 0.000 0.798 77 K HN 0.059 nan 8.250 nan 0.000 0.495 78 K N 0.975 121.246 120.400 -0.214 0.000 2.418 78 K HA 0.042 4.363 4.320 0.002 0.000 0.195 78 K C 0.560 176.952 176.600 -0.347 0.000 1.035 78 K CA 0.465 56.647 56.287 -0.176 0.000 1.003 78 K CB 0.211 32.683 32.500 -0.047 0.000 0.793 78 K HN 0.080 nan 8.250 nan 0.000 0.494 79 K N -1.707 118.250 120.400 -0.739 0.000 8.153 79 K HA -0.301 4.021 4.320 0.002 0.000 0.389 79 K C 1.604 177.660 176.600 -0.907 0.000 0.556 79 K CA 2.012 57.261 56.287 -1.730 0.000 1.356 79 K CB -1.795 29.671 32.500 -1.725 0.000 0.798 79 K HN 0.361 nan 8.250 nan 0.000 1.027 80 G N 0.271 108.728 108.800 -0.573 0.000 2.453 80 G HA2 -0.036 3.925 3.960 0.002 0.000 0.215 80 G HA3 -0.036 3.925 3.960 0.002 0.000 0.215 80 G C -0.122 174.371 174.900 -0.677 0.000 1.147 80 G CA 0.961 45.777 45.100 -0.474 0.000 0.802 80 G HN 0.514 nan 8.290 nan 0.000 0.535 81 H N -0.245 118.617 119.070 -0.348 0.000 2.632 81 H HA 0.386 4.944 4.556 0.003 0.000 0.258 81 H C 0.001 175.201 175.328 -0.213 0.000 1.278 81 H CA -1.034 54.843 56.048 -0.285 0.000 1.352 81 H CB -0.451 29.215 29.762 -0.162 0.000 1.418 81 H HN 0.567 nan 8.280 nan 0.000 0.513 82 H N 0.113 119.204 119.070 0.034 0.000 2.475 82 H HA 0.259 4.816 4.556 0.001 0.000 0.276 82 H C -0.085 175.261 175.328 0.030 0.000 1.126 82 H CA -0.199 55.862 56.048 0.023 0.000 1.023 82 H CB 0.443 30.217 29.762 0.020 0.000 1.669 82 H HN 0.310 nan 8.280 nan 0.000 0.573 83 E N 2.165 122.477 120.200 0.187 0.000 2.058 83 E HA -0.121 4.230 4.350 0.002 0.000 0.194 83 E C 2.434 179.101 176.600 0.111 0.000 0.997 83 E CA 1.866 58.360 56.400 0.158 0.000 0.801 83 E CB -0.087 29.663 29.700 0.083 0.000 0.746 83 E HN 0.610 nan 8.360 nan 0.000 0.450 84 A N 0.641 123.510 122.820 0.083 0.000 1.969 84 A HA -0.161 4.161 4.320 0.002 0.000 0.218 84 A C 1.820 179.439 177.584 0.058 0.000 1.169 84 A CA 1.427 53.498 52.037 0.057 0.000 0.635 84 A CB -0.324 18.700 19.000 0.039 0.000 0.810 84 A HN 0.092 nan 8.150 nan 0.000 0.445 85 E N -0.395 119.849 120.200 0.073 0.000 2.107 85 E HA -0.041 4.311 4.350 0.002 0.000 0.191 85 E C 1.871 178.503 176.600 0.052 0.000 0.982 85 E CA 0.875 57.311 56.400 0.060 0.000 0.809 85 E CB -0.313 29.424 29.700 0.062 0.000 0.756 85 E HN 0.597 nan 8.360 nan 0.000 0.459 86 L N 0.486 121.742 121.223 0.054 0.000 2.179 86 L HA -0.016 4.326 4.340 0.002 0.000 0.208 86 L C 2.182 179.054 176.870 0.003 0.000 1.096 86 L CA 1.081 55.921 54.840 -0.000 0.000 0.779 86 L CB -0.009 42.009 42.059 -0.068 0.000 0.922 86 L HN 0.006 nan 8.230 nan 0.000 0.443 87 K N 0.220 120.638 120.400 0.030 0.000 2.009 87 K HA -0.154 4.168 4.320 0.002 0.000 0.210 87 K C -0.568 176.046 176.600 0.024 0.000 1.049 87 K CA 1.756 58.059 56.287 0.025 0.000 0.929 87 K CB -0.962 31.557 32.500 0.031 0.000 0.714 87 K HN 0.263 nan 8.250 nan 0.000 0.440 88 P HA -0.150 nan 4.420 nan 0.000 0.216 88 P C 1.431 178.770 177.300 0.066 0.000 1.150 88 P CA 0.999 64.124 63.100 0.041 0.000 0.837 88 P CB 0.029 31.758 31.700 0.049 0.000 0.786 89 L N -0.970 120.292 121.223 0.065 0.000 2.027 89 L HA -0.116 4.226 4.340 0.002 0.000 0.206 89 L C 2.254 179.171 176.870 0.078 0.000 1.074 89 L CA 1.673 56.560 54.840 0.078 0.000 0.745 89 L CB -0.796 41.270 42.059 0.011 0.000 0.898 89 L HN -0.079 nan 8.230 nan 0.000 0.433 90 A N -0.683 122.155 122.820 0.030 0.000 1.902 90 A HA -0.252 4.069 4.320 0.002 0.000 0.217 90 A C 2.102 179.698 177.584 0.020 0.000 1.181 90 A CA 1.705 53.798 52.037 0.092 0.000 0.623 90 A CB -0.518 18.528 19.000 0.076 0.000 0.818 90 A HN 0.627 nan 8.150 nan 0.000 0.443 91 Q N 0.199 119.984 119.800 -0.025 0.000 2.050 91 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 91 Q C 2.517 178.409 176.000 -0.179 0.000 0.980 91 Q CA 2.083 57.815 55.803 -0.117 0.000 0.840 91 Q CB -0.407 28.291 28.738 -0.067 0.000 0.898 91 Q HN 0.843 nan 8.270 nan 0.000 0.424 92 S N 0.226 115.882 115.700 -0.073 0.000 2.368 92 S HA -0.181 4.290 4.470 0.002 0.000 0.224 92 S C 1.649 176.026 174.600 -0.371 0.000 1.029 92 S CA 1.262 59.324 58.200 -0.230 0.000 0.988 92 S CB -0.501 62.656 63.200 -0.071 0.000 0.838 92 S HN 0.387 nan 8.310 nan 0.000 0.462 93 H N 1.930 120.913 119.070 -0.145 0.000 2.423 93 H HA 0.339 4.896 4.556 0.002 0.000 0.297 93 H C 2.420 177.582 175.328 -0.277 0.000 1.075 93 H CA 1.204 57.239 56.048 -0.022 0.000 1.342 93 H CB -0.559 29.318 29.762 0.192 0.000 1.395 93 H HN 0.591 nan 8.280 nan 0.000 0.530 94 A N -0.205 122.310 122.820 -0.508 0.000 1.855 94 A HA -0.122 4.199 4.320 0.002 0.000 0.213 94 A C 2.443 179.322 177.584 -1.174 0.000 1.195 94 A CA 1.963 53.280 52.037 -1.200 0.000 0.610 94 A CB -0.722 17.300 19.000 -1.630 0.000 0.837 94 A HN 0.548 nan 8.150 nan 0.000 0.444 95 T N -3.243 110.790 114.554 -0.867 0.000 3.039 95 T HA 0.125 4.477 4.350 0.002 0.000 0.250 95 T C 1.784 176.257 174.700 -0.378 0.000 1.052 95 T CA 1.294 63.004 62.100 -0.650 0.000 1.125 95 T CB 0.062 68.687 68.868 -0.405 0.000 0.908 95 T HN 0.385 nan 8.240 nan 0.000 0.473 96 K N -0.256 119.873 120.400 -0.451 0.000 2.172 96 K HA 0.098 4.419 4.320 0.002 0.000 0.203 96 K C 2.271 178.636 176.600 -0.393 0.000 1.040 96 K CA 0.374 56.407 56.287 -0.423 0.000 0.974 96 K CB 0.050 32.222 32.500 -0.546 0.000 0.857 96 K HN 0.251 nan 8.250 nan 0.000 0.464 97 H N 1.624 120.545 119.070 -0.247 0.000 2.502 97 H HA 0.115 4.672 4.556 0.002 0.000 0.283 97 H C -0.114 175.096 175.328 -0.196 0.000 1.015 97 H CA 0.784 56.672 56.048 -0.268 0.000 1.298 97 H CB 0.259 29.758 29.762 -0.438 0.000 1.411 97 H HN 0.102 nan 8.280 nan 0.000 0.556 98 K N 0.286 120.593 120.400 -0.155 0.000 3.393 98 K HA -0.134 4.187 4.320 0.002 0.000 0.272 98 K C -0.706 175.859 176.600 -0.058 0.000 1.004 98 K CA 0.244 56.465 56.287 -0.110 0.000 0.764 98 K CB -2.097 30.375 32.500 -0.046 0.000 1.373 98 K HN 0.235 nan 8.250 nan 0.000 0.458 99 I N 1.412 121.977 120.570 -0.008 0.000 2.312 99 I HA 0.218 4.389 4.170 0.002 0.000 0.290 99 I C -1.769 174.374 176.117 0.044 0.000 1.008 99 I CA -2.931 58.394 61.300 0.042 0.000 1.226 99 I CB 0.674 38.825 38.000 0.253 0.000 1.371 99 I HN -0.083 nan 8.210 nan 0.000 0.468 100 P HA 0.063 nan 4.420 nan 0.000 0.264 100 P C 1.420 178.644 177.300 -0.128 0.000 1.179 100 P CA -0.123 62.848 63.100 -0.215 0.000 0.763 100 P CB 0.959 32.312 31.700 -0.579 0.000 0.806 101 I N 1.853 122.337 120.570 -0.143 0.000 2.248 101 I HA -0.252 3.919 4.170 0.002 0.000 0.248 101 I C 2.037 178.025 176.117 -0.215 0.000 1.107 101 I CA 1.834 62.967 61.300 -0.277 0.000 1.373 101 I CB -0.830 36.968 38.000 -0.335 0.000 1.055 101 I HN 0.467 nan 8.210 nan 0.000 0.418 102 K N 0.876 121.144 120.400 -0.220 0.000 2.103 102 K HA -0.217 4.104 4.320 0.002 0.000 0.207 102 K C 2.021 178.287 176.600 -0.557 0.000 1.048 102 K CA 1.591 57.665 56.287 -0.355 0.000 0.930 102 K CB -0.353 31.976 32.500 -0.285 0.000 0.716 102 K HN 0.169 nan 8.250 nan 0.000 0.444 103 Y N 0.499 120.525 120.300 -0.457 0.000 2.373 103 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 103 Y C 1.798 177.629 175.900 -0.115 0.000 1.129 103 Y CA 0.595 58.529 58.100 -0.276 0.000 1.226 103 Y CB -0.449 38.055 38.460 0.074 0.000 1.000 103 Y HN -0.002 nan 8.280 nan 0.000 0.549 104 L N -0.387 120.873 121.223 0.062 0.000 2.141 104 L HA -0.164 4.177 4.340 0.002 0.000 0.209 104 L C 2.412 179.313 176.870 0.052 0.000 1.094 104 L CA 1.437 56.333 54.840 0.093 0.000 0.763 104 L CB -0.475 41.598 42.059 0.022 0.000 0.908 104 L HN 0.168 nan 8.230 nan 0.000 0.437 105 E N 0.438 120.585 120.200 -0.089 0.000 2.077 105 E HA -0.220 4.131 4.350 0.002 0.000 0.193 105 E C 2.211 178.837 176.600 0.044 0.000 0.989 105 E CA 1.295 57.656 56.400 -0.064 0.000 0.800 105 E CB 0.011 29.612 29.700 -0.166 0.000 0.746 105 E HN 0.308 nan 8.360 nan 0.000 0.452 106 F N 1.041 120.971 119.950 -0.033 0.000 2.095 106 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 106 F C 2.425 178.227 175.800 0.004 0.000 1.104 106 F CA 0.830 58.742 58.000 -0.146 0.000 1.232 106 F CB -0.850 37.898 39.000 -0.420 0.000 0.987 106 F HN 0.132 nan 8.300 nan 0.000 0.475 107 I N -0.985 119.730 120.570 0.241 0.000 2.546 107 I HA -0.222 3.949 4.170 0.002 0.000 0.255 107 I C 2.179 178.385 176.117 0.150 0.000 1.163 107 I CA 0.707 62.117 61.300 0.184 0.000 1.457 107 I CB -0.202 37.911 38.000 0.189 0.000 1.092 107 I HN -0.001 nan 8.210 nan 0.000 0.434 108 S N 0.751 116.541 115.700 0.150 0.000 2.359 108 S HA -0.235 4.237 4.470 0.002 0.000 0.224 108 S C 1.703 176.393 174.600 0.150 0.000 1.035 108 S CA 1.590 59.869 58.200 0.132 0.000 1.018 108 S CB -0.298 62.978 63.200 0.127 0.000 0.876 108 S HN 0.527 nan 8.310 nan 0.000 0.448 109 E N 1.144 121.445 120.200 0.169 0.000 2.118 109 E HA -0.156 4.196 4.350 0.002 0.000 0.195 109 E C 2.306 179.010 176.600 0.174 0.000 0.992 109 E CA 1.100 57.607 56.400 0.179 0.000 0.804 109 E CB -0.249 29.572 29.700 0.202 0.000 0.741 109 E HN 0.534 nan 8.360 nan 0.000 0.458 110 A N 0.952 123.862 122.820 0.150 0.000 1.898 110 A HA -0.134 4.187 4.320 0.002 0.000 0.216 110 A C 2.148 179.815 177.584 0.138 0.000 1.181 110 A CA 0.884 52.990 52.037 0.114 0.000 0.620 110 A CB -0.456 18.584 19.000 0.067 0.000 0.819 110 A HN 0.123 nan 8.150 nan 0.000 0.442 111 I N -0.441 120.205 120.570 0.128 0.000 2.179 111 I HA -0.266 3.905 4.170 0.002 0.000 0.242 111 I C 2.299 178.493 176.117 0.128 0.000 1.088 111 I CA 1.453 62.825 61.300 0.120 0.000 1.357 111 I CB -0.336 37.736 38.000 0.121 0.000 1.051 111 I HN 0.279 nan 8.210 nan 0.000 0.409 112 I N -0.055 120.627 120.570 0.187 0.000 2.286 112 I HA -0.339 3.832 4.170 0.002 0.000 0.248 112 I C 2.630 178.918 176.117 0.286 0.000 1.115 112 I CA 1.499 62.960 61.300 0.267 0.000 1.392 112 I CB -0.484 37.709 38.000 0.321 0.000 1.065 112 I HN 0.271 nan 8.210 nan 0.000 0.418 113 H N 0.346 119.511 119.070 0.159 0.000 2.290 113 H HA -0.160 4.396 4.556 0.000 0.000 0.298 113 H C 2.185 177.573 175.328 0.100 0.000 1.087 113 H CA 2.178 58.317 56.048 0.152 0.000 1.291 113 H CB -0.062 29.758 29.762 0.097 0.000 1.369 113 H HN 0.041 nan 8.280 nan 0.000 0.492 114 V N 0.692 120.691 119.914 0.143 0.000 2.343 114 V HA -0.242 3.880 4.120 0.002 0.000 0.247 114 V C 2.656 178.707 176.094 -0.071 0.000 1.051 114 V CA 1.738 64.048 62.300 0.016 0.000 1.036 114 V CB -0.590 31.265 31.823 0.053 0.000 0.654 114 V HN 0.434 nan 8.190 nan 0.000 0.451 115 L N -0.573 120.582 121.223 -0.114 0.000 2.079 115 L HA -0.244 4.098 4.340 0.002 0.000 0.210 115 L C 2.599 179.257 176.870 -0.352 0.000 1.081 115 L CA 2.073 56.721 54.840 -0.320 0.000 0.752 115 L CB -0.886 40.605 42.059 -0.948 0.000 0.896 115 L HN 0.441 nan 8.230 nan 0.000 0.433 116 H N -0.022 118.923 119.070 -0.208 0.000 2.353 116 H HA -0.120 4.440 4.556 0.007 0.000 0.300 116 H C 2.444 177.740 175.328 -0.054 0.000 1.090 116 H CA 1.753 57.846 56.048 0.076 0.000 1.327 116 H CB 0.077 29.920 29.762 0.135 0.000 1.383 116 H HN 0.129 nan 8.280 nan 0.000 0.508 117 S N -0.087 115.391 115.700 -0.371 0.000 2.383 117 S HA -0.059 4.412 4.470 0.002 0.000 0.227 117 S C 2.007 176.399 174.600 -0.348 0.000 1.026 117 S CA 1.150 59.143 58.200 -0.345 0.000 0.981 117 S CB 0.032 63.059 63.200 -0.287 0.000 0.818 117 S HN 0.461 nan 8.310 nan 0.000 0.472 118 R N 0.007 120.265 120.500 -0.402 0.000 2.223 118 R HA 0.145 4.486 4.340 0.002 0.000 0.198 118 R C 0.039 175.813 176.300 -0.878 0.000 0.984 118 R CA 0.628 56.334 56.100 -0.658 0.000 1.018 118 R CB 0.177 29.999 30.300 -0.797 0.000 0.945 118 R HN 0.470 nan 8.270 nan 0.000 0.479 119 H N -0.376 118.602 119.070 -0.153 0.000 2.825 119 H HA 0.157 4.714 4.556 0.001 0.000 0.226 119 H C -2.033 173.282 175.328 -0.022 0.000 1.414 119 H CA -1.502 54.502 56.048 -0.073 0.000 1.198 119 H CB 1.003 30.735 29.762 -0.050 0.000 2.013 119 H HN -0.003 nan 8.280 nan 0.000 0.530 120 P HA -0.203 nan 4.420 nan 0.000 0.217 120 P C 1.778 179.142 177.300 0.107 0.000 1.162 120 P CA 1.903 64.995 63.100 -0.013 0.000 0.901 120 P CB -0.141 31.517 31.700 -0.070 0.000 0.793 121 G N -1.171 107.687 108.800 0.097 0.000 2.598 121 G HA2 -0.138 3.824 3.960 0.002 0.000 0.215 121 G HA3 -0.138 3.824 3.960 0.002 0.000 0.215 121 G C 1.102 176.095 174.900 0.154 0.000 1.131 121 G CA 0.435 45.598 45.100 0.106 0.000 0.785 121 G HN 0.230 nan 8.290 nan 0.000 0.539 122 D N -1.084 119.449 120.400 0.222 0.000 2.431 122 D HA 0.156 4.797 4.640 0.002 0.000 0.213 122 D C -0.595 175.923 176.300 0.363 0.000 1.130 122 D CA -0.323 53.845 54.000 0.279 0.000 0.834 122 D CB 0.536 41.506 40.800 0.283 0.000 0.985 122 D HN 0.205 nan 8.370 nan 0.000 0.504 123 F N 0.982 121.002 119.950 0.116 0.000 2.566 123 F HA 0.379 4.908 4.527 0.004 0.000 0.347 123 F C 0.787 176.678 175.800 0.152 0.000 1.515 123 F CA -0.761 57.317 58.000 0.130 0.000 1.103 123 F CB 0.505 39.588 39.000 0.138 0.000 1.385 123 F HN -0.229 nan 8.300 nan 0.000 0.560 124 G N 0.463 109.276 108.800 0.022 0.000 2.570 124 G HA2 0.347 4.309 3.960 0.002 0.000 0.276 124 G HA3 0.347 4.309 3.960 0.002 0.000 0.276 124 G C 1.088 175.895 174.900 -0.155 0.000 1.346 124 G CA 0.042 45.132 45.100 -0.018 0.000 1.034 124 G HN 0.490 nan 8.290 nan 0.000 0.512 125 A N -0.420 122.337 122.820 -0.106 0.000 1.969 125 A HA -0.059 4.262 4.320 0.002 0.000 0.218 125 A C 2.032 179.521 177.584 -0.159 0.000 1.169 125 A CA 2.225 54.181 52.037 -0.135 0.000 0.635 125 A CB -0.473 18.479 19.000 -0.081 0.000 0.810 125 A HN 0.697 nan 8.150 nan 0.000 0.445 126 D N 0.420 120.744 120.400 -0.126 0.000 2.149 126 D HA -0.008 4.634 4.640 0.002 0.000 0.201 126 D C 1.858 178.072 176.300 -0.142 0.000 0.972 126 D CA 1.430 55.364 54.000 -0.109 0.000 0.835 126 D CB -0.709 40.048 40.800 -0.071 0.000 0.966 126 D HN 0.355 nan 8.370 nan 0.000 0.476 127 A N 0.621 123.328 122.820 -0.188 0.000 1.897 127 A HA -0.188 4.133 4.320 0.002 0.000 0.215 127 A C 2.331 179.640 177.584 -0.458 0.000 1.181 127 A CA 1.643 53.546 52.037 -0.223 0.000 0.620 127 A CB -0.861 18.058 19.000 -0.135 0.000 0.821 127 A HN 0.321 nan 8.150 nan 0.000 0.443 128 Q N -0.429 118.888 119.800 -0.806 0.000 2.096 128 Q HA -0.154 4.188 4.340 0.002 0.000 0.204 128 Q C 2.045 177.902 176.000 -0.239 0.000 0.982 128 Q CA 1.833 57.198 55.803 -0.730 0.000 0.850 128 Q CB -0.554 27.849 28.738 -0.558 0.000 0.901 128 Q HN 0.579 nan 8.270 nan 0.000 0.422 129 G N 0.259 108.943 108.800 -0.192 0.000 2.446 129 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 129 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 129 G C 1.457 176.296 174.900 -0.103 0.000 1.168 129 G CA 0.991 46.023 45.100 -0.114 0.000 0.771 129 G HN 0.516 nan 8.290 nan 0.000 0.551 130 A N 0.138 122.888 122.820 -0.117 0.000 1.902 130 A HA 0.022 4.343 4.320 0.002 0.000 0.217 130 A C 2.319 179.845 177.584 -0.096 0.000 1.181 130 A CA 2.235 54.194 52.037 -0.131 0.000 0.623 130 A CB -0.342 18.588 19.000 -0.117 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 M N 0.355 119.958 119.600 0.005 0.000 2.175 131 M HA -0.076 4.406 4.480 0.002 0.000 0.264 131 M C 1.638 177.979 176.300 0.068 0.000 1.063 131 M CA 2.039 57.405 55.300 0.110 0.000 1.119 131 M CB -0.765 32.048 32.600 0.355 0.000 1.377 131 M HN 0.489 nan 8.290 nan 0.000 0.415 132 N N -0.015 118.712 118.700 0.044 0.000 2.120 132 N HA -0.161 4.581 4.740 0.002 0.000 0.188 132 N C 1.508 177.020 175.510 0.002 0.000 1.024 132 N CA 1.718 54.791 53.050 0.038 0.000 0.852 132 N CB -0.048 38.451 38.487 0.020 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 K N -0.172 120.198 120.400 -0.051 0.000 2.032 133 K HA -0.088 4.233 4.320 0.002 0.000 0.209 133 K C 2.060 178.608 176.600 -0.087 0.000 1.048 133 K CA 1.326 57.561 56.287 -0.087 0.000 0.927 133 K CB -0.310 32.092 32.500 -0.163 0.000 0.712 133 K HN 0.278 nan 8.250 nan 0.000 0.441 134 A N 1.444 124.186 122.820 -0.130 0.000 1.908 134 A HA -0.150 4.172 4.320 0.002 0.000 0.218 134 A C 2.123 179.747 177.584 0.068 0.000 1.181 134 A CA 1.365 53.356 52.037 -0.077 0.000 0.627 134 A CB -0.639 18.319 19.000 -0.070 0.000 0.818 134 A HN 0.174 nan 8.150 nan 0.000 0.445 135 L N -0.970 120.285 121.223 0.053 0.000 2.156 135 L HA -0.140 4.201 4.340 0.002 0.000 0.208 135 L C 2.518 179.484 176.870 0.159 0.000 1.095 135 L CA 1.227 56.127 54.840 0.099 0.000 0.770 135 L CB -0.583 41.520 42.059 0.073 0.000 0.914 135 L HN 0.466 nan 8.230 nan 0.000 0.439 136 E N 0.162 120.415 120.200 0.088 0.000 2.110 136 E HA -0.246 4.105 4.350 0.002 0.000 0.193 136 E C 2.099 178.742 176.600 0.073 0.000 0.988 136 E CA 1.004 57.441 56.400 0.062 0.000 0.804 136 E CB -0.084 29.630 29.700 0.024 0.000 0.745 136 E HN 0.258 nan 8.360 nan 0.000 0.458 137 L N 0.598 121.884 121.223 0.104 0.000 2.056 137 L HA -0.132 4.210 4.340 0.002 0.000 0.207 137 L C 2.077 179.055 176.870 0.180 0.000 1.078 137 L CA 1.470 56.399 54.840 0.147 0.000 0.749 137 L CB -0.576 41.609 42.059 0.211 0.000 0.901 137 L HN 0.063 nan 8.230 nan 0.000 0.433 138 F N 0.428 120.385 119.950 0.011 0.000 2.095 138 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 138 F C 2.530 178.262 175.800 -0.113 0.000 1.104 138 F CA 1.766 59.698 58.000 -0.115 0.000 1.232 138 F CB -0.314 38.617 39.000 -0.115 0.000 0.987 138 F HN 0.011 nan 8.300 nan 0.000 0.475 139 R N 0.469 120.917 120.500 -0.086 0.000 2.066 139 R HA -0.157 4.184 4.340 0.002 0.000 0.232 139 R C 2.431 178.593 176.300 -0.229 0.000 1.131 139 R CA 1.576 57.529 56.100 -0.244 0.000 0.955 139 R CB -0.553 29.696 30.300 -0.084 0.000 0.851 139 R HN 0.340 nan 8.270 nan 0.000 0.432 140 K N 1.042 121.377 120.400 -0.108 0.000 2.032 140 K HA -0.191 4.130 4.320 0.002 0.000 0.209 140 K C 1.210 177.758 176.600 -0.086 0.000 1.048 140 K CA 2.125 58.366 56.287 -0.078 0.000 0.927 140 K CB -0.047 32.442 32.500 -0.019 0.000 0.712 140 K HN -0.022 nan 8.250 nan 0.000 0.441 141 D N 0.926 121.283 120.400 -0.070 0.000 2.117 141 D HA -0.131 4.510 4.640 0.002 0.000 0.197 141 D C 1.971 178.188 176.300 -0.140 0.000 0.987 141 D CA 0.844 54.813 54.000 -0.051 0.000 0.829 141 D CB -0.057 40.783 40.800 0.067 0.000 0.961 141 D HN 0.208 nan 8.370 nan 0.000 0.460 142 I N 1.055 121.442 120.570 -0.305 0.000 2.226 142 I HA -0.205 3.966 4.170 0.002 0.000 0.245 142 I C 2.364 178.318 176.117 -0.272 0.000 1.100 142 I CA 0.808 61.899 61.300 -0.349 0.000 1.374 142 I CB -1.072 36.545 38.000 -0.638 0.000 1.057 142 I HN -0.095 nan 8.210 nan 0.000 0.413 143 A N 0.738 123.369 122.820 -0.316 0.000 1.933 143 A HA -0.112 4.209 4.320 0.002 0.000 0.218 143 A C 2.562 180.112 177.584 -0.057 0.000 1.175 143 A CA 1.812 53.695 52.037 -0.257 0.000 0.628 143 A CB -0.660 18.216 19.000 -0.207 0.000 0.814 143 A HN 0.425 nan 8.150 nan 0.000 0.444 144 A N -0.301 122.494 122.820 -0.042 0.000 1.902 144 A HA -0.130 4.192 4.320 0.002 0.000 0.217 144 A C 2.035 179.650 177.584 0.051 0.000 1.181 144 A CA 2.090 54.132 52.037 0.008 0.000 0.623 144 A CB -0.342 18.659 19.000 0.002 0.000 0.818 144 A HN 0.350 nan 8.150 nan 0.000 0.443 145 K N -0.807 119.631 120.400 0.063 0.000 2.057 145 K HA -0.083 4.239 4.320 0.002 0.000 0.207 145 K C 1.680 178.387 176.600 0.179 0.000 1.049 145 K CA 1.320 57.667 56.287 0.100 0.000 0.931 145 K CB -0.839 31.714 32.500 0.090 0.000 0.714 145 K HN 0.563 nan 8.250 nan 0.000 0.440 146 Y N 1.412 121.703 120.300 -0.014 0.000 2.128 146 Y HA -0.211 4.342 4.550 0.005 0.000 0.284 146 Y C 2.346 178.293 175.900 0.079 0.000 1.154 146 Y CA 1.415 59.540 58.100 0.041 0.000 1.149 146 Y CB -0.484 37.990 38.460 0.022 0.000 0.976 146 Y HN 0.092 nan 8.280 nan 0.000 0.505 147 K N 0.546 121.068 120.400 0.203 0.000 2.026 147 K HA -0.272 4.050 4.320 0.002 0.000 0.208 147 K C 2.181 178.831 176.600 0.083 0.000 1.048 147 K CA 1.818 58.173 56.287 0.114 0.000 0.929 147 K CB -0.271 32.268 32.500 0.065 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.439 148 E N 0.613 120.860 120.200 0.078 0.000 2.086 148 E HA -0.235 4.116 4.350 0.002 0.000 0.200 148 E C 1.891 178.526 176.600 0.060 0.000 1.012 148 E CA 1.638 58.071 56.400 0.055 0.000 0.812 148 E CB -0.139 29.590 29.700 0.049 0.000 0.743 148 E HN 0.393 nan 8.360 nan 0.000 0.453 149 L N -0.880 120.403 121.223 0.100 0.000 2.478 149 L HA 0.109 4.450 4.340 0.002 0.000 0.223 149 L C 1.553 178.484 176.870 0.102 0.000 1.140 149 L CA 0.596 55.518 54.840 0.137 0.000 0.842 149 L CB 0.171 42.351 42.059 0.202 0.000 0.953 149 L HN 0.519 nan 8.230 nan 0.000 0.452 150 G N -1.593 107.231 108.800 0.040 0.000 2.138 150 G HA2 -0.300 3.662 3.960 0.002 0.000 0.193 150 G HA3 -0.300 3.662 3.960 0.002 0.000 0.193 150 G C 0.200 174.928 174.900 -0.286 0.000 0.998 150 G CA -0.198 44.822 45.100 -0.133 0.000 0.668 150 G HN 0.316 nan 8.290 nan 0.000 0.516 151 Y N -0.378 119.898 120.300 -0.040 0.000 2.445 151 Y HA 0.397 4.948 4.550 0.001 0.000 0.247 151 Y C 1.528 177.482 175.900 0.091 0.000 1.129 151 Y CA 0.031 58.102 58.100 -0.047 0.000 1.251 151 Y CB 0.549 38.854 38.460 -0.258 0.000 1.176 151 Y HN 0.311 nan 8.280 nan 0.000 0.522 152 Q N 1.662 121.601 119.800 0.232 0.000 2.478 152 Q HA 0.342 4.684 4.340 0.002 0.000 0.323 152 Q C 0.426 176.491 176.000 0.109 0.000 1.087 152 Q CA 1.507 57.417 55.803 0.179 0.000 1.056 152 Q CB -0.341 28.450 28.738 0.089 0.000 1.018 152 Q HN 0.554 nan 8.270 nan 0.000 0.387 153 G N 0.000 108.863 108.800 0.105 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.139 45.100 0.065 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925