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 1el6_1_A DATA FIRST_RESID 12 DATA SEQUENCE SRLADFLGFR PKTGDIDVMN RQSVGSVTIS QLAKGFYEPN IESAINDVHN DATA SEQUENCE FSIKDVGTII TNKTGVSPEG VSQTDYWAFS GTVTDDSLPP GSPITVLVFG DATA SEQUENCE LPVSATTGMT AIEFVAKVRV ALQEAIASFT AINSYKDHPT DGSKLEVTYL DATA SEQUENCE DNQKHVLSTY STYGITISQE IISESKPGYG TWNLLGAQTV TLDNQQTPTV DATA SEQUENCE FYHFERTA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.684 174.600 0.140 0.000 1.055 12 S CA 0.000 58.268 58.200 0.114 0.000 1.107 12 S CB 0.000 63.316 63.200 0.194 0.000 0.593 13 R N 0.778 121.357 120.500 0.131 0.000 2.171 13 R HA 0.575 4.915 4.340 -0.000 0.000 0.171 13 R C 1.088 177.463 176.300 0.125 0.000 1.662 13 R CA 0.260 56.413 56.100 0.089 0.000 1.323 13 R CB -1.059 29.266 30.300 0.043 0.000 1.180 13 R HN 0.682 nan 8.270 nan 0.000 0.474 14 L N -0.792 120.504 121.223 0.122 0.000 2.753 14 L HA 0.338 4.678 4.340 -0.000 0.000 0.238 14 L C 2.066 178.986 176.870 0.083 0.000 1.028 14 L CA 0.665 55.582 54.840 0.129 0.000 0.966 14 L CB -0.126 41.958 42.059 0.041 0.000 1.681 14 L HN 0.145 nan 8.230 nan 0.000 0.511 15 A N 0.282 123.103 122.820 0.002 0.000 1.958 15 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 15 A C 1.732 179.200 177.584 -0.193 0.000 1.178 15 A CA 2.305 54.297 52.037 -0.075 0.000 0.642 15 A CB -0.569 18.387 19.000 -0.073 0.000 0.816 15 A HN 0.423 nan 8.150 nan 0.000 0.453 16 D N -1.449 118.790 120.400 -0.269 0.000 2.263 16 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 16 D C 0.513 176.174 176.300 -1.065 0.000 0.971 16 D CA 1.030 54.671 54.000 -0.599 0.000 0.867 16 D CB -0.130 40.214 40.800 -0.760 0.000 0.929 16 D HN 0.582 nan 8.370 nan 0.000 0.492 17 F N 0.011 119.615 119.950 -0.576 0.000 2.654 17 F HA 0.281 4.808 4.527 -0.000 0.000 0.303 17 F C 0.479 175.778 175.800 -0.835 0.000 1.099 17 F CA -0.219 57.171 58.000 -1.017 0.000 1.270 17 F CB 0.357 39.090 39.000 -0.445 0.000 1.024 17 F HN -0.305 nan 8.300 nan 0.000 0.548 18 L N 0.554 121.540 121.223 -0.395 0.000 2.287 18 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 18 L C 0.854 177.730 176.870 0.009 0.000 1.022 18 L CA -0.924 53.851 54.840 -0.108 0.000 0.814 18 L CB 1.205 43.249 42.059 -0.024 0.000 1.217 18 L HN 0.123 nan 8.230 nan 0.000 0.420 19 G N 2.026 110.938 108.800 0.186 0.000 2.491 19 G HA2 0.218 4.178 3.960 -0.000 0.000 0.238 19 G HA3 0.218 4.178 3.960 -0.000 0.000 0.238 19 G C -1.222 173.832 174.900 0.257 0.000 1.277 19 G CA 0.057 45.331 45.100 0.290 0.000 0.851 19 G HN 0.420 nan 8.290 nan 0.000 0.573 20 F N 1.676 121.686 119.950 0.100 0.000 2.547 20 F HA 0.546 5.073 4.527 -0.000 0.000 0.316 20 F C 0.197 176.032 175.800 0.059 0.000 1.121 20 F CA -1.431 56.605 58.000 0.059 0.000 0.911 20 F CB 1.932 40.956 39.000 0.040 0.000 1.179 20 F HN 0.459 nan 8.300 nan 0.000 0.443 21 R N 7.746 127.810 120.500 -0.726 0.000 2.210 21 R HA 0.400 4.740 4.340 -0.000 0.000 0.338 21 R C -2.498 173.419 176.300 -0.637 0.000 1.062 21 R CA -1.662 54.140 56.100 -0.495 0.000 0.902 21 R CB 0.458 30.552 30.300 -0.344 0.000 1.050 21 R HN 0.422 nan 8.270 nan 0.000 0.461 22 P HA 0.024 nan 4.420 nan 0.000 0.272 22 P C -1.222 176.061 177.300 -0.027 0.000 1.223 22 P CA -0.268 62.832 63.100 -0.001 0.000 0.784 22 P CB 0.831 32.598 31.700 0.111 0.000 0.923 23 K N 1.452 121.883 120.400 0.052 0.000 2.368 23 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 23 K C 0.215 176.835 176.600 0.033 0.000 1.035 23 K CA -0.334 55.975 56.287 0.037 0.000 0.973 23 K CB 0.115 32.662 32.500 0.078 0.000 0.957 23 K HN 0.545 nan 8.250 nan 0.000 0.474 24 T N 1.535 116.097 114.554 0.013 0.000 2.902 24 T HA 0.220 4.570 4.350 -0.000 0.000 0.301 24 T C 1.122 175.834 174.700 0.021 0.000 1.012 24 T CA 0.171 62.279 62.100 0.014 0.000 1.151 24 T CB 0.755 69.626 68.868 0.004 0.000 0.946 24 T HN 0.897 nan 8.240 nan 0.000 0.542 25 G N 2.297 111.111 108.800 0.023 0.000 2.184 25 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 25 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 25 G C -0.081 174.837 174.900 0.030 0.000 0.975 25 G CA 0.147 45.260 45.100 0.023 0.000 0.642 25 G HN 1.113 nan 8.290 nan 0.000 0.536 26 D N 0.676 121.103 120.400 0.044 0.000 2.383 26 D HA 0.409 5.049 4.640 -0.000 0.000 0.252 26 D C 1.472 177.809 176.300 0.061 0.000 1.166 26 D CA 0.283 54.319 54.000 0.059 0.000 0.879 26 D CB 0.012 40.866 40.800 0.091 0.000 1.164 26 D HN 0.801 nan 8.370 nan 0.000 0.462 27 I N -0.220 120.379 120.570 0.049 0.000 3.597 27 I HA 0.307 4.477 4.170 -0.000 0.000 0.323 27 I C 0.225 176.367 176.117 0.043 0.000 1.535 27 I CA -0.534 60.794 61.300 0.047 0.000 1.028 27 I CB 0.771 38.788 38.000 0.027 0.000 1.354 27 I HN 0.008 nan 8.210 nan 0.000 0.544 28 D N 1.787 122.219 120.400 0.054 0.000 2.263 28 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 28 D C 1.017 177.379 176.300 0.104 0.000 0.971 28 D CA 1.067 55.059 54.000 -0.013 0.000 0.867 28 D CB 0.292 41.044 40.800 -0.080 0.000 0.929 28 D HN 0.267 nan 8.370 nan 0.000 0.492 29 V N 2.808 122.861 119.914 0.232 0.000 2.387 29 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 29 V C 0.801 176.973 176.094 0.130 0.000 1.054 29 V CA -0.141 62.315 62.300 0.259 0.000 0.967 29 V CB 0.644 32.574 31.823 0.178 0.000 1.036 29 V HN 0.184 nan 8.190 nan 0.000 0.481 30 M N 4.160 123.830 119.600 0.116 0.000 2.503 30 M HA -0.235 4.245 4.480 -0.000 0.000 0.199 30 M C 0.938 177.260 176.300 0.036 0.000 0.466 30 M CA 0.598 55.934 55.300 0.061 0.000 0.510 30 M CB -1.916 30.713 32.600 0.050 0.000 1.858 30 M HN 0.987 nan 8.290 nan 0.000 0.799 31 N N -1.251 117.465 118.700 0.026 0.000 2.708 31 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 31 N C 0.837 176.360 175.510 0.021 0.000 1.123 31 N CA 1.440 54.498 53.050 0.013 0.000 0.739 31 N CB -0.477 38.012 38.487 0.004 0.000 1.113 31 N HN 0.609 nan 8.380 nan 0.000 0.561 32 R N 0.045 120.565 120.500 0.033 0.000 2.444 32 R HA 0.144 4.484 4.340 -0.000 0.000 0.201 32 R C 1.108 177.431 176.300 0.039 0.000 0.861 32 R CA 0.778 56.897 56.100 0.031 0.000 1.034 32 R CB 0.564 30.881 30.300 0.028 0.000 1.347 32 R HN 0.670 nan 8.270 nan 0.000 0.659 33 Q N -0.519 119.314 119.800 0.055 0.000 2.615 33 Q HA 0.510 4.850 4.340 -0.000 0.000 0.298 33 Q C -1.120 174.933 176.000 0.089 0.000 1.023 33 Q CA -0.745 55.095 55.803 0.062 0.000 0.768 33 Q CB 1.606 30.377 28.738 0.055 0.000 1.500 33 Q HN -0.228 nan 8.270 nan 0.000 0.441 34 S N 0.426 116.183 115.700 0.094 0.000 2.592 34 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 34 S C 0.100 174.788 174.600 0.148 0.000 1.326 34 S CA -0.735 57.542 58.200 0.127 0.000 1.024 34 S CB 1.141 64.416 63.200 0.124 0.000 0.921 34 S HN 0.402 nan 8.310 nan 0.000 0.527 35 V N 2.521 122.547 119.914 0.187 0.000 2.617 35 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 35 V C 1.464 177.634 176.094 0.127 0.000 1.040 35 V CA 1.731 64.107 62.300 0.127 0.000 1.149 35 V CB -0.036 31.878 31.823 0.152 0.000 0.914 35 V HN 1.283 nan 8.190 nan 0.000 0.487 36 G N 3.756 112.547 108.800 -0.015 0.000 2.194 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 36 G C 0.398 175.358 174.900 0.100 0.000 0.987 36 G CA 0.076 45.181 45.100 0.007 0.000 0.635 36 G HN 0.763 nan 8.290 nan 0.000 0.520 37 S N 0.084 115.836 115.700 0.087 0.000 2.558 37 S HA 0.342 4.812 4.470 -0.000 0.000 0.288 37 S C 0.928 175.556 174.600 0.046 0.000 1.318 37 S CA 0.261 58.506 58.200 0.076 0.000 1.056 37 S CB 1.842 65.078 63.200 0.060 0.000 0.853 37 S HN 1.242 nan 8.310 nan 0.000 0.505 38 V N 4.069 124.015 119.914 0.052 0.000 2.814 38 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 38 V C 0.713 176.802 176.094 -0.007 0.000 1.089 38 V CA 0.876 63.194 62.300 0.029 0.000 1.212 38 V CB 0.673 32.508 31.823 0.020 0.000 0.912 38 V HN 1.100 nan 8.190 nan 0.000 0.497 39 T N 3.462 117.995 114.554 -0.035 0.000 2.910 39 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 39 T C 0.832 175.490 174.700 -0.070 0.000 1.050 39 T CA -0.114 61.957 62.100 -0.048 0.000 1.011 39 T CB 1.265 70.098 68.868 -0.058 0.000 1.195 39 T HN 0.501 nan 8.240 nan 0.000 0.540 40 I N 1.242 121.776 120.570 -0.061 0.000 2.335 40 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 40 I C 2.415 178.482 176.117 -0.083 0.000 1.129 40 I CA 1.597 62.856 61.300 -0.068 0.000 1.402 40 I CB -0.733 37.240 38.000 -0.046 0.000 1.069 40 I HN 0.765 nan 8.210 nan 0.000 0.424 41 S N -0.134 115.516 115.700 -0.084 0.000 2.382 41 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 41 S C 1.848 176.368 174.600 -0.132 0.000 1.027 41 S CA 1.474 59.617 58.200 -0.094 0.000 0.991 41 S CB -0.205 62.939 63.200 -0.094 0.000 0.823 41 S HN 0.544 nan 8.310 nan 0.000 0.469 42 Q N 0.791 120.501 119.800 -0.151 0.000 2.137 42 Q HA 0.209 4.549 4.340 -0.000 0.000 0.198 42 Q C 2.137 178.012 176.000 -0.209 0.000 0.960 42 Q CA 0.686 56.374 55.803 -0.191 0.000 0.847 42 Q CB -0.340 28.338 28.738 -0.100 0.000 0.915 42 Q HN 0.424 nan 8.270 nan 0.000 0.448 43 L N -0.000 121.073 121.223 -0.250 0.000 2.012 43 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 43 L C 2.241 178.962 176.870 -0.247 0.000 1.073 43 L CA 1.221 55.816 54.840 -0.408 0.000 0.748 43 L CB -0.764 41.120 42.059 -0.291 0.000 0.891 43 L HN 0.232 nan 8.230 nan 0.000 0.431 44 A N -0.228 122.514 122.820 -0.130 0.000 2.125 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 44 A C 2.086 179.663 177.584 -0.012 0.000 1.156 44 A CA 1.404 53.408 52.037 -0.054 0.000 0.671 44 A CB -0.280 18.697 19.000 -0.039 0.000 0.794 44 A HN 0.397 nan 8.150 nan 0.000 0.459 45 K N -1.874 118.513 120.400 -0.022 0.000 2.358 45 K HA 0.301 4.621 4.320 -0.000 0.000 0.197 45 K C 0.862 177.593 176.600 0.218 0.000 1.025 45 K CA 0.430 56.779 56.287 0.104 0.000 1.104 45 K CB 0.365 32.898 32.500 0.055 0.000 0.855 45 K HN 0.566 nan 8.250 nan 0.000 0.531 46 G N 1.682 110.534 108.800 0.087 0.000 2.131 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 46 G C -0.437 174.621 174.900 0.265 0.000 0.990 46 G CA -0.397 44.821 45.100 0.196 0.000 0.671 46 G HN 0.271 nan 8.290 nan 0.000 0.521 47 F N 0.617 120.485 119.950 -0.136 0.000 2.444 47 F HA 0.713 5.240 4.527 -0.000 0.000 0.342 47 F C 0.587 176.236 175.800 -0.251 0.000 1.121 47 F CA -1.510 56.465 58.000 -0.043 0.000 0.997 47 F CB 1.158 40.070 39.000 -0.146 0.000 1.130 47 F HN -0.010 nan 8.300 nan 0.000 0.454 48 Y N 2.174 122.176 120.300 -0.496 0.000 2.531 48 Y HA 0.317 4.867 4.550 -0.000 0.000 0.249 48 Y C 0.157 175.868 175.900 -0.314 0.000 1.168 48 Y CA -0.383 57.540 58.100 -0.294 0.000 1.226 48 Y CB -0.002 38.341 38.460 -0.196 0.000 1.177 48 Y HN 0.427 nan 8.280 nan 0.000 0.527 49 E N 1.528 121.461 120.200 -0.445 0.000 2.249 49 E HA 0.311 4.661 4.350 -0.000 0.000 0.263 49 E C -2.569 174.113 176.600 0.137 0.000 0.950 49 E CA -2.558 53.751 56.400 -0.151 0.000 0.827 49 E CB 0.889 30.460 29.700 -0.215 0.000 1.220 49 E HN -0.172 nan 8.360 nan 0.000 0.411 50 P HA -0.046 nan 4.420 nan 0.000 0.267 50 P C -1.219 176.276 177.300 0.326 0.000 1.200 50 P CA 0.224 63.454 63.100 0.217 0.000 0.772 50 P CB 0.319 32.142 31.700 0.205 0.000 0.855 51 N N 0.332 119.188 118.700 0.260 0.000 2.732 51 N HA 0.328 5.068 4.740 -0.000 0.000 0.259 51 N C 0.695 176.226 175.510 0.035 0.000 1.402 51 N CA -0.933 52.235 53.050 0.195 0.000 0.829 51 N CB 0.407 38.942 38.487 0.080 0.000 1.495 51 N HN 0.066 nan 8.380 nan 0.000 0.511 52 I N -0.693 119.874 120.570 -0.005 0.000 2.226 52 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 52 I C 2.284 178.288 176.117 -0.188 0.000 1.100 52 I CA 1.494 62.721 61.300 -0.123 0.000 1.374 52 I CB -0.270 37.709 38.000 -0.036 0.000 1.057 52 I HN 0.772 nan 8.210 nan 0.000 0.413 53 E N 1.054 121.160 120.200 -0.157 0.000 2.049 53 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 53 E C 2.261 178.763 176.600 -0.165 0.000 1.007 53 E CA 2.196 58.504 56.400 -0.154 0.000 0.809 53 E CB -0.289 29.311 29.700 -0.167 0.000 0.749 53 E HN 0.276 nan 8.360 nan 0.000 0.450 54 S N -0.805 114.800 115.700 -0.159 0.000 2.368 54 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 54 S C 2.052 176.516 174.600 -0.227 0.000 1.030 54 S CA 1.503 59.610 58.200 -0.155 0.000 0.999 54 S CB -0.630 62.512 63.200 -0.097 0.000 0.844 54 S HN 0.464 nan 8.310 nan 0.000 0.459 55 A N 1.537 124.151 122.820 -0.343 0.000 1.883 55 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 55 A C 2.154 179.498 177.584 -0.399 0.000 1.186 55 A CA 1.645 53.363 52.037 -0.533 0.000 0.624 55 A CB -0.845 17.405 19.000 -1.251 0.000 0.822 55 A HN 0.639 nan 8.150 nan 0.000 0.444 56 I N -0.002 120.378 120.570 -0.318 0.000 2.226 56 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 56 I C 2.044 178.060 176.117 -0.169 0.000 1.100 56 I CA 1.161 62.332 61.300 -0.216 0.000 1.374 56 I CB -0.513 37.391 38.000 -0.161 0.000 1.057 56 I HN 0.308 nan 8.210 nan 0.000 0.413 57 N N 0.889 119.492 118.700 -0.161 0.000 2.166 57 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 57 N C 1.419 176.788 175.510 -0.234 0.000 1.019 57 N CA 1.326 54.300 53.050 -0.128 0.000 0.856 57 N CB -0.405 38.007 38.487 -0.127 0.000 0.993 57 N HN 0.362 nan 8.380 nan 0.000 0.426 58 D N 0.389 120.588 120.400 -0.335 0.000 2.097 58 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 58 D C 2.047 177.756 176.300 -0.985 0.000 0.984 58 D CA 0.636 54.284 54.000 -0.586 0.000 0.826 58 D CB -0.197 40.304 40.800 -0.499 0.000 0.973 58 D HN 0.012 nan 8.370 nan 0.000 0.460 59 V N 0.735 120.269 119.914 -0.633 0.000 2.515 59 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 59 V C 2.333 178.309 176.094 -0.197 0.000 1.058 59 V CA 1.540 63.577 62.300 -0.438 0.000 1.064 59 V CB -0.681 31.053 31.823 -0.148 0.000 0.675 59 V HN 0.375 nan 8.190 nan 0.000 0.461 60 H N 0.308 119.213 119.070 -0.275 0.000 2.352 60 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 60 H C 2.247 177.471 175.328 -0.173 0.000 1.097 60 H CA 1.525 57.461 56.048 -0.188 0.000 1.311 60 H CB 0.225 29.885 29.762 -0.171 0.000 1.377 60 H HN 0.346 nan 8.280 nan 0.000 0.504 61 N N 0.239 118.796 118.700 -0.238 0.000 2.381 61 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 61 N C 1.391 176.942 175.510 0.068 0.000 1.025 61 N CA 0.915 53.844 53.050 -0.202 0.000 0.888 61 N CB -0.186 38.164 38.487 -0.230 0.000 0.965 61 N HN 0.481 nan 8.380 nan 0.000 0.438 62 F N 0.039 119.977 119.950 -0.020 0.000 2.473 62 F HA 0.011 4.538 4.527 -0.000 0.000 0.294 62 F C 2.256 178.063 175.800 0.012 0.000 1.103 62 F CA 0.126 58.125 58.000 -0.002 0.000 1.442 62 F CB 0.192 39.197 39.000 0.007 0.000 1.097 62 F HN 0.042 nan 8.300 nan 0.000 0.547 63 S N -0.378 115.434 115.700 0.185 0.000 2.524 63 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 63 S C 0.462 175.055 174.600 -0.012 0.000 0.987 63 S CA -0.069 58.193 58.200 0.104 0.000 0.909 63 S CB -0.168 63.074 63.200 0.070 0.000 0.781 63 S HN -0.007 nan 8.310 nan 0.000 0.521 64 I N 3.256 123.789 120.570 -0.062 0.000 2.312 64 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 64 I C -0.232 175.910 176.117 0.041 0.000 1.008 64 I CA -0.526 60.645 61.300 -0.216 0.000 1.226 64 I CB 1.054 38.923 38.000 -0.218 0.000 1.371 64 I HN 0.049 nan 8.210 nan 0.000 0.468 65 K N 4.379 124.928 120.400 0.248 0.000 2.218 65 K HA 0.230 4.550 4.320 -0.000 0.000 0.276 65 K C -0.306 176.401 176.600 0.178 0.000 1.022 65 K CA -0.726 55.714 56.287 0.254 0.000 0.946 65 K CB 1.000 33.729 32.500 0.380 0.000 1.000 65 K HN 0.382 nan 8.250 nan 0.000 0.468 66 D N 0.843 121.301 120.400 0.096 0.000 2.449 66 D HA -0.031 4.609 4.640 -0.000 0.000 0.236 66 D C 0.165 176.458 176.300 -0.011 0.000 1.149 66 D CA -0.095 53.925 54.000 0.035 0.000 0.878 66 D CB 0.544 41.356 40.800 0.021 0.000 1.198 66 D HN 0.020 nan 8.370 nan 0.000 0.446 67 V N 1.463 121.345 119.914 -0.053 0.000 2.694 67 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 67 V C 1.631 177.674 176.094 -0.086 0.000 1.054 67 V CA 1.599 63.827 62.300 -0.119 0.000 1.161 67 V CB 0.645 32.410 31.823 -0.097 0.000 0.916 67 V HN 0.949 nan 8.190 nan 0.000 0.490 68 G N 3.537 112.271 108.800 -0.111 0.000 2.213 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 68 G C 0.337 175.233 174.900 -0.006 0.000 0.992 68 G CA 0.030 45.101 45.100 -0.050 0.000 0.632 68 G HN 0.757 nan 8.290 nan 0.000 0.511 69 T N 2.627 117.185 114.554 0.006 0.000 2.918 69 T HA 0.537 4.887 4.350 -0.000 0.000 0.302 69 T C 0.451 175.287 174.700 0.225 0.000 1.045 69 T CA 0.218 62.386 62.100 0.113 0.000 1.114 69 T CB 1.307 70.285 68.868 0.182 0.000 0.965 69 T HN 0.201 nan 8.240 nan 0.000 0.540 70 I N 3.103 123.815 120.570 0.236 0.000 2.377 70 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 70 I C 0.152 176.465 176.117 0.326 0.000 0.987 70 I CA -0.757 60.719 61.300 0.293 0.000 1.185 70 I CB 1.268 39.348 38.000 0.134 0.000 1.341 70 I HN 0.552 nan 8.210 nan 0.000 0.455 71 I N 4.866 125.667 120.570 0.384 0.000 2.433 71 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 71 I C -0.160 176.131 176.117 0.291 0.000 1.001 71 I CA -0.288 61.125 61.300 0.188 0.000 1.119 71 I CB 2.257 40.148 38.000 -0.182 0.000 1.289 71 I HN 0.482 nan 8.210 nan 0.000 0.438 72 T N 5.419 120.119 114.554 0.243 0.000 2.829 72 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 72 T C -0.657 174.187 174.700 0.241 0.000 0.999 72 T CA -0.745 61.541 62.100 0.309 0.000 0.983 72 T CB 1.361 70.417 68.868 0.313 0.000 0.968 72 T HN 0.766 nan 8.240 nan 0.000 0.446 73 N N 0.721 119.597 118.700 0.293 0.000 2.853 73 N HA 0.430 5.170 4.740 -0.000 0.000 0.258 73 N C -0.426 175.258 175.510 0.290 0.000 1.444 73 N CA -1.082 52.111 53.050 0.238 0.000 0.837 73 N CB 1.254 39.816 38.487 0.127 0.000 1.489 73 N HN 0.285 nan 8.380 nan 0.000 0.529 74 K N -1.185 119.328 120.400 0.188 0.000 2.358 74 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 74 K C 0.559 177.283 176.600 0.206 0.000 1.030 74 K CA 0.636 57.013 56.287 0.149 0.000 1.097 74 K CB 0.392 32.871 32.500 -0.035 0.000 0.862 74 K HN 0.792 nan 8.250 nan 0.000 0.534 75 T N -3.262 111.371 114.554 0.131 0.000 3.044 75 T HA 0.119 4.469 4.350 -0.000 0.000 0.255 75 T C 1.559 176.175 174.700 -0.141 0.000 1.073 75 T CA 0.699 62.804 62.100 0.008 0.000 1.125 75 T CB 0.306 69.157 68.868 -0.029 0.000 0.908 75 T HN 0.224 nan 8.240 nan 0.000 0.480 76 G N 0.889 109.604 108.800 -0.140 0.000 2.159 76 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 76 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 76 G C 0.038 174.945 174.900 0.012 0.000 0.977 76 G CA 0.012 44.914 45.100 -0.330 0.000 0.652 76 G HN 0.735 nan 8.290 nan 0.000 0.531 77 V N 1.266 121.132 119.914 -0.080 0.000 2.498 77 V HA 0.601 4.721 4.120 -0.000 0.000 0.279 77 V C 1.259 177.060 176.094 -0.489 0.000 1.048 77 V CA 0.286 62.478 62.300 -0.180 0.000 0.967 77 V CB 1.591 33.313 31.823 -0.168 0.000 0.988 77 V HN 0.622 nan 8.190 nan 0.000 0.473 78 S N 5.709 121.127 115.700 -0.470 0.000 2.560 78 S HA 0.168 4.638 4.470 -0.000 0.000 0.284 78 S C -1.425 172.765 174.600 -0.683 0.000 1.327 78 S CA -0.756 56.995 58.200 -0.749 0.000 1.055 78 S CB 0.919 63.968 63.200 -0.252 0.000 0.868 78 S HN 0.631 nan 8.310 nan 0.000 0.506 79 P HA 0.042 nan 4.420 nan 0.000 0.230 79 P C -0.246 176.674 177.300 -0.635 0.000 1.158 79 P CA 0.475 63.028 63.100 -0.912 0.000 0.769 79 P CB 0.051 30.786 31.700 -1.609 0.000 0.807 80 E N 0.112 120.084 120.200 -0.380 0.000 2.437 80 E HA 0.226 4.576 4.350 -0.000 0.000 0.263 80 E C 1.017 177.557 176.600 -0.100 0.000 1.030 80 E CA -0.170 56.168 56.400 -0.102 0.000 0.934 80 E CB 0.216 29.935 29.700 0.032 0.000 0.943 80 E HN 0.089 nan 8.360 nan 0.000 0.444 81 G N 0.715 109.502 108.800 -0.022 0.000 2.562 81 G HA2 0.430 4.390 3.960 -0.000 0.000 0.275 81 G HA3 0.430 4.390 3.960 -0.000 0.000 0.275 81 G C -0.820 174.084 174.900 0.006 0.000 1.196 81 G CA -0.482 44.615 45.100 -0.006 0.000 0.908 81 G HN 0.306 nan 8.290 nan 0.000 0.524 82 V N 0.057 119.975 119.914 0.007 0.000 2.686 82 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 82 V C 0.061 176.177 176.094 0.038 0.000 1.065 82 V CA -0.852 61.457 62.300 0.014 0.000 0.894 82 V CB 1.769 33.588 31.823 -0.007 0.000 1.004 82 V HN 0.797 nan 8.190 nan 0.000 0.424 83 S N 2.772 118.506 115.700 0.057 0.000 2.592 83 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 83 S C -0.112 174.548 174.600 0.101 0.000 1.326 83 S CA -0.340 57.922 58.200 0.104 0.000 1.024 83 S CB 1.085 64.356 63.200 0.119 0.000 0.921 83 S HN 0.806 nan 8.310 nan 0.000 0.527 84 Q N 0.636 120.550 119.800 0.190 0.000 2.394 84 Q HA 0.271 4.611 4.340 -0.000 0.000 0.248 84 Q C -0.970 175.094 176.000 0.105 0.000 0.992 84 Q CA 0.170 56.084 55.803 0.183 0.000 0.888 84 Q CB 0.542 29.463 28.738 0.305 0.000 1.257 84 Q HN 0.594 nan 8.270 nan 0.000 0.462 85 T N 3.629 118.195 114.554 0.020 0.000 2.848 85 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 85 T C -1.461 173.196 174.700 -0.071 0.000 0.995 85 T CA -0.814 61.222 62.100 -0.107 0.000 0.970 85 T CB 1.164 69.948 68.868 -0.140 0.000 0.976 85 T HN 0.545 nan 8.240 nan 0.000 0.441 86 D N 0.676 121.025 120.400 -0.085 0.000 2.533 86 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 86 D C -0.983 175.358 176.300 0.068 0.000 1.056 86 D CA -0.447 53.595 54.000 0.071 0.000 1.054 86 D CB 1.542 42.563 40.800 0.368 0.000 1.400 86 D HN 0.492 nan 8.370 nan 0.000 0.533 87 Y N -0.179 120.262 120.300 0.235 0.000 2.341 87 Y HA 0.290 4.840 4.550 -0.000 0.000 0.338 87 Y C -0.486 175.693 175.900 0.464 0.000 0.965 87 Y CA -1.060 57.196 58.100 0.260 0.000 1.108 87 Y CB 1.678 40.281 38.460 0.238 0.000 1.180 87 Y HN 0.144 nan 8.280 nan 0.000 0.458 88 W N 3.346 124.860 121.300 0.355 0.000 2.349 88 W HA 0.665 5.325 4.660 0.000 0.000 0.309 88 W C -0.480 176.062 176.519 0.038 0.000 1.083 88 W CA -1.346 56.126 57.345 0.212 0.000 1.224 88 W CB 1.228 30.897 29.460 0.348 0.000 1.256 88 W HN 0.478 nan 8.180 nan 0.000 0.461 89 A N 4.123 126.922 122.820 -0.036 0.000 2.325 89 A HA 0.935 5.255 4.320 -0.000 0.000 0.333 89 A C -1.606 175.694 177.584 -0.474 0.000 1.155 89 A CA -0.390 51.595 52.037 -0.087 0.000 0.814 89 A CB 0.759 19.749 19.000 -0.017 0.000 1.206 89 A HN 0.382 nan 8.150 nan 0.000 0.482 90 F N 0.535 120.516 119.950 0.052 0.000 2.576 90 F HA 0.722 5.249 4.527 0.000 0.000 0.313 90 F C 0.500 176.294 175.800 -0.011 0.000 1.078 90 F CA -0.192 57.822 58.000 0.023 0.000 0.921 90 F CB 2.651 41.722 39.000 0.120 0.000 1.232 90 F HN 0.732 nan 8.300 nan 0.000 0.459 91 S N 0.494 116.265 115.700 0.118 0.000 2.547 91 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 91 S C -0.610 173.983 174.600 -0.011 0.000 1.150 91 S CA -0.261 57.964 58.200 0.041 0.000 0.850 91 S CB 1.569 64.769 63.200 0.001 0.000 1.118 91 S HN 2.089 nan 8.310 nan 0.000 0.461 92 G N 0.682 109.470 108.800 -0.019 0.000 2.466 92 G HA2 0.266 4.225 3.960 -0.000 0.000 0.316 92 G HA3 0.266 4.225 3.960 -0.000 0.000 0.316 92 G C -0.739 174.129 174.900 -0.053 0.000 1.270 92 G CA -0.321 44.752 45.100 -0.045 0.000 0.982 92 G HN 1.468 nan 8.290 nan 0.000 0.506 93 T N 0.320 114.834 114.554 -0.067 0.000 2.861 93 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 93 T C 0.472 175.117 174.700 -0.091 0.000 1.003 93 T CA 0.170 62.231 62.100 -0.064 0.000 0.977 93 T CB 1.586 70.433 68.868 -0.035 0.000 0.996 93 T HN 1.887 nan 8.240 nan 0.000 0.448 94 V N 2.177 122.025 119.914 -0.110 0.000 2.458 94 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 94 V C -0.044 176.038 176.094 -0.020 0.000 1.009 94 V CA 0.064 62.300 62.300 -0.108 0.000 1.091 94 V CB -0.567 31.198 31.823 -0.097 0.000 0.960 94 V HN 0.889 nan 8.190 nan 0.000 0.476 95 T N 4.423 118.989 114.554 0.020 0.000 2.893 95 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 95 T C -0.694 174.063 174.700 0.095 0.000 1.028 95 T CA -0.212 61.907 62.100 0.033 0.000 0.995 95 T CB 1.674 70.534 68.868 -0.012 0.000 1.051 95 T HN 0.938 nan 8.240 nan 0.000 0.470 96 D N 0.954 121.394 120.400 0.067 0.000 2.826 96 D HA 0.129 4.769 4.640 -0.000 0.000 0.239 96 D C 0.390 176.708 176.300 0.029 0.000 1.329 96 D CA -0.357 53.690 54.000 0.078 0.000 0.854 96 D CB 0.359 41.269 40.800 0.183 0.000 1.494 96 D HN 0.386 nan 8.370 nan 0.000 0.540 97 D N 0.121 120.517 120.400 -0.007 0.000 2.254 97 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 97 D C 1.476 177.775 176.300 -0.001 0.000 0.998 97 D CA 0.942 54.936 54.000 -0.010 0.000 0.885 97 D CB 0.270 41.055 40.800 -0.025 0.000 0.915 97 D HN 0.295 nan 8.370 nan 0.000 0.460 98 S N -0.779 114.924 115.700 0.004 0.000 2.481 98 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 98 S C 0.877 175.490 174.600 0.022 0.000 0.996 98 S CA 0.124 58.331 58.200 0.011 0.000 0.942 98 S CB 0.134 63.343 63.200 0.014 0.000 0.768 98 S HN 0.100 nan 8.310 nan 0.000 0.520 99 L N 1.861 123.102 121.223 0.030 0.000 2.303 99 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 99 L C -2.291 174.592 176.870 0.022 0.000 1.011 99 L CA -2.626 52.232 54.840 0.030 0.000 0.818 99 L CB 1.726 43.811 42.059 0.044 0.000 1.326 99 L HN 0.018 nan 8.230 nan 0.000 0.435 100 P HA 0.276 nan 4.420 nan 0.000 0.276 100 P C -2.719 174.589 177.300 0.013 0.000 1.244 100 P CA -1.906 61.202 63.100 0.012 0.000 0.801 100 P CB 0.108 31.814 31.700 0.010 0.000 1.006 101 P HA 0.051 nan 4.420 nan 0.000 0.261 101 P C 0.978 178.284 177.300 0.009 0.000 1.183 101 P CA 1.529 64.635 63.100 0.009 0.000 0.761 101 P CB -0.372 31.332 31.700 0.006 0.000 0.785 102 G N 1.832 110.639 108.800 0.011 0.000 2.157 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 102 G C 0.258 175.165 174.900 0.010 0.000 0.982 102 G CA -0.278 44.828 45.100 0.010 0.000 0.650 102 G HN 0.536 nan 8.290 nan 0.000 0.527 103 S N 3.160 118.868 115.700 0.014 0.000 2.505 103 S HA 0.488 4.957 4.470 -0.000 0.000 0.276 103 S C -1.631 172.976 174.600 0.011 0.000 1.274 103 S CA -0.489 57.720 58.200 0.014 0.000 1.053 103 S CB 1.565 64.778 63.200 0.021 0.000 0.919 103 S HN 0.417 nan 8.310 nan 0.000 0.490 104 P HA 0.291 nan 4.420 nan 0.000 0.271 104 P C -0.554 176.737 177.300 -0.014 0.000 1.220 104 P CA -0.213 62.885 63.100 -0.004 0.000 0.768 104 P CB 0.255 31.952 31.700 -0.005 0.000 0.848 105 I N -1.363 119.186 120.570 -0.035 0.000 3.095 105 I HA 0.558 4.728 4.170 -0.000 0.000 0.310 105 I C -1.018 175.034 176.117 -0.108 0.000 1.196 105 I CA -0.959 60.290 61.300 -0.086 0.000 0.985 105 I CB 2.401 40.312 38.000 -0.148 0.000 1.250 105 I HN 0.005 nan 8.210 nan 0.000 0.446 106 T N 3.079 117.542 114.554 -0.151 0.000 2.771 106 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 106 T C -0.437 174.148 174.700 -0.191 0.000 0.982 106 T CA -0.394 61.637 62.100 -0.114 0.000 0.978 106 T CB 1.542 70.370 68.868 -0.066 0.000 0.930 106 T HN 0.405 nan 8.240 nan 0.000 0.447 107 V N 4.981 124.849 119.914 -0.076 0.000 2.555 107 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 107 V C -0.206 175.948 176.094 0.101 0.000 1.038 107 V CA -0.965 61.319 62.300 -0.027 0.000 0.887 107 V CB 1.778 33.675 31.823 0.123 0.000 0.991 107 V HN 0.742 nan 8.190 nan 0.000 0.434 108 L N 4.866 126.161 121.223 0.120 0.000 2.260 108 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 108 L C -0.494 176.499 176.870 0.205 0.000 1.057 108 L CA -0.498 54.424 54.840 0.137 0.000 0.811 108 L CB 1.419 43.537 42.059 0.098 0.000 1.184 108 L HN 0.378 nan 8.230 nan 0.000 0.429 109 V N 5.050 125.072 119.914 0.179 0.000 2.294 109 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 109 V C 0.317 176.447 176.094 0.060 0.000 1.027 109 V CA -0.326 62.037 62.300 0.104 0.000 0.823 109 V CB -0.061 31.896 31.823 0.222 0.000 1.030 109 V HN 0.740 nan 8.190 nan 0.000 0.457 110 F N 3.822 123.826 119.950 0.091 0.000 3.090 110 F HA -0.278 4.249 4.527 -0.000 0.000 0.282 110 F C 1.677 177.464 175.800 -0.022 0.000 0.923 110 F CA 0.648 58.598 58.000 -0.083 0.000 0.977 110 F CB -1.252 37.531 39.000 -0.363 0.000 0.954 110 F HN 0.800 nan 8.300 nan 0.000 0.695 111 G N -0.521 108.367 108.800 0.148 0.000 2.241 111 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 111 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 111 G C 0.153 175.123 174.900 0.117 0.000 0.998 111 G CA 0.040 45.202 45.100 0.104 0.000 0.621 111 G HN 0.380 nan 8.290 nan 0.000 0.519 112 L N 1.940 123.262 121.223 0.164 0.000 2.319 112 L HA 0.377 4.717 4.340 -0.000 0.000 0.280 112 L C -2.148 174.779 176.870 0.095 0.000 1.099 112 L CA -1.857 53.069 54.840 0.144 0.000 0.828 112 L CB 1.081 43.269 42.059 0.214 0.000 1.150 112 L HN -0.080 nan 8.230 nan 0.000 0.442 113 P HA 0.116 nan 4.420 nan 0.000 0.276 113 P C -0.778 176.519 177.300 -0.005 0.000 1.264 113 P CA -0.106 63.010 63.100 0.027 0.000 0.769 113 P CB 0.959 32.667 31.700 0.014 0.000 0.840 114 V N 3.356 123.264 119.914 -0.010 0.000 2.398 114 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 114 V C 0.592 176.655 176.094 -0.052 0.000 1.026 114 V CA -0.438 61.812 62.300 -0.083 0.000 0.868 114 V CB 1.711 33.415 31.823 -0.198 0.000 0.982 114 V HN 0.431 nan 8.190 nan 0.000 0.443 115 S N 4.298 119.953 115.700 -0.076 0.000 2.416 115 S HA 0.665 5.135 4.470 -0.000 0.000 0.302 115 S C 0.093 174.676 174.600 -0.027 0.000 1.120 115 S CA -0.000 58.172 58.200 -0.046 0.000 1.067 115 S CB -0.154 63.016 63.200 -0.049 0.000 1.057 115 S HN 1.042 nan 8.310 nan 0.000 0.518 116 A N 3.935 126.771 122.820 0.027 0.000 2.387 116 A HA 0.918 5.238 4.320 -0.000 0.000 0.303 116 A C -0.015 177.592 177.584 0.038 0.000 1.145 116 A CA -0.753 51.337 52.037 0.088 0.000 0.801 116 A CB 1.422 20.589 19.000 0.277 0.000 1.342 116 A HN 0.840 nan 8.150 nan 0.000 0.440 117 T N -1.382 113.201 114.554 0.048 0.000 2.886 117 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 117 T C -0.062 174.653 174.700 0.026 0.000 1.012 117 T CA 0.021 62.136 62.100 0.024 0.000 0.982 117 T CB 0.737 69.616 68.868 0.017 0.000 1.018 117 T HN 1.300 nan 8.240 nan 0.000 0.451 118 T N 0.232 114.799 114.554 0.022 0.000 2.908 118 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 118 T C 1.561 176.270 174.700 0.016 0.000 1.019 118 T CA 0.359 62.473 62.100 0.024 0.000 1.152 118 T CB 0.086 68.974 68.868 0.032 0.000 0.966 118 T HN 2.066 nan 8.240 nan 0.000 0.540 119 G N 2.643 111.448 108.800 0.009 0.000 2.278 119 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.210 119 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.210 119 G C 0.216 175.120 174.900 0.007 0.000 1.000 119 G CA -0.182 44.922 45.100 0.006 0.000 0.635 119 G HN 0.802 nan 8.290 nan 0.000 0.495 120 M N 2.735 122.345 119.600 0.016 0.000 2.249 120 M HA 0.348 4.828 4.480 -0.000 0.000 0.340 120 M C 1.497 177.808 176.300 0.018 0.000 1.166 120 M CA 1.020 56.338 55.300 0.030 0.000 1.115 120 M CB 0.543 33.188 32.600 0.075 0.000 1.606 120 M HN 0.510 nan 8.290 nan 0.000 0.448 121 T N -0.124 114.445 114.554 0.025 0.000 2.847 121 T HA 0.475 4.825 4.350 -0.000 0.000 0.279 121 T C 1.132 175.859 174.700 0.044 0.000 0.984 121 T CA -0.433 61.677 62.100 0.018 0.000 0.988 121 T CB 1.179 70.057 68.868 0.015 0.000 1.040 121 T HN 0.694 nan 8.240 nan 0.000 0.528 122 A N 0.856 123.700 122.820 0.039 0.000 1.908 122 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 122 A C 2.350 179.990 177.584 0.093 0.000 1.181 122 A CA 1.230 53.319 52.037 0.086 0.000 0.627 122 A CB -0.974 18.078 19.000 0.087 0.000 0.818 122 A HN 0.804 nan 8.150 nan 0.000 0.445 123 I N -0.013 120.587 120.570 0.050 0.000 2.208 123 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 123 I C 2.370 178.490 176.117 0.006 0.000 1.097 123 I CA 1.727 63.040 61.300 0.021 0.000 1.363 123 I CB -1.563 36.444 38.000 0.012 0.000 1.051 123 I HN 0.485 nan 8.210 nan 0.000 0.413 124 E N -0.030 120.186 120.200 0.026 0.000 2.077 124 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 124 E C 2.154 178.763 176.600 0.015 0.000 0.989 124 E CA 1.074 57.484 56.400 0.017 0.000 0.800 124 E CB -0.208 29.511 29.700 0.033 0.000 0.746 124 E HN 0.336 nan 8.360 nan 0.000 0.452 125 F N 0.985 120.864 119.950 -0.118 0.000 2.134 125 F HA -0.214 4.313 4.527 0.000 0.000 0.299 125 F C 2.093 177.726 175.800 -0.278 0.000 1.097 125 F CA 0.970 58.867 58.000 -0.171 0.000 1.264 125 F CB -0.340 38.564 39.000 -0.160 0.000 1.001 125 F HN -0.193 nan 8.300 nan 0.000 0.479 126 V N 0.476 120.211 119.914 -0.297 0.000 2.453 126 V HA -0.355 3.765 4.120 -0.000 0.000 0.252 126 V C 2.694 178.570 176.094 -0.364 0.000 1.068 126 V CA 1.758 63.774 62.300 -0.473 0.000 1.070 126 V CB -1.590 30.082 31.823 -0.251 0.000 0.664 126 V HN 0.491 nan 8.190 nan 0.000 0.461 127 A N -0.552 122.127 122.820 -0.236 0.000 1.972 127 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 127 A C 2.260 179.703 177.584 -0.236 0.000 1.169 127 A CA 1.404 53.335 52.037 -0.177 0.000 0.635 127 A CB -0.289 18.649 19.000 -0.104 0.000 0.810 127 A HN 0.442 nan 8.150 nan 0.000 0.446 128 K N -0.288 119.914 120.400 -0.331 0.000 2.167 128 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 128 K C 1.884 178.226 176.600 -0.430 0.000 1.052 128 K CA 1.041 57.117 56.287 -0.352 0.000 0.956 128 K CB -0.683 31.582 32.500 -0.393 0.000 0.735 128 K HN 0.361 nan 8.250 nan 0.000 0.451 129 V N 1.704 121.264 119.914 -0.591 0.000 2.427 129 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 129 V C 2.354 178.218 176.094 -0.383 0.000 1.051 129 V CA 1.429 63.432 62.300 -0.495 0.000 1.048 129 V CB -0.488 30.975 31.823 -0.601 0.000 0.666 129 V HN 0.279 nan 8.190 nan 0.000 0.456 130 R N -0.268 119.993 120.500 -0.398 0.000 2.105 130 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 130 R C 2.210 178.286 176.300 -0.372 0.000 1.135 130 R CA 1.443 57.252 56.100 -0.486 0.000 0.967 130 R CB -0.545 29.604 30.300 -0.252 0.000 0.861 130 R HN 0.431 nan 8.270 nan 0.000 0.442 131 V N 0.827 120.596 119.914 -0.242 0.000 2.358 131 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 131 V C 2.443 178.447 176.094 -0.150 0.000 1.047 131 V CA 1.855 64.059 62.300 -0.160 0.000 1.035 131 V CB -0.609 31.136 31.823 -0.130 0.000 0.658 131 V HN 0.375 nan 8.190 nan 0.000 0.452 132 A N -0.210 122.511 122.820 -0.165 0.000 1.930 132 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 132 A C 2.215 179.743 177.584 -0.094 0.000 1.175 132 A CA 1.565 53.542 52.037 -0.100 0.000 0.627 132 A CB -0.477 18.482 19.000 -0.069 0.000 0.815 132 A HN 0.493 nan 8.150 nan 0.000 0.443 133 L N -0.845 120.263 121.223 -0.191 0.000 2.046 133 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 133 L C 2.895 179.682 176.870 -0.138 0.000 1.077 133 L CA 1.584 56.291 54.840 -0.220 0.000 0.747 133 L CB -0.590 41.139 42.059 -0.550 0.000 0.896 133 L HN 0.473 nan 8.230 nan 0.000 0.432 134 Q N -0.153 119.563 119.800 -0.140 0.000 2.096 134 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 134 Q C 2.079 178.044 176.000 -0.059 0.000 0.982 134 Q CA 1.689 57.474 55.803 -0.030 0.000 0.850 134 Q CB -0.115 28.619 28.738 -0.007 0.000 0.901 134 Q HN 0.571 nan 8.270 nan 0.000 0.422 135 E N 0.430 120.589 120.200 -0.067 0.000 2.106 135 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 135 E C 1.962 178.524 176.600 -0.062 0.000 0.984 135 E CA 0.820 57.183 56.400 -0.062 0.000 0.806 135 E CB -0.091 29.581 29.700 -0.047 0.000 0.750 135 E HN 0.339 nan 8.360 nan 0.000 0.458 136 A N 1.320 124.117 122.820 -0.039 0.000 1.898 136 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 136 A C 2.183 179.732 177.584 -0.057 0.000 1.181 136 A CA 0.905 52.936 52.037 -0.011 0.000 0.620 136 A CB -0.509 18.518 19.000 0.044 0.000 0.819 136 A HN 0.111 nan 8.150 nan 0.000 0.442 137 I N -0.180 120.345 120.570 -0.076 0.000 2.179 137 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 137 I C 2.939 178.838 176.117 -0.363 0.000 1.088 137 I CA 1.109 62.331 61.300 -0.130 0.000 1.357 137 I CB -0.309 37.658 38.000 -0.055 0.000 1.051 137 I HN 0.356 nan 8.210 nan 0.000 0.409 138 A N 0.371 123.002 122.820 -0.316 0.000 1.972 138 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 138 A C 2.285 179.515 177.584 -0.589 0.000 1.169 138 A CA 1.966 53.741 52.037 -0.437 0.000 0.635 138 A CB -0.591 18.284 19.000 -0.209 0.000 0.810 138 A HN 0.530 nan 8.150 nan 0.000 0.446 139 S N -2.342 113.153 115.700 -0.342 0.000 2.577 139 S HA 0.292 4.762 4.470 -0.000 0.000 0.219 139 S C 0.337 174.950 174.600 0.021 0.000 0.962 139 S CA 0.081 58.202 58.200 -0.131 0.000 0.921 139 S CB -0.933 62.257 63.200 -0.017 0.000 0.789 139 S HN 0.648 nan 8.310 nan 0.000 0.497 140 F N 0.846 120.818 119.950 0.037 0.000 3.067 140 F HA -0.178 4.349 4.527 -0.000 0.000 0.279 140 F C 0.084 175.913 175.800 0.048 0.000 0.945 140 F CA 0.652 58.677 58.000 0.042 0.000 0.948 140 F CB -2.673 36.348 39.000 0.035 0.000 0.898 140 F HN 0.166 nan 8.300 nan 0.000 0.746 141 T N 0.184 114.819 114.554 0.135 0.000 2.832 141 T HA 0.579 4.929 4.350 -0.000 0.000 0.313 141 T C 0.982 175.755 174.700 0.122 0.000 1.035 141 T CA 0.243 62.414 62.100 0.118 0.000 0.950 141 T CB 1.274 70.192 68.868 0.084 0.000 0.984 141 T HN 0.880 nan 8.240 nan 0.000 0.486 142 A N 3.903 126.802 122.820 0.131 0.000 3.976 142 A HA -0.189 4.131 4.320 -0.000 0.000 0.246 142 A C 0.580 178.299 177.584 0.224 0.000 0.591 142 A CA 1.064 53.187 52.037 0.144 0.000 1.143 142 A CB -1.848 17.212 19.000 0.100 0.000 1.238 142 A HN 0.637 nan 8.150 nan 0.000 0.666 143 I N 0.714 121.397 120.570 0.187 0.000 2.342 143 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 143 I C 1.184 177.361 176.117 0.100 0.000 1.010 143 I CA 0.345 61.737 61.300 0.154 0.000 1.308 143 I CB 0.986 39.037 38.000 0.086 0.000 1.400 143 I HN 0.515 nan 8.210 nan 0.000 0.488 144 N N 4.005 122.747 118.700 0.070 0.000 2.349 144 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 144 N C 0.109 175.630 175.510 0.019 0.000 1.024 144 N CA 0.722 53.808 53.050 0.061 0.000 0.869 144 N CB 0.582 39.100 38.487 0.053 0.000 1.022 144 N HN 0.763 nan 8.380 nan 0.000 0.433 145 S N -2.004 113.681 115.700 -0.025 0.000 2.611 145 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 145 S C -1.478 173.107 174.600 -0.024 0.000 1.156 145 S CA -0.928 57.255 58.200 -0.029 0.000 0.817 145 S CB 1.101 64.260 63.200 -0.069 0.000 1.122 145 S HN 0.355 nan 8.310 nan 0.000 0.466 146 Y N -0.302 119.909 120.300 -0.149 0.000 2.588 146 Y HA 0.872 5.422 4.550 -0.000 0.000 0.343 146 Y C -1.169 174.668 175.900 -0.106 0.000 1.065 146 Y CA -0.891 57.107 58.100 -0.171 0.000 1.038 146 Y CB 1.488 39.826 38.460 -0.204 0.000 1.297 146 Y HN 1.073 nan 8.280 nan 0.000 0.467 147 K N 1.562 121.881 120.400 -0.136 0.000 2.532 147 K HA 0.318 4.638 4.320 -0.000 0.000 0.265 147 K C -1.729 174.908 176.600 0.061 0.000 0.948 147 K CA -0.751 55.427 56.287 -0.182 0.000 0.842 147 K CB 1.810 34.239 32.500 -0.119 0.000 1.392 147 K HN 0.850 nan 8.250 nan 0.000 0.436 148 D N 1.641 122.068 120.400 0.047 0.000 2.341 148 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 148 D C -0.270 176.109 176.300 0.132 0.000 1.106 148 D CA 0.148 54.225 54.000 0.127 0.000 0.905 148 D CB 0.780 41.633 40.800 0.089 0.000 1.202 148 D HN 0.492 nan 8.370 nan 0.000 0.426 149 H N 2.158 121.259 119.070 0.051 0.000 2.848 149 H HA 0.029 4.585 4.556 -0.000 0.000 0.341 149 H C -1.146 174.185 175.328 0.004 0.000 1.060 149 H CA -1.021 55.021 56.048 -0.011 0.000 1.444 149 H CB 1.062 30.716 29.762 -0.180 0.000 1.446 149 H HN 0.170 nan 8.280 nan 0.000 0.583 150 P HA -0.159 nan 4.420 nan 0.000 0.217 150 P C 0.719 178.098 177.300 0.132 0.000 1.150 150 P CA 1.983 65.097 63.100 0.025 0.000 0.832 150 P CB 0.350 32.021 31.700 -0.048 0.000 0.787 151 T N -6.156 108.590 114.554 0.319 0.000 3.058 151 T HA 0.170 4.520 4.350 -0.000 0.000 0.278 151 T C 0.087 174.848 174.700 0.103 0.000 0.974 151 T CA -0.309 61.909 62.100 0.197 0.000 0.893 151 T CB -0.027 68.929 68.868 0.146 0.000 1.138 151 T HN -0.130 nan 8.240 nan 0.000 0.529 152 D N 0.785 121.208 120.400 0.038 0.000 2.505 152 D HA 0.447 5.087 4.640 -0.000 0.000 0.250 152 D C 1.205 177.432 176.300 -0.121 0.000 1.164 152 D CA -0.494 53.356 54.000 -0.249 0.000 0.870 152 D CB 1.581 41.929 40.800 -0.752 0.000 1.160 152 D HN 0.183 nan 8.370 nan 0.000 0.549 153 G N 1.782 110.556 108.800 -0.044 0.000 2.625 153 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 153 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 153 G C 1.063 175.968 174.900 0.010 0.000 1.132 153 G CA 0.761 45.860 45.100 -0.002 0.000 0.782 153 G HN 0.459 nan 8.290 nan 0.000 0.538 154 S N -1.190 114.510 115.700 -0.000 0.000 2.572 154 S HA 0.397 4.867 4.470 -0.000 0.000 0.228 154 S C 0.474 175.189 174.600 0.192 0.000 0.963 154 S CA -0.473 57.779 58.200 0.087 0.000 0.939 154 S CB 0.412 63.659 63.200 0.078 0.000 0.804 154 S HN 0.244 nan 8.310 nan 0.000 0.480 155 K N 0.703 121.160 120.400 0.095 0.000 2.435 155 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 155 K C -1.482 175.249 176.600 0.217 0.000 0.954 155 K CA -0.703 55.676 56.287 0.153 0.000 0.820 155 K CB 2.138 34.548 32.500 -0.149 0.000 1.292 155 K HN 0.122 nan 8.250 nan 0.000 0.436 156 L N 1.148 122.572 121.223 0.335 0.000 2.422 156 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 156 L C -0.565 176.511 176.870 0.342 0.000 0.984 156 L CA -0.800 54.217 54.840 0.296 0.000 0.819 156 L CB 2.309 44.498 42.059 0.217 0.000 1.330 156 L HN 0.652 nan 8.230 nan 0.000 0.410 157 E N 1.867 122.258 120.200 0.318 0.000 2.249 157 E HA 0.612 4.962 4.350 -0.000 0.000 0.280 157 E C -1.613 174.948 176.600 -0.064 0.000 1.016 157 E CA -0.549 55.980 56.400 0.214 0.000 0.830 157 E CB 1.783 31.578 29.700 0.159 0.000 1.081 157 E HN 0.334 nan 8.360 nan 0.000 0.395 158 V N 3.140 122.897 119.914 -0.263 0.000 2.841 158 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 158 V C -0.519 175.250 176.094 -0.542 0.000 1.090 158 V CA -0.794 61.228 62.300 -0.463 0.000 0.930 158 V CB 2.343 33.622 31.823 -0.907 0.000 1.014 158 V HN 0.756 nan 8.190 nan 0.000 0.425 159 T N 3.139 117.402 114.554 -0.485 0.000 2.863 159 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 159 T C -0.990 173.445 174.700 -0.441 0.000 1.009 159 T CA -0.340 61.488 62.100 -0.454 0.000 0.989 159 T CB 1.164 69.914 68.868 -0.197 0.000 1.004 159 T HN 0.422 nan 8.240 nan 0.000 0.455 160 Y N 0.983 121.311 120.300 0.047 0.000 2.432 160 Y HA 0.404 4.954 4.550 -0.000 0.000 0.322 160 Y C 1.502 177.447 175.900 0.074 0.000 1.246 160 Y CA -1.095 57.044 58.100 0.064 0.000 1.268 160 Y CB 0.772 39.287 38.460 0.092 0.000 1.276 160 Y HN 0.473 nan 8.280 nan 0.000 0.499 161 L N 0.425 121.803 121.223 0.258 0.000 2.109 161 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 161 L C 0.865 177.834 176.870 0.166 0.000 1.086 161 L CA 0.847 55.795 54.840 0.179 0.000 0.760 161 L CB -0.325 41.836 42.059 0.169 0.000 0.910 161 L HN 0.744 nan 8.230 nan 0.000 0.437 162 D N -0.202 120.314 120.400 0.194 0.000 2.387 162 D HA -0.015 4.625 4.640 -0.000 0.000 0.251 162 D C -0.123 176.279 176.300 0.170 0.000 1.141 162 D CA -0.432 53.664 54.000 0.160 0.000 0.987 162 D CB 0.547 41.444 40.800 0.162 0.000 1.116 162 D HN 0.120 nan 8.370 nan 0.000 0.491 163 N N -0.227 118.538 118.700 0.108 0.000 2.458 163 N HA 0.021 4.761 4.740 -0.000 0.000 0.274 163 N C -0.398 175.121 175.510 0.015 0.000 1.242 163 N CA -0.350 52.747 53.050 0.079 0.000 0.904 163 N CB 0.640 39.163 38.487 0.060 0.000 1.206 163 N HN 0.416 nan 8.380 nan 0.000 0.510 164 Q N 0.180 119.963 119.800 -0.027 0.000 2.199 164 Q HA 0.293 4.633 4.340 -0.000 0.000 0.232 164 Q C -0.506 175.246 176.000 -0.414 0.000 0.969 164 Q CA -0.686 54.988 55.803 -0.214 0.000 0.925 164 Q CB 1.242 29.815 28.738 -0.275 0.000 1.198 164 Q HN -0.004 nan 8.270 nan 0.000 0.494 165 K N 1.091 121.236 120.400 -0.425 0.000 2.205 165 K HA 0.184 4.504 4.320 -0.000 0.000 0.279 165 K C -1.443 174.803 176.600 -0.590 0.000 1.027 165 K CA -0.037 56.041 56.287 -0.348 0.000 0.932 165 K CB 0.590 32.988 32.500 -0.170 0.000 1.032 165 K HN 0.494 nan 8.250 nan 0.000 0.466 166 H N 2.863 121.898 119.070 -0.058 0.000 2.823 166 H HA 0.357 4.913 4.556 -0.000 0.000 0.332 166 H C -1.141 174.137 175.328 -0.084 0.000 0.980 166 H CA -0.707 55.269 56.048 -0.121 0.000 1.286 166 H CB 1.435 31.038 29.762 -0.266 0.000 1.541 166 H HN 0.190 nan 8.280 nan 0.000 0.521 167 V N 5.509 125.432 119.914 0.016 0.000 2.326 167 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 167 V C -0.341 175.726 176.094 -0.046 0.000 1.015 167 V CA -0.661 61.635 62.300 -0.006 0.000 0.823 167 V CB 1.210 33.031 31.823 -0.004 0.000 1.009 167 V HN 0.386 nan 8.190 nan 0.000 0.436 168 L N 3.844 125.008 121.223 -0.099 0.000 2.289 168 L HA 0.493 4.833 4.340 -0.000 0.000 0.285 168 L C 0.695 177.567 176.870 0.002 0.000 1.049 168 L CA 0.352 55.091 54.840 -0.169 0.000 0.804 168 L CB 1.610 43.307 42.059 -0.602 0.000 1.195 168 L HN 0.565 nan 8.230 nan 0.000 0.428 169 S N 1.342 117.088 115.700 0.077 0.000 2.545 169 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 169 S C 0.201 174.963 174.600 0.269 0.000 1.299 169 S CA -0.494 57.784 58.200 0.131 0.000 1.048 169 S CB 0.516 63.768 63.200 0.086 0.000 0.938 169 S HN 0.635 nan 8.310 nan 0.000 0.496 170 T N 4.185 118.849 114.554 0.183 0.000 2.930 170 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 170 T C -0.398 174.424 174.700 0.203 0.000 1.045 170 T CA 0.240 62.426 62.100 0.144 0.000 1.134 170 T CB -0.259 68.637 68.868 0.047 0.000 0.961 170 T HN 0.629 nan 8.240 nan 0.000 0.545 171 Y N -0.998 119.275 120.300 -0.045 0.000 2.656 171 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 171 Y C -0.993 174.862 175.900 -0.075 0.000 1.179 171 Y CA -1.281 56.790 58.100 -0.049 0.000 1.050 171 Y CB 0.930 39.369 38.460 -0.034 0.000 1.308 171 Y HN 0.447 nan 8.280 nan 0.000 0.456 172 S N 1.180 116.869 115.700 -0.019 0.000 2.482 172 S HA 0.695 5.165 4.470 -0.000 0.000 0.303 172 S C -1.074 173.548 174.600 0.036 0.000 1.091 172 S CA -0.690 57.446 58.200 -0.106 0.000 1.057 172 S CB 1.657 64.816 63.200 -0.068 0.000 1.031 172 S HN 0.785 nan 8.310 nan 0.000 0.485 173 T N 2.137 116.693 114.554 0.002 0.000 3.109 173 T HA 0.446 4.796 4.350 -0.000 0.000 0.311 173 T C -1.397 173.417 174.700 0.190 0.000 1.011 173 T CA -0.290 61.906 62.100 0.160 0.000 1.026 173 T CB -0.057 69.015 68.868 0.341 0.000 1.047 173 T HN 0.611 nan 8.240 nan 0.000 0.448 174 Y N 2.821 123.085 120.300 -0.059 0.000 3.389 174 Y HA -0.218 4.332 4.550 0.000 0.000 0.213 174 Y C 1.539 177.360 175.900 -0.131 0.000 1.272 174 Y CA 1.606 59.655 58.100 -0.084 0.000 1.444 174 Y CB -1.749 36.662 38.460 -0.082 0.000 1.445 174 Y HN 1.405 nan 8.280 nan 0.000 0.583 175 G N -1.369 107.406 108.800 -0.043 0.000 2.234 175 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 175 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 175 G C 0.074 174.902 174.900 -0.119 0.000 0.987 175 G CA 0.092 45.147 45.100 -0.075 0.000 0.625 175 G HN 0.382 nan 8.290 nan 0.000 0.532 176 I N 2.307 122.773 120.570 -0.173 0.000 2.315 176 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 176 I C 0.440 176.423 176.117 -0.224 0.000 1.006 176 I CA -0.137 61.019 61.300 -0.240 0.000 1.265 176 I CB 0.918 38.619 38.000 -0.498 0.000 1.387 176 I HN -0.037 nan 8.210 nan 0.000 0.475 177 T N 7.811 122.253 114.554 -0.187 0.000 2.771 177 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 177 T C 0.278 174.775 174.700 -0.339 0.000 0.954 177 T CA -0.186 61.765 62.100 -0.248 0.000 1.045 177 T CB 0.763 69.536 68.868 -0.158 0.000 0.917 177 T HN 0.261 nan 8.240 nan 0.000 0.484 178 I N 3.471 123.682 120.570 -0.597 0.000 2.406 178 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 178 I C 0.351 176.133 176.117 -0.560 0.000 0.999 178 I CA -0.597 60.225 61.300 -0.796 0.000 1.124 178 I CB 1.628 38.926 38.000 -1.170 0.000 1.289 178 I HN 0.647 nan 8.210 nan 0.000 0.441 179 S N 4.984 120.456 115.700 -0.380 0.000 2.632 179 S HA 0.559 5.029 4.470 -0.000 0.000 0.289 179 S C -1.031 173.620 174.600 0.084 0.000 1.115 179 S CA -0.836 57.323 58.200 -0.068 0.000 0.889 179 S CB 2.362 65.531 63.200 -0.051 0.000 1.116 179 S HN 0.663 nan 8.310 nan 0.000 0.486 180 Q N 0.246 120.142 119.800 0.160 0.000 2.337 180 Q HA 0.428 4.768 4.340 -0.000 0.000 0.266 180 Q C -1.488 174.621 176.000 0.182 0.000 1.023 180 Q CA -0.392 55.524 55.803 0.188 0.000 0.829 180 Q CB 1.398 30.173 28.738 0.061 0.000 1.306 180 Q HN 0.822 nan 8.270 nan 0.000 0.449 181 E N 5.000 125.352 120.200 0.254 0.000 2.235 181 E HA 0.332 4.682 4.350 -0.000 0.000 0.252 181 E C -0.645 176.073 176.600 0.196 0.000 0.886 181 E CA -0.399 56.133 56.400 0.220 0.000 0.767 181 E CB 1.481 31.352 29.700 0.285 0.000 1.205 181 E HN 0.589 nan 8.360 nan 0.000 0.421 182 I N 4.273 124.924 120.570 0.135 0.000 2.505 182 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 182 I C 1.208 177.348 176.117 0.038 0.000 1.104 182 I CA 0.275 61.634 61.300 0.098 0.000 1.387 182 I CB 0.372 38.424 38.000 0.086 0.000 1.404 182 I HN 0.617 nan 8.210 nan 0.000 0.528 183 I N 3.425 123.975 120.570 -0.034 0.000 2.556 183 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 183 I C 1.057 177.134 176.117 -0.067 0.000 1.105 183 I CA 0.891 62.125 61.300 -0.109 0.000 1.436 183 I CB 0.133 37.950 38.000 -0.304 0.000 1.139 183 I HN 0.508 nan 8.210 nan 0.000 0.438 184 S N 0.529 116.199 115.700 -0.051 0.000 2.571 184 S HA 0.280 4.750 4.470 -0.000 0.000 0.284 184 S C -0.592 174.009 174.600 0.002 0.000 1.128 184 S CA -0.766 57.416 58.200 -0.030 0.000 0.970 184 S CB 1.040 64.210 63.200 -0.049 0.000 1.039 184 S HN -0.000 nan 8.310 nan 0.000 0.485 185 E N 2.165 122.367 120.200 0.003 0.000 2.383 185 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 185 E C 0.537 177.144 176.600 0.012 0.000 1.050 185 E CA -0.007 56.400 56.400 0.012 0.000 0.896 185 E CB 1.160 30.859 29.700 -0.001 0.000 0.982 185 E HN 0.735 nan 8.360 nan 0.000 0.424 186 S N 1.961 117.673 115.700 0.020 0.000 2.624 186 S HA 0.332 4.802 4.470 -0.000 0.000 0.263 186 S C 0.081 174.677 174.600 -0.007 0.000 1.287 186 S CA -0.555 57.656 58.200 0.019 0.000 0.990 186 S CB 1.425 64.636 63.200 0.019 0.000 0.950 186 S HN 0.449 nan 8.310 nan 0.000 0.561 187 K N 0.567 120.961 120.400 -0.010 0.000 2.501 187 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 187 K C -3.229 173.356 176.600 -0.026 0.000 0.934 187 K CA -2.181 54.089 56.287 -0.028 0.000 0.797 187 K CB 1.738 34.213 32.500 -0.043 0.000 1.270 187 K HN 0.349 nan 8.250 nan 0.000 0.431 188 P HA 0.230 nan 4.420 nan 0.000 0.269 188 P C -0.594 176.687 177.300 -0.032 0.000 1.217 188 P CA 0.310 63.400 63.100 -0.017 0.000 0.783 188 P CB 0.734 32.421 31.700 -0.022 0.000 0.898 189 G N 0.300 109.113 108.800 0.022 0.000 2.351 189 G HA2 0.423 4.383 3.960 -0.000 0.000 0.353 189 G HA3 0.423 4.383 3.960 -0.000 0.000 0.353 189 G C -2.139 172.849 174.900 0.146 0.000 1.358 189 G CA -0.686 44.402 45.100 -0.019 0.000 0.995 189 G HN 0.599 nan 8.290 nan 0.000 0.611 190 Y N -2.320 118.058 120.300 0.131 0.000 2.713 190 Y HA 0.791 5.341 4.550 -0.000 0.000 0.335 190 Y C 0.772 176.871 175.900 0.331 0.000 1.222 190 Y CA -0.220 57.989 58.100 0.182 0.000 1.061 190 Y CB 0.713 39.268 38.460 0.158 0.000 1.314 190 Y HN 2.689 nan 8.280 nan 0.000 0.453 191 G N 0.501 109.536 108.800 0.391 0.000 2.749 191 G HA2 0.063 4.023 3.960 -0.000 0.000 0.242 191 G HA3 0.063 4.023 3.960 -0.000 0.000 0.242 191 G C -0.821 174.153 174.900 0.123 0.000 1.364 191 G CA -0.226 45.004 45.100 0.216 0.000 0.888 191 G HN 1.119 nan 8.290 nan 0.000 0.566 192 T N 0.727 115.237 114.554 -0.073 0.000 2.786 192 T HA 0.564 4.914 4.350 -0.000 0.000 0.283 192 T C -0.823 173.755 174.700 -0.203 0.000 0.992 192 T CA 0.016 62.101 62.100 -0.024 0.000 0.954 192 T CB 1.001 69.851 68.868 -0.030 0.000 0.934 192 T HN 0.547 nan 8.240 nan 0.000 0.440 193 W N 2.308 123.623 121.300 0.025 0.000 2.736 193 W HA 0.596 5.256 4.660 0.000 0.000 0.335 193 W C 0.084 176.705 176.519 0.171 0.000 1.059 193 W CA -0.742 56.655 57.345 0.088 0.000 1.226 193 W CB 1.150 30.639 29.460 0.048 0.000 1.416 193 W HN 0.464 nan 8.180 nan 0.000 0.505 194 N N 2.076 121.005 118.700 0.382 0.000 2.372 194 N HA 0.402 5.142 4.740 -0.000 0.000 0.285 194 N C -1.611 174.025 175.510 0.211 0.000 1.008 194 N CA -0.665 52.541 53.050 0.259 0.000 0.880 194 N CB 1.132 39.691 38.487 0.119 0.000 1.239 194 N HN 0.446 nan 8.380 nan 0.000 0.484 195 L N 4.780 126.036 121.223 0.055 0.000 2.500 195 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 195 L C 0.399 177.179 176.870 -0.149 0.000 1.149 195 L CA 0.493 55.115 54.840 -0.363 0.000 0.897 195 L CB -0.029 41.807 42.059 -0.372 0.000 1.178 195 L HN 0.763 nan 8.230 nan 0.000 0.473 196 L N 5.007 126.159 121.223 -0.119 0.000 2.131 196 L HA 0.324 4.664 4.340 -0.000 0.000 0.206 196 L C 1.251 178.116 176.870 -0.009 0.000 1.087 196 L CA 0.704 55.535 54.840 -0.014 0.000 0.767 196 L CB -0.636 41.450 42.059 0.044 0.000 0.917 196 L HN 0.931 nan 8.230 nan 0.000 0.441 197 G N -1.234 107.550 108.800 -0.027 0.000 2.350 197 G HA2 0.408 4.368 3.960 -0.000 0.000 0.276 197 G HA3 0.408 4.368 3.960 -0.000 0.000 0.276 197 G C -1.993 172.908 174.900 0.002 0.000 1.313 197 G CA -0.238 44.866 45.100 0.007 0.000 0.903 197 G HN 0.181 nan 8.290 nan 0.000 0.490 198 A N -0.818 121.985 122.820 -0.029 0.000 2.354 198 A HA 0.903 5.223 4.320 -0.000 0.000 0.321 198 A C -0.325 177.196 177.584 -0.104 0.000 1.125 198 A CA -0.247 51.669 52.037 -0.200 0.000 0.799 198 A CB 1.987 20.802 19.000 -0.309 0.000 1.293 198 A HN 0.899 nan 8.150 nan 0.000 0.452 199 Q N 0.788 120.506 119.800 -0.137 0.000 2.290 199 Q HA 0.409 4.748 4.340 -0.000 0.000 0.269 199 Q C -1.372 174.651 176.000 0.038 0.000 1.016 199 Q CA -0.313 55.509 55.803 0.031 0.000 0.754 199 Q CB 1.589 30.458 28.738 0.218 0.000 1.247 199 Q HN 0.703 nan 8.270 nan 0.000 0.451 200 T N 2.837 117.399 114.554 0.013 0.000 2.749 200 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 200 T C -0.568 174.178 174.700 0.076 0.000 0.936 200 T CA -0.220 61.887 62.100 0.011 0.000 1.060 200 T CB 0.840 69.693 68.868 -0.024 0.000 0.904 200 T HN 0.321 nan 8.240 nan 0.000 0.500 201 V N 3.635 123.631 119.914 0.138 0.000 2.638 201 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 201 V C 0.111 176.279 176.094 0.123 0.000 1.052 201 V CA -0.931 61.461 62.300 0.152 0.000 0.885 201 V CB 2.377 34.340 31.823 0.232 0.000 0.999 201 V HN 0.891 nan 8.190 nan 0.000 0.424 202 T N 6.329 120.928 114.554 0.074 0.000 2.762 202 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 202 T C 0.191 174.928 174.700 0.061 0.000 0.977 202 T CA -0.228 61.903 62.100 0.053 0.000 0.961 202 T CB 0.094 68.979 68.868 0.029 0.000 0.944 202 T HN 0.361 nan 8.240 nan 0.000 0.481 203 L N 2.930 124.199 121.223 0.077 0.000 2.516 203 L HA 0.001 4.341 4.340 -0.000 0.000 0.288 203 L C 1.716 178.611 176.870 0.041 0.000 1.246 203 L CA -0.519 54.362 54.840 0.069 0.000 0.844 203 L CB 0.257 42.365 42.059 0.082 0.000 1.106 203 L HN 0.603 nan 8.230 nan 0.000 0.509 204 D N 1.113 121.533 120.400 0.032 0.000 2.865 204 D HA -0.256 4.384 4.640 -0.000 0.000 0.271 204 D C 0.810 177.121 176.300 0.018 0.000 1.158 204 D CA 1.939 55.952 54.000 0.021 0.000 1.048 204 D CB -0.200 40.611 40.800 0.017 0.000 1.380 204 D HN 0.551 nan 8.370 nan 0.000 0.520 205 N N 1.747 120.458 118.700 0.017 0.000 2.994 205 N HA 0.088 4.828 4.740 -0.000 0.000 0.306 205 N C -0.330 175.188 175.510 0.014 0.000 1.348 205 N CA 0.128 53.186 53.050 0.013 0.000 1.109 205 N CB 0.696 39.189 38.487 0.011 0.000 1.415 205 N HN 0.408 nan 8.380 nan 0.000 0.529 206 Q N -0.457 119.352 119.800 0.016 0.000 2.416 206 Q HA 0.355 4.695 4.340 -0.000 0.000 0.279 206 Q C 0.486 176.492 176.000 0.010 0.000 1.101 206 Q CA -0.785 55.026 55.803 0.013 0.000 0.830 206 Q CB 1.732 30.480 28.738 0.018 0.000 1.402 206 Q HN 0.062 nan 8.270 nan 0.000 0.445 207 Q N -0.206 119.597 119.800 0.005 0.000 2.390 207 Q HA 0.135 4.475 4.340 -0.000 0.000 0.216 207 Q C 0.124 176.124 176.000 -0.001 0.000 0.916 207 Q CA 0.879 56.683 55.803 0.002 0.000 0.911 207 Q CB 0.681 29.419 28.738 0.000 0.000 1.035 207 Q HN 0.569 nan 8.270 nan 0.000 0.541 208 T N 3.693 118.245 114.554 -0.004 0.000 2.837 208 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 208 T C -2.404 172.287 174.700 -0.014 0.000 0.984 208 T CA -1.215 60.878 62.100 -0.012 0.000 1.049 208 T CB 1.541 70.398 68.868 -0.019 0.000 0.947 208 T HN -0.064 nan 8.240 nan 0.000 0.472 209 P HA 0.384 nan 4.420 nan 0.000 0.277 209 P C -0.690 176.571 177.300 -0.065 0.000 1.240 209 P CA -0.475 62.611 63.100 -0.023 0.000 0.798 209 P CB 0.568 32.255 31.700 -0.021 0.000 0.979 210 T N 1.015 115.518 114.554 -0.084 0.000 2.807 210 T HA 0.378 4.728 4.350 -0.000 0.000 0.279 210 T C -0.402 174.089 174.700 -0.348 0.000 0.993 210 T CA -0.469 61.475 62.100 -0.260 0.000 0.970 210 T CB 0.870 69.527 68.868 -0.352 0.000 0.950 210 T HN -0.016 nan 8.240 nan 0.000 0.441 211 V N 4.406 124.059 119.914 -0.436 0.000 2.383 211 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 211 V C -0.706 174.978 176.094 -0.684 0.000 1.036 211 V CA -0.629 61.406 62.300 -0.440 0.000 0.889 211 V CB 0.086 31.694 31.823 -0.359 0.000 0.985 211 V HN 0.746 nan 8.190 nan 0.000 0.459 212 F N 3.864 123.547 119.950 -0.446 0.000 2.492 212 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 212 F C -0.287 175.030 175.800 -0.805 0.000 1.079 212 F CA -0.684 57.033 58.000 -0.471 0.000 0.967 212 F CB 1.572 40.373 39.000 -0.332 0.000 1.169 212 F HN 0.343 nan 8.300 nan 0.000 0.472 213 Y N 1.655 121.875 120.300 -0.134 0.000 2.352 213 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 213 Y C -0.191 175.549 175.900 -0.267 0.000 0.992 213 Y CA -0.841 57.123 58.100 -0.227 0.000 1.100 213 Y CB 1.061 39.488 38.460 -0.055 0.000 1.192 213 Y HN 0.411 nan 8.280 nan 0.000 0.458 214 H N 3.913 123.007 119.070 0.040 0.000 2.481 214 H HA 0.368 4.924 4.556 -0.000 0.000 0.333 214 H C -1.350 173.916 175.328 -0.104 0.000 1.066 214 H CA -1.089 54.993 56.048 0.058 0.000 1.209 214 H CB 1.073 30.859 29.762 0.040 0.000 1.445 214 H HN 0.520 nan 8.280 nan 0.000 0.488 215 F N 1.015 121.141 119.950 0.294 0.000 2.495 215 F HA 0.236 4.763 4.527 -0.000 0.000 0.327 215 F C 0.682 176.747 175.800 0.442 0.000 1.103 215 F CA -0.744 57.446 58.000 0.318 0.000 0.949 215 F CB 1.984 41.140 39.000 0.259 0.000 1.142 215 F HN 0.460 nan 8.300 nan 0.000 0.457 216 E N 3.348 123.845 120.200 0.496 0.000 2.183 216 E HA 0.328 4.677 4.350 -0.000 0.000 0.271 216 E C -0.707 175.910 176.600 0.028 0.000 0.919 216 E CA -0.969 55.599 56.400 0.280 0.000 0.781 216 E CB 1.295 31.064 29.700 0.115 0.000 1.140 216 E HN 0.629 nan 8.360 nan 0.000 0.402 217 R N 2.583 122.786 120.500 -0.495 0.000 2.316 217 R HA 0.081 4.421 4.340 -0.000 0.000 0.314 217 R C 0.481 176.500 176.300 -0.468 0.000 1.069 217 R CA 0.672 56.105 56.100 -1.110 0.000 0.959 217 R CB 0.468 29.888 30.300 -1.467 0.000 0.987 217 R HN 0.738 nan 8.270 nan 0.000 0.446 218 T N 0.422 114.761 114.554 -0.359 0.000 3.001 218 T HA 0.416 4.766 4.350 -0.000 0.000 0.251 218 T C 0.349 174.959 174.700 -0.149 0.000 1.040 218 T CA 0.220 62.213 62.100 -0.178 0.000 0.985 218 T CB 0.633 69.446 68.868 -0.092 0.000 1.011 218 T HN 0.558 nan 8.240 nan 0.000 0.509 219 A N 0.000 122.706 122.820 -0.191 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.971 52.037 -0.109 0.000 0.836 219 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486