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 2z6s_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 YQ 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 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 3.803 124.951 121.223 -0.125 0.000 2.426 2 L HA 0.528 4.871 4.340 0.006 0.000 0.271 2 L C 1.019 177.805 176.870 -0.141 0.000 1.169 2 L CA 0.838 55.471 54.840 -0.345 0.000 0.836 2 L CB 1.422 42.822 42.059 -1.098 0.000 1.112 2 L HN 0.922 nan 8.230 nan 0.000 0.465 3 S N 1.262 116.877 115.700 -0.142 0.000 2.614 3 S HA 0.185 4.658 4.470 0.006 0.000 0.265 3 S C 0.922 175.569 174.600 0.079 0.000 1.303 3 S CA -0.601 57.593 58.200 -0.010 0.000 1.000 3 S CB 0.812 63.995 63.200 -0.028 0.000 0.935 3 S HN 0.601 nan 8.310 nan 0.000 0.551 4 E N 1.658 121.950 120.200 0.154 0.000 2.085 4 E HA -0.087 4.267 4.350 0.006 0.000 0.194 4 E C 2.171 178.862 176.600 0.151 0.000 0.994 4 E CA 1.525 58.053 56.400 0.213 0.000 0.801 4 E CB -1.134 28.649 29.700 0.138 0.000 0.743 4 E HN 0.908 nan 8.360 nan 0.000 0.453 5 G N 1.221 110.061 108.800 0.067 0.000 2.442 5 G HA2 -0.288 3.675 3.960 0.006 0.000 0.219 5 G HA3 -0.288 3.675 3.960 0.006 0.000 0.219 5 G C 1.482 176.389 174.900 0.013 0.000 1.141 5 G CA 0.834 45.954 45.100 0.033 0.000 0.763 5 G HN 0.296 nan 8.290 nan 0.000 0.554 6 E N -0.439 119.730 120.200 -0.051 0.000 2.072 6 E HA -0.122 4.232 4.350 0.006 0.000 0.191 6 E C 2.215 178.750 176.600 -0.107 0.000 0.985 6 E CA 0.791 57.104 56.400 -0.146 0.000 0.801 6 E CB -0.210 29.319 29.700 -0.286 0.000 0.750 6 E HN 0.718 nan 8.360 nan 0.000 0.452 7 W N 1.422 122.734 121.300 0.021 0.000 2.363 7 W HA -0.171 4.497 4.660 0.012 0.000 0.296 7 W C 2.631 179.178 176.519 0.047 0.000 1.212 7 W CA 0.468 57.831 57.345 0.029 0.000 1.260 7 W CB -0.011 29.464 29.460 0.024 0.000 1.131 7 W HN 0.134 nan 8.180 nan 0.000 0.530 8 Q N 0.958 120.914 119.800 0.260 0.000 2.084 8 Q HA -0.201 4.143 4.340 0.006 0.000 0.202 8 Q C 2.001 178.107 176.000 0.178 0.000 0.978 8 Q CA 1.633 57.548 55.803 0.186 0.000 0.844 8 Q CB -0.621 28.183 28.738 0.111 0.000 0.898 8 Q HN 0.407 nan 8.270 nan 0.000 0.426 9 L N -0.172 121.128 121.223 0.128 0.000 2.046 9 L HA -0.185 4.159 4.340 0.006 0.000 0.208 9 L C 2.602 179.599 176.870 0.212 0.000 1.077 9 L CA 0.869 55.787 54.840 0.129 0.000 0.747 9 L CB -0.528 41.558 42.059 0.045 0.000 0.896 9 L HN 0.032 nan 8.230 nan 0.000 0.432 10 V N 0.160 120.194 119.914 0.201 0.000 2.261 10 V HA -0.295 3.828 4.120 0.006 0.000 0.246 10 V C 2.299 178.573 176.094 0.301 0.000 1.047 10 V CA 1.792 64.243 62.300 0.251 0.000 1.015 10 V CB -0.364 31.600 31.823 0.236 0.000 0.642 10 V HN 0.358 nan 8.190 nan 0.000 0.446 11 L N -0.939 120.460 121.223 0.295 0.000 2.313 11 L HA -0.102 4.242 4.340 0.006 0.000 0.214 11 L C 2.459 179.472 176.870 0.239 0.000 1.119 11 L CA 1.187 56.187 54.840 0.266 0.000 0.809 11 L CB -0.652 41.532 42.059 0.208 0.000 0.933 11 L HN 0.459 nan 8.230 nan 0.000 0.449 12 H N -0.516 118.639 119.070 0.141 0.000 2.326 12 H HA -0.152 4.408 4.556 0.005 0.000 0.301 12 H C 2.156 177.516 175.328 0.054 0.000 1.081 12 H CA 1.868 57.968 56.048 0.087 0.000 1.334 12 H CB 0.078 29.887 29.762 0.078 0.000 1.385 12 H HN 0.026 nan 8.280 nan 0.000 0.504 13 V N 0.361 120.353 119.914 0.130 0.000 2.427 13 V HA -0.176 3.947 4.120 0.006 0.000 0.248 13 V C 2.106 178.107 176.094 -0.154 0.000 1.051 13 V CA 1.723 64.002 62.300 -0.035 0.000 1.048 13 V CB -0.568 31.342 31.823 0.145 0.000 0.666 13 V HN 0.697 nan 8.190 nan 0.000 0.456 14 W N 0.488 121.708 121.300 -0.133 0.000 2.363 14 W HA -0.197 4.465 4.660 0.004 0.000 0.296 14 W C 2.276 178.669 176.519 -0.209 0.000 1.212 14 W CA 1.766 59.013 57.345 -0.163 0.000 1.260 14 W CB -0.271 29.147 29.460 -0.070 0.000 1.131 14 W HN 0.419 nan 8.180 nan 0.000 0.530 15 A N 0.643 123.401 122.820 -0.104 0.000 2.015 15 A HA -0.195 4.129 4.320 0.006 0.000 0.219 15 A C 1.960 179.345 177.584 -0.330 0.000 1.163 15 A CA 1.402 53.330 52.037 -0.182 0.000 0.646 15 A CB -0.519 18.404 19.000 -0.129 0.000 0.806 15 A HN 0.103 nan 8.150 nan 0.000 0.448 16 K N -0.171 119.955 120.400 -0.458 0.000 2.097 16 K HA -0.028 4.296 4.320 0.006 0.000 0.205 16 K C 1.912 178.149 176.600 -0.605 0.000 1.050 16 K CA 1.211 57.176 56.287 -0.538 0.000 0.938 16 K CB -0.929 31.089 32.500 -0.803 0.000 0.718 16 K HN 0.353 nan 8.250 nan 0.000 0.442 17 V N 2.166 121.558 119.914 -0.871 0.000 2.407 17 V HA -0.199 3.924 4.120 0.006 0.000 0.248 17 V C 1.919 177.510 176.094 -0.839 0.000 1.055 17 V CA 1.682 63.261 62.300 -1.202 0.000 1.049 17 V CB -0.467 30.307 31.823 -1.748 0.000 0.662 17 V HN 0.373 nan 8.190 nan 0.000 0.455 18 E N -0.018 119.797 120.200 -0.642 0.000 2.516 18 E HA 0.003 4.357 4.350 0.006 0.000 0.199 18 E C 2.086 178.561 176.600 -0.208 0.000 1.069 18 E CA 0.699 56.882 56.400 -0.363 0.000 0.876 18 E CB -0.098 29.460 29.700 -0.236 0.000 0.843 18 E HN 0.621 nan 8.360 nan 0.000 0.530 19 A N 1.304 124.007 122.820 -0.196 0.000 2.119 19 A HA -0.095 4.229 4.320 0.006 0.000 0.216 19 A C 0.998 178.558 177.584 -0.040 0.000 1.152 19 A CA 0.823 52.806 52.037 -0.090 0.000 0.708 19 A CB 0.352 19.316 19.000 -0.061 0.000 0.805 19 A HN 0.059 nan 8.150 nan 0.000 0.460 20 D N -1.202 119.185 120.400 -0.022 0.000 2.846 20 D HA 0.276 4.920 4.640 0.006 0.000 0.279 20 D C 0.720 177.077 176.300 0.096 0.000 1.222 20 D CA -0.199 53.837 54.000 0.060 0.000 0.769 20 D CB 0.211 41.078 40.800 0.111 0.000 1.299 20 D HN -0.113 nan 8.370 nan 0.000 0.537 21 V N 1.164 121.056 119.914 -0.036 0.000 2.287 21 V HA -0.196 3.928 4.120 0.006 0.000 0.248 21 V C 2.589 178.687 176.094 0.007 0.000 1.053 21 V CA 2.298 64.555 62.300 -0.071 0.000 1.027 21 V CB -0.641 31.141 31.823 -0.069 0.000 0.646 21 V HN 0.530 nan 8.190 nan 0.000 0.447 22 A N 0.413 123.239 122.820 0.010 0.000 1.930 22 A HA -0.054 4.269 4.320 0.006 0.000 0.217 22 A C 2.407 179.989 177.584 -0.003 0.000 1.175 22 A CA 1.817 53.856 52.037 0.004 0.000 0.627 22 A CB -1.150 17.850 19.000 0.000 0.000 0.815 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 G N -1.242 107.558 108.800 -0.000 0.000 2.422 23 G HA2 -0.209 3.754 3.960 0.006 0.000 0.218 23 G HA3 -0.209 3.754 3.960 0.006 0.000 0.218 23 G C 1.361 176.197 174.900 -0.107 0.000 1.146 23 G CA 1.278 46.337 45.100 -0.068 0.000 0.769 23 G HN 0.686 nan 8.290 nan 0.000 0.547 24 H N 0.082 119.087 119.070 -0.107 0.000 2.357 24 H HA 0.061 4.620 4.556 0.005 0.000 0.301 24 H C 2.824 178.089 175.328 -0.105 0.000 1.082 24 H CA 1.268 57.244 56.048 -0.119 0.000 1.342 24 H CB -0.329 29.335 29.762 -0.163 0.000 1.389 24 H HN 0.341 nan 8.280 nan 0.000 0.511 25 G N 0.149 108.968 108.800 0.030 0.000 2.422 25 G HA2 -0.273 3.691 3.960 0.006 0.000 0.218 25 G HA3 -0.273 3.691 3.960 0.006 0.000 0.218 25 G C 1.440 176.286 174.900 -0.090 0.000 1.146 25 G CA 0.691 45.774 45.100 -0.029 0.000 0.769 25 G HN 0.405 nan 8.290 nan 0.000 0.547 26 Q N 0.187 119.932 119.800 -0.092 0.000 2.020 26 Q HA -0.112 4.232 4.340 0.006 0.000 0.202 26 Q C 2.304 178.219 176.000 -0.141 0.000 0.982 26 Q CA 1.545 57.272 55.803 -0.126 0.000 0.838 26 Q CB -0.145 28.532 28.738 -0.101 0.000 0.899 26 Q HN 0.321 nan 8.270 nan 0.000 0.423 27 D N 0.497 120.826 120.400 -0.119 0.000 2.123 27 D HA -0.142 4.501 4.640 0.006 0.000 0.196 27 D C 1.827 178.064 176.300 -0.106 0.000 0.992 27 D CA 1.051 54.984 54.000 -0.111 0.000 0.833 27 D CB -0.170 40.558 40.800 -0.119 0.000 0.954 27 D HN 0.242 nan 8.370 nan 0.000 0.455 28 I N 0.253 120.767 120.570 -0.093 0.000 2.202 28 I HA -0.204 3.969 4.170 0.006 0.000 0.242 28 I C 2.346 178.346 176.117 -0.195 0.000 1.091 28 I CA 0.643 61.894 61.300 -0.081 0.000 1.368 28 I CB -0.101 37.885 38.000 -0.024 0.000 1.058 28 I HN -0.034 nan 8.210 nan 0.000 0.410 29 L N 0.258 121.294 121.223 -0.312 0.000 2.083 29 L HA -0.204 4.139 4.340 0.006 0.000 0.209 29 L C 2.490 178.863 176.870 -0.828 0.000 1.083 29 L CA 1.398 55.832 54.840 -0.677 0.000 0.752 29 L CB -0.431 41.183 42.059 -0.741 0.000 0.899 29 L HN 0.217 nan 8.230 nan 0.000 0.433 30 I N -0.441 119.876 120.570 -0.422 0.000 2.226 30 I HA -0.299 3.875 4.170 0.006 0.000 0.245 30 I C 2.832 178.856 176.117 -0.154 0.000 1.100 30 I CA 1.151 62.319 61.300 -0.219 0.000 1.374 30 I CB -0.268 37.659 38.000 -0.121 0.000 1.057 30 I HN 0.223 nan 8.210 nan 0.000 0.413 31 R N 0.998 121.407 120.500 -0.153 0.000 2.081 31 R HA -0.217 4.127 4.340 0.006 0.000 0.235 31 R C 2.346 178.596 176.300 -0.084 0.000 1.131 31 R CA 1.497 57.530 56.100 -0.111 0.000 0.960 31 R CB -0.338 29.908 30.300 -0.089 0.000 0.856 31 R HN 0.211 nan 8.270 nan 0.000 0.436 32 L N 0.126 121.281 121.223 -0.112 0.000 1.989 32 L HA -0.162 4.181 4.340 0.006 0.000 0.211 32 L C 1.827 178.761 176.870 0.107 0.000 1.071 32 L CA 1.842 56.681 54.840 -0.002 0.000 0.749 32 L CB -0.611 41.396 42.059 -0.086 0.000 0.890 32 L HN 0.139 nan 8.230 nan 0.000 0.431 33 F N -0.021 119.927 119.950 -0.004 0.000 2.186 33 F HA -0.118 4.412 4.527 0.006 0.000 0.299 33 F C 2.372 178.135 175.800 -0.060 0.000 1.090 33 F CA 0.908 58.895 58.000 -0.022 0.000 1.307 33 F CB -1.027 37.938 39.000 -0.058 0.000 1.019 33 F HN 0.112 nan 8.300 nan 0.000 0.489 34 K N -0.213 120.242 120.400 0.091 0.000 2.076 34 K HA 0.033 4.357 4.320 0.006 0.000 0.204 34 K C 2.173 178.702 176.600 -0.118 0.000 1.051 34 K CA 1.010 57.286 56.287 -0.017 0.000 0.949 34 K CB -0.849 31.624 32.500 -0.046 0.000 0.726 34 K HN 0.113 nan 8.250 nan 0.000 0.443 35 S N 0.225 115.813 115.700 -0.187 0.000 2.428 35 S HA -0.044 4.430 4.470 0.006 0.000 0.230 35 S C 0.367 174.475 174.600 -0.820 0.000 1.014 35 S CA 0.627 58.550 58.200 -0.461 0.000 0.957 35 S CB -0.045 62.878 63.200 -0.462 0.000 0.784 35 S HN 0.311 nan 8.310 nan 0.000 0.499 36 H N -0.576 118.379 119.070 -0.192 0.000 2.538 36 H HA 0.228 4.786 4.556 0.004 0.000 0.239 36 H C -2.520 172.743 175.328 -0.108 0.000 1.401 36 H CA -1.465 54.414 56.048 -0.282 0.000 1.499 36 H CB 0.918 30.337 29.762 -0.573 0.000 1.624 36 H HN 0.116 nan 8.280 nan 0.000 0.524 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.784 179.107 177.300 0.038 0.000 1.145 37 P CA 1.048 64.160 63.100 0.020 0.000 0.795 37 P CB 0.411 32.104 31.700 -0.011 0.000 0.775 38 E N -0.032 120.187 120.200 0.032 0.000 2.265 38 E HA -0.182 4.172 4.350 0.006 0.000 0.196 38 E C 1.418 178.058 176.600 0.066 0.000 0.996 38 E CA 2.022 58.462 56.400 0.066 0.000 0.832 38 E CB -1.630 28.135 29.700 0.108 0.000 0.756 38 E HN 0.326 nan 8.360 nan 0.000 0.491 39 T N -0.225 114.340 114.554 0.019 0.000 2.821 39 T HA -0.116 4.238 4.350 0.006 0.000 0.267 39 T C 2.014 176.949 174.700 0.393 0.000 1.046 39 T CA 1.015 63.230 62.100 0.193 0.000 1.139 39 T CB -0.443 68.606 68.868 0.301 0.000 0.871 39 T HN 0.145 nan 8.240 nan 0.000 0.454 40 L N 1.856 123.184 121.223 0.175 0.000 2.083 40 L HA 0.086 4.429 4.340 0.006 0.000 0.209 40 L C 2.468 179.370 176.870 0.054 0.000 1.083 40 L CA 2.011 56.732 54.840 -0.199 0.000 0.752 40 L CB -0.992 40.776 42.059 -0.485 0.000 0.899 40 L HN 0.344 nan 8.230 nan 0.000 0.433 41 E N -0.659 119.593 120.200 0.087 0.000 2.333 41 E HA -0.188 4.165 4.350 0.006 0.000 0.198 41 E C 1.742 178.407 176.600 0.108 0.000 1.007 41 E CA 0.815 57.268 56.400 0.089 0.000 0.845 41 E CB -0.005 29.748 29.700 0.090 0.000 0.766 41 E HN 0.291 nan 8.360 nan 0.000 0.507 42 K N -0.244 120.242 120.400 0.144 0.000 2.439 42 K HA -0.025 4.299 4.320 0.006 0.000 0.197 42 K C -0.366 176.119 176.600 -0.190 0.000 1.041 42 K CA 0.367 56.648 56.287 -0.010 0.000 0.970 42 K CB 0.022 32.502 32.500 -0.032 0.000 0.773 42 K HN 0.146 nan 8.250 nan 0.000 0.479 43 F N 1.510 121.473 119.950 0.022 0.000 2.293 43 F HA 0.150 4.679 4.527 0.005 0.000 0.370 43 F C 0.977 176.706 175.800 -0.119 0.000 1.090 43 F CA -0.773 57.195 58.000 -0.054 0.000 1.133 43 F CB 1.104 40.142 39.000 0.064 0.000 1.360 43 F HN -0.158 nan 8.300 nan 0.000 0.489 44 D N 1.125 121.524 120.400 -0.001 0.000 2.190 44 D HA -0.192 4.451 4.640 0.006 0.000 0.200 44 D C 2.281 178.538 176.300 -0.072 0.000 0.992 44 D CA 1.158 55.143 54.000 -0.025 0.000 0.854 44 D CB -0.033 40.741 40.800 -0.043 0.000 0.936 44 D HN 0.459 nan 8.370 nan 0.000 0.462 45 R N -0.801 119.556 120.500 -0.238 0.000 2.127 45 R HA -0.118 4.225 4.340 0.006 0.000 0.238 45 R C 1.047 177.117 176.300 -0.384 0.000 1.134 45 R CA 1.133 56.936 56.100 -0.495 0.000 0.975 45 R CB 0.002 29.604 30.300 -1.165 0.000 0.865 45 R HN 0.144 nan 8.270 nan 0.000 0.447 46 F N -0.484 119.493 119.950 0.045 0.000 2.784 46 F HA 0.191 4.722 4.527 0.006 0.000 0.323 46 F C 1.315 176.939 175.800 -0.294 0.000 1.085 46 F CA -0.258 57.632 58.000 -0.183 0.000 1.196 46 F CB 0.232 39.045 39.000 -0.311 0.000 1.053 46 F HN -0.050 nan 8.300 nan 0.000 0.578 47 K N 0.916 121.323 120.400 0.012 0.000 2.442 47 K HA -0.142 4.181 4.320 0.006 0.000 0.198 47 K C 1.572 178.157 176.600 -0.025 0.000 1.042 47 K CA 1.514 57.777 56.287 -0.040 0.000 0.958 47 K CB -0.864 31.642 32.500 0.010 0.000 0.766 47 K HN 0.428 nan 8.250 nan 0.000 0.474 48 H N 1.148 120.224 119.070 0.010 0.000 2.545 48 H HA 0.055 4.615 4.556 0.006 0.000 0.282 48 H C 0.300 175.635 175.328 0.012 0.000 1.020 48 H CA 0.065 56.120 56.048 0.010 0.000 1.243 48 H CB -0.469 29.303 29.762 0.017 0.000 1.377 48 H HN 0.129 nan 8.280 nan 0.000 0.581 49 L N 1.927 122.893 121.223 -0.430 0.000 2.360 49 L HA 0.103 4.447 4.340 0.006 0.000 0.276 49 L C 0.819 177.614 176.870 -0.125 0.000 1.121 49 L CA -0.217 54.454 54.840 -0.282 0.000 0.845 49 L CB 0.944 42.806 42.059 -0.328 0.000 1.143 49 L HN -0.017 nan 8.230 nan 0.000 0.452 50 K N 0.744 121.110 120.400 -0.056 0.000 2.425 50 K HA 0.186 4.509 4.320 0.006 0.000 0.201 50 K C 0.448 177.033 176.600 -0.024 0.000 1.128 50 K CA 0.282 56.551 56.287 -0.030 0.000 1.000 50 K CB 0.864 33.361 32.500 -0.005 0.000 0.961 50 K HN 0.757 nan 8.250 nan 0.000 0.555 51 T N -3.120 111.421 114.554 -0.022 0.000 2.906 51 T HA 0.325 4.678 4.350 0.006 0.000 0.295 51 T C 0.963 175.654 174.700 -0.016 0.000 1.075 51 T CA -0.728 61.363 62.100 -0.016 0.000 1.005 51 T CB 2.570 71.433 68.868 -0.009 0.000 1.136 51 T HN 0.004 nan 8.240 nan 0.000 0.498 52 E N 0.764 120.955 120.200 -0.015 0.000 2.077 52 E HA -0.118 4.236 4.350 0.006 0.000 0.193 52 E C 2.259 178.847 176.600 -0.019 0.000 0.989 52 E CA 1.471 57.861 56.400 -0.017 0.000 0.800 52 E CB -0.530 29.156 29.700 -0.023 0.000 0.746 52 E HN 0.780 nan 8.360 nan 0.000 0.452 53 A N 0.993 123.803 122.820 -0.016 0.000 1.908 53 A HA -0.256 4.068 4.320 0.006 0.000 0.218 53 A C 1.949 179.528 177.584 -0.007 0.000 1.181 53 A CA 1.831 53.861 52.037 -0.012 0.000 0.627 53 A CB -0.581 18.414 19.000 -0.008 0.000 0.818 53 A HN 0.360 nan 8.150 nan 0.000 0.445 54 E N -0.686 119.511 120.200 -0.004 0.000 2.077 54 E HA -0.188 4.165 4.350 0.006 0.000 0.193 54 E C 2.112 178.707 176.600 -0.009 0.000 0.989 54 E CA 1.508 57.911 56.400 0.005 0.000 0.800 54 E CB -0.285 29.420 29.700 0.007 0.000 0.746 54 E HN 0.687 nan 8.360 nan 0.000 0.452 55 M N 0.535 120.119 119.600 -0.028 0.000 2.080 55 M HA -0.182 4.301 4.480 0.006 0.000 0.260 55 M C 2.308 178.581 176.300 -0.045 0.000 1.068 55 M CA 1.258 56.533 55.300 -0.041 0.000 1.109 55 M CB -0.165 32.426 32.600 -0.015 0.000 1.342 55 M HN -0.139 nan 8.290 nan 0.000 0.405 56 K N 0.880 121.259 120.400 -0.036 0.000 2.209 56 K HA -0.019 4.304 4.320 0.006 0.000 0.204 56 K C 1.608 178.194 176.600 -0.023 0.000 1.048 56 K CA 1.522 57.786 56.287 -0.038 0.000 0.940 56 K CB -0.338 32.140 32.500 -0.036 0.000 0.729 56 K HN 0.302 nan 8.250 nan 0.000 0.451 57 A N -0.406 122.410 122.820 -0.006 0.000 2.208 57 A HA 0.093 4.416 4.320 0.006 0.000 0.209 57 A C 0.815 178.416 177.584 0.028 0.000 1.161 57 A CA 0.371 52.414 52.037 0.011 0.000 0.782 57 A CB -0.212 18.799 19.000 0.019 0.000 0.816 57 A HN 0.218 nan 8.150 nan 0.000 0.477 58 S N -0.030 115.686 115.700 0.027 0.000 2.416 58 S HA 0.263 4.736 4.470 0.006 0.000 0.287 58 S C 0.877 175.510 174.600 0.055 0.000 1.139 58 S CA -0.273 57.966 58.200 0.065 0.000 1.058 58 S CB 0.840 64.085 63.200 0.074 0.000 0.967 58 S HN 0.413 nan 8.310 nan 0.000 0.495 59 E N 3.870 124.115 120.200 0.075 0.000 2.150 59 E HA -0.097 4.257 4.350 0.006 0.000 0.193 59 E C 1.274 177.940 176.600 0.110 0.000 0.985 59 E CA 1.468 57.910 56.400 0.070 0.000 0.814 59 E CB -0.131 29.608 29.700 0.065 0.000 0.752 59 E HN 0.813 nan 8.360 nan 0.000 0.466 60 D N -0.390 120.114 120.400 0.173 0.000 2.117 60 D HA -0.155 4.489 4.640 0.006 0.000 0.197 60 D C 1.998 178.497 176.300 0.331 0.000 0.987 60 D CA 1.001 55.168 54.000 0.278 0.000 0.829 60 D CB -0.172 40.842 40.800 0.356 0.000 0.961 60 D HN 0.309 nan 8.370 nan 0.000 0.460 61 L N 0.221 121.527 121.223 0.139 0.000 2.046 61 L HA -0.159 4.185 4.340 0.006 0.000 0.208 61 L C 2.304 179.113 176.870 -0.101 0.000 1.077 61 L CA 1.506 56.164 54.840 -0.303 0.000 0.747 61 L CB -0.286 41.475 42.059 -0.497 0.000 0.896 61 L HN -0.041 nan 8.230 nan 0.000 0.432 62 K N 0.049 120.433 120.400 -0.027 0.000 2.057 62 K HA -0.279 4.045 4.320 0.006 0.000 0.207 62 K C 2.276 178.898 176.600 0.037 0.000 1.049 62 K CA 1.778 58.058 56.287 -0.011 0.000 0.931 62 K CB -0.079 32.420 32.500 -0.002 0.000 0.714 62 K HN 0.228 nan 8.250 nan 0.000 0.440 63 K N -0.435 120.021 120.400 0.092 0.000 2.032 63 K HA -0.246 4.077 4.320 0.006 0.000 0.209 63 K C 2.188 178.882 176.600 0.157 0.000 1.048 63 K CA 1.966 58.326 56.287 0.122 0.000 0.927 63 K CB -0.225 32.367 32.500 0.153 0.000 0.712 63 K HN 0.265 nan 8.250 nan 0.000 0.441 64 H N -0.506 118.645 119.070 0.135 0.000 2.387 64 H HA -0.010 4.550 4.556 0.005 0.000 0.299 64 H C 1.782 177.164 175.328 0.090 0.000 1.090 64 H CA 1.880 58.031 56.048 0.170 0.000 1.332 64 H CB -0.462 29.495 29.762 0.325 0.000 1.386 64 H HN 0.354 nan 8.280 nan 0.000 0.516 65 G N -0.185 108.598 108.800 -0.029 0.000 2.440 65 G HA2 -0.255 3.709 3.960 0.006 0.000 0.218 65 G HA3 -0.255 3.709 3.960 0.006 0.000 0.218 65 G C 1.846 176.708 174.900 -0.064 0.000 1.154 65 G CA 1.245 46.293 45.100 -0.087 0.000 0.767 65 G HN 0.384 nan 8.290 nan 0.000 0.552 66 V N 0.886 120.786 119.914 -0.024 0.000 2.343 66 V HA -0.195 3.928 4.120 0.006 0.000 0.247 66 V C 3.158 179.248 176.094 -0.007 0.000 1.051 66 V CA 2.370 64.669 62.300 -0.002 0.000 1.036 66 V CB -0.962 30.873 31.823 0.019 0.000 0.654 66 V HN 0.399 nan 8.190 nan 0.000 0.451 67 T N 0.039 114.574 114.554 -0.032 0.000 2.684 67 T HA -0.189 4.164 4.350 0.006 0.000 0.267 67 T C 1.930 176.598 174.700 -0.054 0.000 1.036 67 T CA 1.802 63.884 62.100 -0.029 0.000 1.148 67 T CB -0.274 68.581 68.868 -0.023 0.000 0.863 67 T HN 0.290 nan 8.240 nan 0.000 0.436 68 V N 1.427 121.251 119.914 -0.151 0.000 2.295 68 V HA -0.092 4.031 4.120 0.006 0.000 0.246 68 V C 2.487 178.587 176.094 0.010 0.000 1.049 68 V CA 1.483 63.741 62.300 -0.069 0.000 1.024 68 V CB -0.629 31.138 31.823 -0.093 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 L N 0.428 121.678 121.223 0.045 0.000 2.156 69 L HA -0.122 4.221 4.340 0.006 0.000 0.208 69 L C 2.781 179.772 176.870 0.202 0.000 1.095 69 L CA 1.818 56.764 54.840 0.176 0.000 0.770 69 L CB -1.204 40.952 42.059 0.161 0.000 0.914 69 L HN 0.581 nan 8.230 nan 0.000 0.439 70 T N -1.868 112.751 114.554 0.108 0.000 2.708 70 T HA -0.166 4.187 4.350 0.006 0.000 0.266 70 T C 2.016 176.753 174.700 0.062 0.000 1.037 70 T CA 1.057 63.215 62.100 0.096 0.000 1.146 70 T CB -0.439 68.466 68.868 0.062 0.000 0.865 70 T HN 0.313 nan 8.240 nan 0.000 0.435 71 A N 1.478 124.321 122.820 0.038 0.000 1.902 71 A HA 0.125 4.448 4.320 0.006 0.000 0.217 71 A C 2.336 179.888 177.584 -0.054 0.000 1.181 71 A CA 1.493 53.539 52.037 0.014 0.000 0.623 71 A CB -0.916 18.107 19.000 0.038 0.000 0.818 71 A HN 0.438 nan 8.150 nan 0.000 0.443 72 L N 0.157 121.319 121.223 -0.101 0.000 2.046 72 L HA -0.012 4.331 4.340 0.006 0.000 0.208 72 L C 2.400 179.010 176.870 -0.433 0.000 1.077 72 L CA 2.274 56.931 54.840 -0.305 0.000 0.747 72 L CB -1.086 40.763 42.059 -0.351 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -1.078 107.548 108.800 -0.290 0.000 2.440 73 G HA2 -0.273 3.690 3.960 0.006 0.000 0.218 73 G HA3 -0.273 3.690 3.960 0.006 0.000 0.218 73 G C 1.605 176.366 174.900 -0.231 0.000 1.154 73 G CA 0.824 45.699 45.100 -0.376 0.000 0.767 73 G HN 0.631 nan 8.290 nan 0.000 0.552 74 A N 0.542 123.303 122.820 -0.098 0.000 1.933 74 A HA 0.066 4.389 4.320 0.006 0.000 0.218 74 A C 2.396 179.930 177.584 -0.083 0.000 1.175 74 A CA 1.252 53.252 52.037 -0.061 0.000 0.628 74 A CB -0.308 18.683 19.000 -0.014 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.406 120.099 120.570 -0.108 0.000 2.163 75 I HA -0.244 3.929 4.170 0.006 0.000 0.240 75 I C 2.345 178.413 176.117 -0.082 0.000 1.081 75 I CA 1.139 62.404 61.300 -0.058 0.000 1.353 75 I CB -0.315 37.639 38.000 -0.076 0.000 1.054 75 I HN 0.277 nan 8.210 nan 0.000 0.407 76 L N 0.384 121.474 121.223 -0.221 0.000 2.083 76 L HA -0.222 4.122 4.340 0.006 0.000 0.209 76 L C 2.304 179.034 176.870 -0.233 0.000 1.083 76 L CA 1.467 56.192 54.840 -0.192 0.000 0.752 76 L CB -0.575 41.248 42.059 -0.393 0.000 0.899 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N -0.294 119.979 120.400 -0.211 0.000 2.442 77 K HA -0.082 4.242 4.320 0.006 0.000 0.198 77 K C 1.743 178.215 176.600 -0.213 0.000 1.042 77 K CA 0.503 56.686 56.287 -0.174 0.000 0.958 77 K CB 0.104 32.547 32.500 -0.096 0.000 0.766 77 K HN 0.124 nan 8.250 nan 0.000 0.474 78 K N 0.871 121.149 120.400 -0.203 0.000 2.418 78 K HA 0.015 4.338 4.320 0.006 0.000 0.195 78 K C -0.095 176.289 176.600 -0.360 0.000 1.035 78 K CA 0.355 56.535 56.287 -0.179 0.000 1.003 78 K CB 0.216 32.691 32.500 -0.042 0.000 0.793 78 K HN 0.073 nan 8.250 nan 0.000 0.494 79 K N -0.077 119.863 120.400 -0.766 0.000 3.150 79 K HA -0.254 4.070 4.320 0.006 0.000 0.267 79 K C 0.696 176.736 176.600 -0.933 0.000 1.028 79 K CA 0.222 55.478 56.287 -1.718 0.000 0.753 79 K CB -1.878 29.722 32.500 -1.500 0.000 1.288 79 K HN 0.493 nan 8.250 nan 0.000 0.473 80 G N 0.012 108.484 108.800 -0.547 0.000 2.358 80 G HA2 -0.317 3.646 3.960 0.006 0.000 0.224 80 G HA3 -0.317 3.646 3.960 0.006 0.000 0.224 80 G C -0.001 174.402 174.900 -0.828 0.000 1.073 80 G CA 0.194 44.976 45.100 -0.530 0.000 0.635 80 G HN 0.577 nan 8.290 nan 0.000 0.509 81 H N 2.032 120.876 119.070 -0.376 0.000 2.768 81 H HA 0.230 4.790 4.556 0.007 0.000 0.219 81 H C 1.134 176.386 175.328 -0.127 0.000 1.898 81 H CA 0.810 56.719 56.048 -0.233 0.000 1.313 81 H CB -0.864 28.804 29.762 -0.157 0.000 1.701 81 H HN 0.867 nan 8.280 nan 0.000 0.534 82 H N 0.032 119.110 119.070 0.013 0.000 2.486 82 H HA 0.079 4.637 4.556 0.005 0.000 0.284 82 H C 0.948 176.291 175.328 0.024 0.000 1.103 82 H CA -0.273 55.784 56.048 0.015 0.000 1.089 82 H CB 0.554 30.325 29.762 0.014 0.000 1.603 82 H HN 0.354 nan 8.280 nan 0.000 0.557 83 E N 1.519 121.853 120.200 0.223 0.000 2.110 83 E HA -0.157 4.196 4.350 0.006 0.000 0.193 83 E C 1.956 178.617 176.600 0.101 0.000 0.988 83 E CA 1.100 57.599 56.400 0.164 0.000 0.804 83 E CB -0.262 29.500 29.700 0.102 0.000 0.745 83 E HN 0.503 nan 8.360 nan 0.000 0.458 84 A N 1.459 124.329 122.820 0.084 0.000 1.930 84 A HA -0.163 4.160 4.320 0.006 0.000 0.217 84 A C 1.961 179.578 177.584 0.056 0.000 1.175 84 A CA 1.532 53.603 52.037 0.058 0.000 0.627 84 A CB -0.321 18.707 19.000 0.046 0.000 0.815 84 A HN 0.178 nan 8.150 nan 0.000 0.443 85 E N 0.126 120.367 120.200 0.067 0.000 2.152 85 E HA -0.019 4.335 4.350 0.006 0.000 0.192 85 E C 1.766 178.389 176.600 0.039 0.000 0.983 85 E CA 0.734 57.166 56.400 0.053 0.000 0.818 85 E CB -0.250 29.482 29.700 0.054 0.000 0.758 85 E HN 0.619 nan 8.360 nan 0.000 0.467 86 L N 0.396 121.632 121.223 0.021 0.000 2.341 86 L HA 0.016 4.360 4.340 0.006 0.000 0.214 86 L C 2.309 179.184 176.870 0.009 0.000 1.115 86 L CA 0.561 55.388 54.840 -0.023 0.000 0.820 86 L CB -0.230 41.766 42.059 -0.105 0.000 0.944 86 L HN 0.084 nan 8.230 nan 0.000 0.452 87 K N 1.045 121.463 120.400 0.030 0.000 2.009 87 K HA -0.163 4.161 4.320 0.006 0.000 0.210 87 K C -0.522 176.103 176.600 0.042 0.000 1.049 87 K CA 1.644 57.951 56.287 0.034 0.000 0.929 87 K CB -0.704 31.816 32.500 0.034 0.000 0.714 87 K HN 0.166 nan 8.250 nan 0.000 0.440 88 P HA -0.151 nan 4.420 nan 0.000 0.219 88 P C 1.515 178.875 177.300 0.100 0.000 1.150 88 P CA 0.913 64.050 63.100 0.061 0.000 0.814 88 P CB -0.023 31.715 31.700 0.064 0.000 0.787 89 L N 0.273 121.560 121.223 0.106 0.000 2.017 89 L HA -0.067 4.276 4.340 0.006 0.000 0.208 89 L C 2.528 179.503 176.870 0.175 0.000 1.073 89 L CA 2.151 57.076 54.840 0.141 0.000 0.745 89 L CB -1.514 40.573 42.059 0.047 0.000 0.894 89 L HN -0.098 nan 8.230 nan 0.000 0.432 90 A N -1.178 121.706 122.820 0.108 0.000 1.902 90 A HA -0.228 4.095 4.320 0.006 0.000 0.217 90 A C 2.142 179.810 177.584 0.140 0.000 1.181 90 A CA 1.709 53.862 52.037 0.194 0.000 0.623 90 A CB -0.572 18.511 19.000 0.137 0.000 0.818 90 A HN 0.645 nan 8.150 nan 0.000 0.443 91 Q N 0.211 120.047 119.800 0.060 0.000 2.050 91 Q HA -0.173 4.171 4.340 0.006 0.000 0.202 91 Q C 2.570 178.523 176.000 -0.079 0.000 0.980 91 Q CA 2.101 57.887 55.803 -0.028 0.000 0.840 91 Q CB -0.592 28.133 28.738 -0.021 0.000 0.898 91 Q HN 0.841 nan 8.270 nan 0.000 0.424 92 S N -0.055 115.640 115.700 -0.008 0.000 2.383 92 S HA -0.158 4.316 4.470 0.006 0.000 0.227 92 S C 1.674 176.123 174.600 -0.251 0.000 1.026 92 S CA 1.189 59.284 58.200 -0.174 0.000 0.981 92 S CB -0.420 62.742 63.200 -0.065 0.000 0.818 92 S HN 0.382 nan 8.310 nan 0.000 0.472 93 H N 1.690 120.757 119.070 -0.006 0.000 2.428 93 H HA 0.412 4.971 4.556 0.006 0.000 0.296 93 H C 2.440 177.663 175.328 -0.175 0.000 1.062 93 H CA 1.127 57.242 56.048 0.112 0.000 1.350 93 H CB -0.512 29.431 29.762 0.303 0.000 1.403 93 H HN 0.576 nan 8.280 nan 0.000 0.533 94 A N -0.125 122.463 122.820 -0.386 0.000 1.872 94 A HA -0.132 4.192 4.320 0.006 0.000 0.214 94 A C 2.390 179.408 177.584 -0.945 0.000 1.187 94 A CA 2.040 53.422 52.037 -1.092 0.000 0.614 94 A CB -0.730 17.590 19.000 -1.133 0.000 0.826 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 T N -3.654 110.564 114.554 -0.559 0.000 3.037 95 T HA 0.170 4.524 4.350 0.006 0.000 0.252 95 T C 1.689 176.164 174.700 -0.375 0.000 1.073 95 T CA 1.165 63.001 62.100 -0.441 0.000 1.091 95 T CB 0.147 68.837 68.868 -0.298 0.000 0.935 95 T HN 0.419 nan 8.240 nan 0.000 0.488 96 K N -0.235 119.907 120.400 -0.429 0.000 2.225 96 K HA 0.105 4.429 4.320 0.006 0.000 0.204 96 K C 2.099 178.485 176.600 -0.357 0.000 1.047 96 K CA 0.178 56.212 56.287 -0.421 0.000 0.970 96 K CB 0.194 32.353 32.500 -0.569 0.000 0.939 96 K HN 0.282 nan 8.250 nan 0.000 0.472 97 H N 0.514 119.423 119.070 -0.267 0.000 2.535 97 H HA 0.098 4.657 4.556 0.005 0.000 0.273 97 H C 0.345 175.534 175.328 -0.231 0.000 0.983 97 H CA 1.243 57.125 56.048 -0.277 0.000 1.238 97 H CB 0.229 29.748 29.762 -0.404 0.000 1.412 97 H HN 0.291 nan 8.280 nan 0.000 0.562 98 K N 1.131 121.411 120.400 -0.200 0.000 3.393 98 K HA -0.137 4.187 4.320 0.006 0.000 0.272 98 K C -0.249 176.344 176.600 -0.011 0.000 1.004 98 K CA 0.972 57.119 56.287 -0.233 0.000 0.764 98 K CB -3.064 29.348 32.500 -0.148 0.000 1.373 98 K HN 0.192 nan 8.250 nan 0.000 0.458 99 I N 1.033 121.656 120.570 0.088 0.000 2.307 99 I HA 0.353 4.526 4.170 0.006 0.000 0.289 99 I C -2.191 174.110 176.117 0.307 0.000 1.021 99 I CA -3.140 58.265 61.300 0.176 0.000 1.224 99 I CB 1.076 39.274 38.000 0.330 0.000 1.376 99 I HN 0.128 nan 8.210 nan 0.000 0.470 100 P HA 0.186 nan 4.420 nan 0.000 0.272 100 P C 1.349 178.599 177.300 -0.083 0.000 1.223 100 P CA -0.374 62.653 63.100 -0.122 0.000 0.784 100 P CB 1.113 32.542 31.700 -0.452 0.000 0.923 101 I N 1.313 121.795 120.570 -0.145 0.000 2.248 101 I HA -0.251 3.923 4.170 0.006 0.000 0.248 101 I C 2.047 178.040 176.117 -0.207 0.000 1.107 101 I CA 1.881 63.026 61.300 -0.258 0.000 1.373 101 I CB -1.240 36.563 38.000 -0.327 0.000 1.055 101 I HN 0.470 nan 8.210 nan 0.000 0.418 102 K N 0.756 121.018 120.400 -0.230 0.000 2.160 102 K HA -0.217 4.107 4.320 0.006 0.000 0.206 102 K C 2.039 178.286 176.600 -0.588 0.000 1.047 102 K CA 1.527 57.588 56.287 -0.377 0.000 0.930 102 K CB -0.312 32.011 32.500 -0.296 0.000 0.720 102 K HN 0.198 nan 8.250 nan 0.000 0.450 103 Y N 0.368 120.399 120.300 -0.449 0.000 2.373 103 Y HA -0.014 4.538 4.550 0.004 0.000 0.293 103 Y C 1.763 177.615 175.900 -0.080 0.000 1.129 103 Y CA 0.482 58.432 58.100 -0.251 0.000 1.226 103 Y CB -0.431 38.091 38.460 0.105 0.000 1.000 103 Y HN 0.004 nan 8.280 nan 0.000 0.549 104 L N -0.321 120.953 121.223 0.084 0.000 2.141 104 L HA -0.173 4.170 4.340 0.006 0.000 0.209 104 L C 2.416 179.327 176.870 0.069 0.000 1.094 104 L CA 1.452 56.362 54.840 0.117 0.000 0.763 104 L CB -0.443 41.649 42.059 0.054 0.000 0.908 104 L HN 0.204 nan 8.230 nan 0.000 0.437 105 E N 0.504 120.660 120.200 -0.073 0.000 2.077 105 E HA -0.221 4.132 4.350 0.006 0.000 0.193 105 E C 2.210 178.846 176.600 0.060 0.000 0.989 105 E CA 1.333 57.703 56.400 -0.050 0.000 0.800 105 E CB 0.012 29.624 29.700 -0.146 0.000 0.746 105 E HN 0.308 nan 8.360 nan 0.000 0.452 106 F N 0.999 120.927 119.950 -0.038 0.000 2.134 106 F HA -0.142 4.386 4.527 0.001 0.000 0.299 106 F C 2.404 178.204 175.800 0.001 0.000 1.097 106 F CA 0.732 58.636 58.000 -0.160 0.000 1.264 106 F CB -0.833 37.886 39.000 -0.469 0.000 1.001 106 F HN 0.123 nan 8.300 nan 0.000 0.479 107 I N -0.865 119.850 120.570 0.241 0.000 2.546 107 I HA -0.246 3.928 4.170 0.006 0.000 0.255 107 I C 2.210 178.418 176.117 0.151 0.000 1.163 107 I CA 0.813 62.225 61.300 0.187 0.000 1.457 107 I CB -0.205 37.912 38.000 0.194 0.000 1.092 107 I HN 0.009 nan 8.210 nan 0.000 0.434 108 S N 0.708 116.498 115.700 0.150 0.000 2.370 108 S HA -0.234 4.240 4.470 0.006 0.000 0.226 108 S C 1.691 176.383 174.600 0.154 0.000 1.033 108 S CA 1.622 59.900 58.200 0.130 0.000 1.011 108 S CB -0.301 62.975 63.200 0.127 0.000 0.852 108 S HN 0.538 nan 8.310 nan 0.000 0.457 109 E N 1.351 121.657 120.200 0.176 0.000 2.077 109 E HA -0.099 4.254 4.350 0.006 0.000 0.193 109 E C 2.363 179.080 176.600 0.196 0.000 0.989 109 E CA 1.034 57.551 56.400 0.194 0.000 0.800 109 E CB -0.275 29.556 29.700 0.218 0.000 0.746 109 E HN 0.521 nan 8.360 nan 0.000 0.452 110 A N 1.138 124.059 122.820 0.168 0.000 1.902 110 A HA -0.170 4.153 4.320 0.006 0.000 0.217 110 A C 2.193 179.864 177.584 0.145 0.000 1.181 110 A CA 1.082 53.199 52.037 0.133 0.000 0.623 110 A CB -0.588 18.459 19.000 0.078 0.000 0.818 110 A HN 0.132 nan 8.150 nan 0.000 0.443 111 I N -0.385 120.265 120.570 0.132 0.000 2.163 111 I HA -0.285 3.889 4.170 0.006 0.000 0.243 111 I C 2.314 178.507 176.117 0.126 0.000 1.085 111 I CA 1.528 62.904 61.300 0.126 0.000 1.347 111 I CB -0.318 37.761 38.000 0.132 0.000 1.044 111 I HN 0.298 nan 8.210 nan 0.000 0.408 112 I N -0.257 120.424 120.570 0.185 0.000 2.226 112 I HA -0.332 3.841 4.170 0.006 0.000 0.245 112 I C 2.620 178.890 176.117 0.256 0.000 1.100 112 I CA 1.482 62.935 61.300 0.256 0.000 1.374 112 I CB -0.491 37.700 38.000 0.319 0.000 1.057 112 I HN 0.277 nan 8.210 nan 0.000 0.413 113 H N 0.454 119.618 119.070 0.158 0.000 2.293 113 H HA -0.154 4.404 4.556 0.004 0.000 0.300 113 H C 2.187 177.562 175.328 0.079 0.000 1.082 113 H CA 2.127 58.259 56.048 0.139 0.000 1.308 113 H CB -0.044 29.771 29.762 0.089 0.000 1.375 113 H HN 0.030 nan 8.280 nan 0.000 0.495 114 V N 0.143 120.134 119.914 0.127 0.000 2.407 114 V HA -0.218 3.905 4.120 0.006 0.000 0.248 114 V C 2.412 178.450 176.094 -0.093 0.000 1.055 114 V CA 1.451 63.752 62.300 0.003 0.000 1.049 114 V CB -0.569 31.269 31.823 0.026 0.000 0.662 114 V HN 0.317 nan 8.190 nan 0.000 0.455 115 L N -0.594 120.550 121.223 -0.133 0.000 2.083 115 L HA -0.189 4.154 4.340 0.006 0.000 0.209 115 L C 2.361 179.071 176.870 -0.267 0.000 1.083 115 L CA 2.076 56.721 54.840 -0.325 0.000 0.752 115 L CB -1.065 40.464 42.059 -0.883 0.000 0.899 115 L HN 0.442 nan 8.230 nan 0.000 0.433 116 H N -2.157 116.799 119.070 -0.191 0.000 2.389 116 H HA -0.134 4.425 4.556 0.005 0.000 0.299 116 H C 2.457 177.740 175.328 -0.075 0.000 1.081 116 H CA 0.966 57.076 56.048 0.102 0.000 1.345 116 H CB 0.482 30.372 29.762 0.213 0.000 1.393 116 H HN 0.312 nan 8.280 nan 0.000 0.520 117 S N 0.086 115.704 115.700 -0.136 0.000 2.368 117 S HA -0.111 4.363 4.470 0.006 0.000 0.225 117 S C 2.082 176.547 174.600 -0.224 0.000 1.030 117 S CA 1.108 59.179 58.200 -0.216 0.000 0.999 117 S CB -0.002 63.065 63.200 -0.223 0.000 0.844 117 S HN 0.434 nan 8.310 nan 0.000 0.459 118 R N -0.855 119.444 120.500 -0.335 0.000 2.173 118 R HA 0.140 4.484 4.340 0.006 0.000 0.208 118 R C 0.275 176.144 176.300 -0.718 0.000 1.035 118 R CA 0.731 56.470 56.100 -0.602 0.000 1.004 118 R CB 0.098 29.873 30.300 -0.875 0.000 0.917 118 R HN 0.482 nan 8.270 nan 0.000 0.462 119 H N -0.578 118.498 119.070 0.010 0.000 2.716 119 H HA 0.176 4.735 4.556 0.005 0.000 0.230 119 H C -2.023 173.406 175.328 0.169 0.000 1.401 119 H CA -1.641 54.441 56.048 0.056 0.000 1.168 119 H CB 0.963 30.733 29.762 0.014 0.000 1.935 119 H HN 0.082 nan 8.280 nan 0.000 0.538 120 P HA -0.103 nan 4.420 nan 0.000 0.217 120 P C 1.779 179.236 177.300 0.261 0.000 1.150 120 P CA 1.222 64.515 63.100 0.320 0.000 0.832 120 P CB -0.007 31.788 31.700 0.160 0.000 0.787 121 G N -0.139 108.775 108.800 0.190 0.000 2.509 121 G HA2 -0.150 3.814 3.960 0.006 0.000 0.218 121 G HA3 -0.150 3.814 3.960 0.006 0.000 0.218 121 G C 1.001 176.010 174.900 0.180 0.000 1.124 121 G CA 0.530 45.723 45.100 0.155 0.000 0.776 121 G HN 0.242 nan 8.290 nan 0.000 0.547 122 D N -1.077 119.471 120.400 0.247 0.000 2.501 122 D HA 0.160 4.803 4.640 0.006 0.000 0.224 122 D C -0.591 175.928 176.300 0.365 0.000 1.202 122 D CA -0.323 53.850 54.000 0.287 0.000 0.829 122 D CB 0.570 41.539 40.800 0.283 0.000 1.023 122 D HN 0.239 nan 8.370 nan 0.000 0.499 123 F N 1.134 121.144 119.950 0.100 0.000 2.556 123 F HA 0.324 4.856 4.527 0.008 0.000 0.384 123 F C 0.754 176.487 175.800 -0.111 0.000 1.493 123 F CA -0.699 57.310 58.000 0.015 0.000 1.119 123 F CB 0.527 39.559 39.000 0.052 0.000 1.280 123 F HN -0.204 nan 8.300 nan 0.000 0.525 124 G N 0.397 109.142 108.800 -0.091 0.000 2.631 124 G HA2 0.341 4.305 3.960 0.006 0.000 0.271 124 G HA3 0.341 4.305 3.960 0.006 0.000 0.271 124 G C 1.115 175.827 174.900 -0.312 0.000 1.302 124 G CA 0.031 45.044 45.100 -0.144 0.000 1.002 124 G HN 0.473 nan 8.290 nan 0.000 0.519 125 A N -0.578 122.114 122.820 -0.213 0.000 1.940 125 A HA -0.090 4.234 4.320 0.006 0.000 0.219 125 A C 2.034 179.481 177.584 -0.228 0.000 1.176 125 A CA 2.303 54.205 52.037 -0.225 0.000 0.631 125 A CB -0.501 18.426 19.000 -0.122 0.000 0.814 125 A HN 0.548 nan 8.150 nan 0.000 0.446 126 D N 0.095 120.394 120.400 -0.169 0.000 2.097 126 D HA -0.069 4.575 4.640 0.006 0.000 0.195 126 D C 2.245 178.437 176.300 -0.180 0.000 0.989 126 D CA 1.699 55.613 54.000 -0.142 0.000 0.827 126 D CB -0.502 40.242 40.800 -0.094 0.000 0.966 126 D HN 0.428 nan 8.370 nan 0.000 0.456 127 A N 0.618 123.307 122.820 -0.217 0.000 1.930 127 A HA -0.217 4.106 4.320 0.006 0.000 0.217 127 A C 2.120 179.414 177.584 -0.483 0.000 1.175 127 A CA 1.436 53.339 52.037 -0.224 0.000 0.627 127 A CB -0.599 18.341 19.000 -0.099 0.000 0.815 127 A HN 0.225 nan 8.150 nan 0.000 0.443 128 Q N -0.652 118.633 119.800 -0.857 0.000 2.084 128 Q HA -0.111 4.233 4.340 0.006 0.000 0.202 128 Q C 2.203 178.005 176.000 -0.331 0.000 0.978 128 Q CA 1.356 56.631 55.803 -0.880 0.000 0.844 128 Q CB -0.484 27.795 28.738 -0.765 0.000 0.898 128 Q HN 0.667 nan 8.270 nan 0.000 0.426 129 G N 0.655 109.303 108.800 -0.253 0.000 2.422 129 G HA2 -0.211 3.753 3.960 0.006 0.000 0.218 129 G HA3 -0.211 3.753 3.960 0.006 0.000 0.218 129 G C 1.501 176.323 174.900 -0.130 0.000 1.146 129 G CA 0.801 45.812 45.100 -0.148 0.000 0.769 129 G HN 0.414 nan 8.290 nan 0.000 0.547 130 A N 0.395 123.130 122.820 -0.142 0.000 1.877 130 A HA -0.016 4.307 4.320 0.006 0.000 0.216 130 A C 2.320 179.836 177.584 -0.115 0.000 1.186 130 A CA 2.267 54.215 52.037 -0.148 0.000 0.620 130 A CB -0.381 18.544 19.000 -0.124 0.000 0.822 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 M N 0.656 120.252 119.600 -0.008 0.000 2.117 131 M HA -0.130 4.353 4.480 0.006 0.000 0.262 131 M C 1.538 177.870 176.300 0.054 0.000 1.065 131 M CA 1.948 57.306 55.300 0.098 0.000 1.114 131 M CB -1.016 31.799 32.600 0.359 0.000 1.361 131 M HN 0.558 nan 8.290 nan 0.000 0.408 132 N N -0.423 118.294 118.700 0.029 0.000 2.061 132 N HA -0.235 4.509 4.740 0.006 0.000 0.193 132 N C 1.720 177.223 175.510 -0.012 0.000 1.030 132 N CA 1.609 54.673 53.050 0.022 0.000 0.856 132 N CB -0.222 38.262 38.487 -0.004 0.000 1.023 132 N HN 0.390 nan 8.380 nan 0.000 0.424 133 K N 0.752 121.110 120.400 -0.069 0.000 2.097 133 K HA -0.072 4.251 4.320 0.006 0.000 0.206 133 K C 2.007 178.541 176.600 -0.110 0.000 1.049 133 K CA 1.139 57.363 56.287 -0.104 0.000 0.933 133 K CB -0.052 32.345 32.500 -0.172 0.000 0.717 133 K HN 0.145 nan 8.250 nan 0.000 0.442 134 A N 0.983 123.714 122.820 -0.149 0.000 1.902 134 A HA -0.112 4.211 4.320 0.006 0.000 0.217 134 A C 2.031 179.658 177.584 0.072 0.000 1.181 134 A CA 1.239 53.222 52.037 -0.090 0.000 0.623 134 A CB -0.504 18.449 19.000 -0.077 0.000 0.818 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 L N -0.932 120.323 121.223 0.053 0.000 2.240 135 L HA -0.100 4.244 4.340 0.006 0.000 0.211 135 L C 2.492 179.460 176.870 0.164 0.000 1.106 135 L CA 0.898 55.802 54.840 0.107 0.000 0.793 135 L CB -0.511 41.588 42.059 0.067 0.000 0.927 135 L HN 0.452 nan 8.230 nan 0.000 0.446 136 E N 0.263 120.515 120.200 0.087 0.000 2.077 136 E HA -0.260 4.093 4.350 0.006 0.000 0.193 136 E C 2.128 178.771 176.600 0.072 0.000 0.989 136 E CA 1.179 57.614 56.400 0.060 0.000 0.800 136 E CB -0.112 29.598 29.700 0.017 0.000 0.746 136 E HN 0.258 nan 8.360 nan 0.000 0.452 137 L N 0.710 121.994 121.223 0.101 0.000 2.046 137 L HA -0.163 4.180 4.340 0.006 0.000 0.208 137 L C 2.142 179.129 176.870 0.195 0.000 1.077 137 L CA 1.479 56.406 54.840 0.145 0.000 0.747 137 L CB -0.645 41.530 42.059 0.194 0.000 0.896 137 L HN 0.067 nan 8.230 nan 0.000 0.432 138 F N 0.622 120.603 119.950 0.052 0.000 2.065 138 F HA -0.283 4.246 4.527 0.003 0.000 0.298 138 F C 2.574 178.319 175.800 -0.093 0.000 1.112 138 F CA 2.058 60.016 58.000 -0.069 0.000 1.212 138 F CB -0.377 38.575 39.000 -0.080 0.000 0.975 138 F HN 0.029 nan 8.300 nan 0.000 0.476 139 R N 0.334 120.771 120.500 -0.106 0.000 2.081 139 R HA -0.186 4.157 4.340 0.006 0.000 0.235 139 R C 2.419 178.579 176.300 -0.233 0.000 1.131 139 R CA 1.661 57.609 56.100 -0.252 0.000 0.960 139 R CB -0.584 29.665 30.300 -0.086 0.000 0.856 139 R HN 0.356 nan 8.270 nan 0.000 0.436 140 K N 0.968 121.298 120.400 -0.115 0.000 2.032 140 K HA -0.198 4.126 4.320 0.006 0.000 0.209 140 K C 1.218 177.758 176.600 -0.100 0.000 1.048 140 K CA 2.123 58.359 56.287 -0.085 0.000 0.927 140 K CB -0.013 32.472 32.500 -0.025 0.000 0.712 140 K HN 0.018 nan 8.250 nan 0.000 0.441 141 D N 0.605 120.953 120.400 -0.087 0.000 2.149 141 D HA -0.071 4.572 4.640 0.006 0.000 0.201 141 D C 1.981 178.191 176.300 -0.150 0.000 0.972 141 D CA 0.911 54.875 54.000 -0.061 0.000 0.835 141 D CB -0.067 40.774 40.800 0.068 0.000 0.966 141 D HN 0.302 nan 8.370 nan 0.000 0.476 142 I N 1.118 121.497 120.570 -0.317 0.000 2.226 142 I HA -0.247 3.927 4.170 0.006 0.000 0.245 142 I C 2.410 178.349 176.117 -0.296 0.000 1.100 142 I CA 0.952 62.042 61.300 -0.350 0.000 1.374 142 I CB -0.209 37.420 38.000 -0.619 0.000 1.057 142 I HN -0.073 nan 8.210 nan 0.000 0.413 143 A N 0.781 123.401 122.820 -0.334 0.000 1.940 143 A HA -0.181 4.143 4.320 0.006 0.000 0.219 143 A C 2.530 180.073 177.584 -0.069 0.000 1.176 143 A CA 1.872 53.753 52.037 -0.260 0.000 0.631 143 A CB -0.740 18.129 19.000 -0.219 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.446 144 A N -0.093 122.695 122.820 -0.053 0.000 1.930 144 A HA -0.138 4.186 4.320 0.006 0.000 0.217 144 A C 2.103 179.713 177.584 0.043 0.000 1.175 144 A CA 1.663 53.699 52.037 -0.002 0.000 0.627 144 A CB -0.359 18.637 19.000 -0.007 0.000 0.815 144 A HN 0.561 nan 8.150 nan 0.000 0.443 145 K N -1.494 118.942 120.400 0.061 0.000 2.057 145 K HA -0.116 4.208 4.320 0.006 0.000 0.206 145 K C 1.858 178.575 176.600 0.196 0.000 1.050 145 K CA 1.416 57.767 56.287 0.105 0.000 0.935 145 K CB -0.402 32.155 32.500 0.095 0.000 0.715 145 K HN 0.500 nan 8.250 nan 0.000 0.439 146 Y N 2.020 122.327 120.300 0.013 0.000 2.165 146 Y HA -0.224 4.331 4.550 0.008 0.000 0.286 146 Y C 2.464 178.393 175.900 0.048 0.000 1.155 146 Y CA 1.122 59.266 58.100 0.073 0.000 1.164 146 Y CB -0.467 38.047 38.460 0.089 0.000 0.978 146 Y HN 0.046 nan 8.280 nan 0.000 0.513 147 K N 0.563 121.068 120.400 0.175 0.000 2.057 147 K HA -0.244 4.079 4.320 0.006 0.000 0.207 147 K C 2.161 178.798 176.600 0.062 0.000 1.049 147 K CA 1.668 58.006 56.287 0.086 0.000 0.931 147 K CB -0.217 32.308 32.500 0.042 0.000 0.714 147 K HN 0.411 nan 8.250 nan 0.000 0.440 148 E N 0.689 120.924 120.200 0.059 0.000 2.070 148 E HA -0.214 4.139 4.350 0.006 0.000 0.197 148 E C 1.757 178.374 176.600 0.028 0.000 1.004 148 E CA 1.382 57.804 56.400 0.036 0.000 0.805 148 E CB -0.081 29.639 29.700 0.033 0.000 0.744 148 E HN 0.392 nan 8.360 nan 0.000 0.451 149 L N -0.540 120.703 121.223 0.034 0.000 2.599 149 L HA 0.138 4.481 4.340 0.006 0.000 0.230 149 L C 1.359 178.237 176.870 0.015 0.000 1.141 149 L CA 0.443 55.285 54.840 0.004 0.000 0.877 149 L CB 0.124 42.161 42.059 -0.037 0.000 1.009 149 L HN 0.473 nan 8.230 nan 0.000 0.447 150 G N -0.586 108.240 108.800 0.045 0.000 2.132 150 G HA2 -0.362 3.601 3.960 0.006 0.000 0.228 150 G HA3 -0.362 3.601 3.960 0.006 0.000 0.228 150 G C 0.245 175.205 174.900 0.100 0.000 1.000 150 G CA 0.200 45.329 45.100 0.049 0.000 0.693 150 G HN 0.475 nan 8.290 nan 0.000 0.515 151 Y N 0.170 120.437 120.300 -0.054 0.000 2.557 151 Y HA 0.533 5.088 4.550 0.007 0.000 0.247 151 Y C 0.812 176.757 175.900 0.074 0.000 1.164 151 Y CA 1.875 59.934 58.100 -0.068 0.000 1.218 151 Y CB 0.637 38.922 38.460 -0.292 0.000 1.210 151 Y HN 1.385 nan 8.280 nan 0.000 0.529 152 Q N 0.000 119.819 119.800 0.032 0.000 2.315 152 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 152 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 152 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481