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 3cgi_1_C DATA FIRST_RESID 4 DATA SEQUENCE QPTTDRMIQE YVPGKQVTLA HLIANPGKDL FKKLGLQDAV SAIGILTITP DATA SEQUENCE SEASIIACDI ATKSGAVEIG FLDRFTGAVV LTGDVSAVEY ALKQVTRTLG DATA SEQUENCE EMMQFTTCSI TRTLEHHHH 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.000 176.000 0.001 0.000 1.003 4 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 5 P HA 0.276 nan 4.420 nan 0.000 0.274 5 P C -0.299 177.002 177.300 0.001 0.000 1.231 5 P CA -0.058 63.042 63.100 0.001 0.000 0.790 5 P CB 0.610 32.311 31.700 0.001 0.000 0.951 6 T N 0.596 115.150 114.554 0.002 0.000 2.928 6 T HA 0.089 4.428 4.350 -0.017 0.000 0.305 6 T C 1.151 175.853 174.700 0.002 0.000 1.035 6 T CA 0.514 62.615 62.100 0.002 0.000 1.145 6 T CB 0.635 69.504 68.868 0.002 0.000 0.963 6 T HN 0.603 nan 8.240 nan 0.000 0.545 7 T N 1.162 115.717 114.554 0.002 0.000 3.056 7 T HA 0.075 4.415 4.350 -0.017 0.000 0.243 7 T C 0.236 174.938 174.700 0.003 0.000 0.995 7 T CA -0.143 61.958 62.100 0.002 0.000 1.091 7 T CB 0.027 68.896 68.868 0.002 0.000 0.990 7 T HN 0.497 nan 8.240 nan 0.000 0.464 8 D N 2.413 122.815 120.400 0.003 0.000 2.458 8 D HA 0.303 4.933 4.640 -0.017 0.000 0.243 8 D C 0.102 176.405 176.300 0.004 0.000 1.146 8 D CA 0.614 54.616 54.000 0.003 0.000 0.877 8 D CB 0.570 41.372 40.800 0.003 0.000 1.176 8 D HN 0.336 nan 8.370 nan 0.000 0.461 9 R N 2.053 122.556 120.500 0.005 0.000 2.584 9 R HA 0.560 4.890 4.340 -0.017 0.000 0.276 9 R C -1.293 175.011 176.300 0.007 0.000 1.046 9 R CA -0.612 55.492 56.100 0.006 0.000 0.906 9 R CB 1.477 31.780 30.300 0.006 0.000 1.215 9 R HN 0.402 nan 8.270 nan 0.000 0.449 10 M N 4.310 123.916 119.600 0.009 0.000 2.520 10 M HA 0.436 4.906 4.480 -0.017 0.000 0.283 10 M C -1.018 175.290 176.300 0.013 0.000 1.237 10 M CA -0.848 54.458 55.300 0.009 0.000 0.885 10 M CB 2.537 35.143 32.600 0.009 0.000 1.727 10 M HN 0.506 nan 8.290 nan 0.000 0.468 11 I N 2.193 122.770 120.570 0.012 0.000 2.395 11 I HA 0.182 4.342 4.170 -0.017 0.000 0.289 11 I C 0.051 176.179 176.117 0.019 0.000 1.023 11 I CA -0.275 61.034 61.300 0.015 0.000 1.350 11 I CB 1.174 39.178 38.000 0.006 0.000 1.409 11 I HN 0.582 nan 8.210 nan 0.000 0.507 12 Q N 6.726 126.548 119.800 0.036 0.000 2.348 12 Q HA 0.370 4.700 4.340 -0.017 0.000 0.265 12 Q C -1.179 174.853 176.000 0.053 0.000 0.998 12 Q CA -0.733 55.099 55.803 0.048 0.000 0.831 12 Q CB 1.385 30.166 28.738 0.070 0.000 1.251 12 Q HN 0.559 nan 8.270 nan 0.000 0.456 13 E N 4.091 124.296 120.200 0.008 0.000 2.105 13 E HA 0.121 4.461 4.350 -0.017 0.000 0.285 13 E C -1.053 175.539 176.600 -0.013 0.000 1.055 13 E CA -0.523 55.841 56.400 -0.061 0.000 0.843 13 E CB 0.300 29.953 29.700 -0.079 0.000 1.067 13 E HN 0.593 nan 8.360 nan 0.000 0.398 14 Y N 0.995 121.292 120.300 -0.006 0.000 2.304 14 Y HA 0.487 5.027 4.550 -0.017 0.000 0.328 14 Y C -0.105 175.789 175.900 -0.009 0.000 1.123 14 Y CA -1.175 56.920 58.100 -0.007 0.000 1.218 14 Y CB 0.685 39.142 38.460 -0.004 0.000 1.207 14 Y HN 0.158 nan 8.280 nan 0.000 0.495 15 V N 1.225 121.237 119.914 0.164 0.000 3.012 15 V HA 0.654 4.764 4.120 -0.017 0.000 0.307 15 V C -2.690 173.454 176.094 0.083 0.000 1.166 15 V CA -2.161 60.195 62.300 0.093 0.000 0.974 15 V CB 1.375 33.206 31.823 0.014 0.000 1.040 15 V HN 0.857 nan 8.190 nan 0.000 0.428 16 P HA 0.429 nan 4.420 nan 0.000 0.275 16 P C 0.385 177.667 177.300 -0.029 0.000 1.227 16 P CA 0.450 63.563 63.100 0.021 0.000 0.781 16 P CB 1.060 32.772 31.700 0.020 0.000 0.906 17 G N 2.007 110.780 108.800 -0.045 0.000 2.621 17 G HA2 0.338 4.287 3.960 -0.017 0.000 0.271 17 G HA3 0.338 4.287 3.960 -0.017 0.000 0.271 17 G C -0.769 174.018 174.900 -0.188 0.000 1.236 17 G CA -0.723 44.320 45.100 -0.096 0.000 0.958 17 G HN 0.470 nan 8.290 nan 0.000 0.512 18 K N 0.379 120.588 120.400 -0.318 0.000 2.449 18 K HA 0.393 4.703 4.320 -0.017 0.000 0.257 18 K C -0.484 175.859 176.600 -0.428 0.000 0.989 18 K CA -0.187 55.670 56.287 -0.717 0.000 0.916 18 K CB 1.544 33.316 32.500 -1.213 0.000 1.136 18 K HN 0.543 nan 8.250 nan 0.000 0.439 19 Q N 2.006 121.762 119.800 -0.074 0.000 2.352 19 Q HA 0.283 4.613 4.340 -0.017 0.000 0.270 19 Q C -1.675 174.474 176.000 0.249 0.000 1.006 19 Q CA -0.730 55.158 55.803 0.141 0.000 0.880 19 Q CB 2.008 30.772 28.738 0.043 0.000 1.392 19 Q HN 0.323 nan 8.270 nan 0.000 0.401 20 V N 3.937 123.984 119.914 0.222 0.000 2.318 20 V HA 0.216 4.326 4.120 -0.017 0.000 0.271 20 V C 0.535 176.677 176.094 0.080 0.000 1.030 20 V CA 0.024 62.398 62.300 0.123 0.000 0.844 20 V CB 1.058 32.921 31.823 0.066 0.000 1.015 20 V HN 1.004 nan 8.190 nan 0.000 0.460 21 T N 4.822 119.415 114.554 0.064 0.000 3.009 21 T HA 0.220 4.559 4.350 -0.017 0.000 0.258 21 T C 0.193 174.916 174.700 0.039 0.000 1.063 21 T CA 0.662 62.790 62.100 0.047 0.000 1.139 21 T CB 0.051 68.942 68.868 0.039 0.000 0.890 21 T HN 0.204 nan 8.240 nan 0.000 0.471 22 L N 0.731 121.978 121.223 0.040 0.000 2.408 22 L HA 0.732 5.062 4.340 -0.017 0.000 0.268 22 L C -1.306 175.593 176.870 0.048 0.000 0.986 22 L CA -0.810 54.056 54.840 0.043 0.000 0.820 22 L CB 1.870 43.948 42.059 0.031 0.000 1.303 22 L HN 0.020 nan 8.230 nan 0.000 0.411 23 A N 2.817 125.678 122.820 0.068 0.000 2.876 23 A HA 0.545 4.854 4.320 -0.017 0.000 0.309 23 A C -1.543 176.096 177.584 0.091 0.000 1.168 23 A CA -0.313 51.755 52.037 0.051 0.000 0.762 23 A CB -0.099 18.910 19.000 0.016 0.000 1.262 23 A HN 0.743 nan 8.150 nan 0.000 0.435 24 H N 1.274 120.337 119.070 -0.010 0.000 2.547 24 H HA 0.654 5.200 4.556 -0.017 0.000 0.342 24 H C -1.066 174.261 175.328 -0.002 0.000 1.048 24 H CA -0.594 55.453 56.048 -0.001 0.000 1.204 24 H CB 1.408 31.173 29.762 0.006 0.000 1.493 24 H HN 0.583 nan 8.280 nan 0.000 0.511 25 L N 6.261 127.251 121.223 -0.388 0.000 2.289 25 L HA 0.470 4.800 4.340 -0.017 0.000 0.285 25 L C -1.216 175.497 176.870 -0.261 0.000 1.049 25 L CA -0.170 54.531 54.840 -0.232 0.000 0.804 25 L CB 0.482 42.442 42.059 -0.166 0.000 1.195 25 L HN 0.676 nan 8.230 nan 0.000 0.428 26 I N 6.020 126.561 120.570 -0.048 0.000 2.420 26 I HA 0.340 4.500 4.170 -0.017 0.000 0.282 26 I C 0.975 177.097 176.117 0.010 0.000 1.019 26 I CA -0.432 60.880 61.300 0.020 0.000 1.130 26 I CB 1.732 39.797 38.000 0.108 0.000 1.262 26 I HN 0.843 nan 8.210 nan 0.000 0.454 27 A N 5.021 127.838 122.820 -0.005 0.000 1.969 27 A HA -0.079 4.231 4.320 -0.017 0.000 0.218 27 A C 1.107 178.684 177.584 -0.012 0.000 1.169 27 A CA 1.208 53.242 52.037 -0.006 0.000 0.635 27 A CB -0.112 18.886 19.000 -0.003 0.000 0.810 27 A HN 0.808 nan 8.150 nan 0.000 0.445 28 N N -0.059 118.634 118.700 -0.013 0.000 2.722 28 N HA 0.191 4.921 4.740 -0.017 0.000 0.242 28 N C -3.288 172.180 175.510 -0.069 0.000 1.398 28 N CA -1.127 51.891 53.050 -0.054 0.000 0.755 28 N CB 1.401 39.859 38.487 -0.047 0.000 1.268 28 N HN 0.071 nan 8.380 nan 0.000 0.522 29 P HA 0.172 nan 4.420 nan 0.000 0.274 29 P C 0.508 177.630 177.300 -0.298 0.000 1.231 29 P CA 0.107 63.154 63.100 -0.088 0.000 0.790 29 P CB 0.856 32.589 31.700 0.056 0.000 0.951 30 G N 1.330 109.788 108.800 -0.569 0.000 2.554 30 G HA2 -0.022 3.928 3.960 -0.017 0.000 0.238 30 G HA3 -0.022 3.928 3.960 -0.017 0.000 0.238 30 G C 0.941 175.638 174.900 -0.339 0.000 1.259 30 G CA -0.385 44.145 45.100 -0.949 0.000 0.843 30 G HN 0.603 nan 8.290 nan 0.000 0.582 31 K N 0.173 120.422 120.400 -0.252 0.000 2.103 31 K HA -0.164 4.146 4.320 -0.017 0.000 0.207 31 K C 1.803 178.411 176.600 0.013 0.000 1.048 31 K CA 1.921 58.153 56.287 -0.092 0.000 0.930 31 K CB -0.089 32.359 32.500 -0.087 0.000 0.716 31 K HN 0.584 nan 8.250 nan 0.000 0.444 32 D N 0.230 120.621 120.400 -0.016 0.000 2.117 32 D HA -0.163 4.467 4.640 -0.017 0.000 0.198 32 D C 1.889 178.212 176.300 0.038 0.000 0.982 32 D CA 0.700 54.712 54.000 0.022 0.000 0.828 32 D CB 0.002 40.816 40.800 0.022 0.000 0.967 32 D HN 0.172 nan 8.370 nan 0.000 0.464 33 L N -0.443 120.795 121.223 0.026 0.000 2.017 33 L HA -0.046 4.284 4.340 -0.017 0.000 0.208 33 L C 2.024 178.950 176.870 0.093 0.000 1.073 33 L CA 1.566 56.434 54.840 0.048 0.000 0.745 33 L CB -0.997 41.082 42.059 0.034 0.000 0.894 33 L HN 0.082 nan 8.230 nan 0.000 0.432 34 F N 0.542 120.468 119.950 -0.041 0.000 2.095 34 F HA -0.269 4.249 4.527 -0.015 0.000 0.298 34 F C 2.379 178.182 175.800 0.006 0.000 1.104 34 F CA 2.112 60.102 58.000 -0.017 0.000 1.232 34 F CB -0.195 38.779 39.000 -0.043 0.000 0.987 34 F HN 0.073 nan 8.300 nan 0.000 0.475 35 K N -0.118 120.367 120.400 0.142 0.000 2.057 35 K HA -0.145 4.165 4.320 -0.017 0.000 0.206 35 K C 2.010 178.607 176.600 -0.004 0.000 1.050 35 K CA 1.370 57.688 56.287 0.052 0.000 0.935 35 K CB -0.221 32.321 32.500 0.071 0.000 0.715 35 K HN 0.203 nan 8.250 nan 0.000 0.439 36 K N 0.890 121.295 120.400 0.008 0.000 2.280 36 K HA -0.069 4.241 4.320 -0.017 0.000 0.202 36 K C 1.716 178.298 176.600 -0.030 0.000 1.047 36 K CA 0.809 57.091 56.287 -0.008 0.000 0.942 36 K CB -0.018 32.484 32.500 0.005 0.000 0.739 36 K HN 0.122 nan 8.250 nan 0.000 0.457 37 L N -0.334 120.870 121.223 -0.032 0.000 2.599 37 L HA 0.034 4.363 4.340 -0.017 0.000 0.230 37 L C 1.095 177.926 176.870 -0.064 0.000 1.141 37 L CA 0.409 55.241 54.840 -0.014 0.000 0.877 37 L CB -0.133 41.958 42.059 0.052 0.000 1.009 37 L HN 0.430 nan 8.230 nan 0.000 0.447 38 G N 0.467 109.212 108.800 -0.091 0.000 2.143 38 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.248 38 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.248 38 G C 0.230 175.074 174.900 -0.093 0.000 0.991 38 G CA -0.154 44.894 45.100 -0.087 0.000 0.689 38 G HN 0.238 nan 8.290 nan 0.000 0.522 39 L N -0.078 121.015 121.223 -0.217 0.000 2.417 39 L HA 0.448 4.778 4.340 -0.017 0.000 0.268 39 L C 1.038 177.812 176.870 -0.160 0.000 1.158 39 L CA -0.186 54.446 54.840 -0.346 0.000 0.819 39 L CB 0.777 42.207 42.059 -1.049 0.000 1.112 39 L HN 0.304 nan 8.230 nan 0.000 0.458 40 Q N 1.136 120.916 119.800 -0.033 0.000 2.286 40 Q HA 0.366 4.696 4.340 -0.017 0.000 0.250 40 Q C -1.047 175.067 176.000 0.190 0.000 1.021 40 Q CA -0.887 54.963 55.803 0.078 0.000 0.930 40 Q CB 1.448 30.213 28.738 0.045 0.000 1.266 40 Q HN 0.560 nan 8.270 nan 0.000 0.491 41 D N -1.143 119.348 120.400 0.152 0.000 9.601 41 D HA -0.172 4.458 4.640 -0.017 0.000 0.351 41 D C -0.968 175.430 176.300 0.163 0.000 2.917 41 D CA 0.856 54.940 54.000 0.141 0.000 2.218 41 D CB -0.368 40.510 40.800 0.130 0.000 1.166 41 D HN 0.687 nan 8.370 nan 0.000 1.105 42 A N 0.126 122.973 122.820 0.045 0.000 2.406 42 A HA 0.436 4.746 4.320 -0.017 0.000 0.243 42 A C 0.699 178.113 177.584 -0.283 0.000 1.082 42 A CA -0.296 51.697 52.037 -0.073 0.000 0.786 42 A CB 0.443 19.397 19.000 -0.078 0.000 1.029 42 A HN 0.417 nan 8.150 nan 0.000 0.495 43 V N 1.731 121.296 119.914 -0.581 0.000 2.788 43 V HA 0.338 4.448 4.120 -0.017 0.000 0.307 43 V C 0.934 176.623 176.094 -0.676 0.000 1.069 43 V CA 1.134 62.703 62.300 -1.220 0.000 1.173 43 V CB 0.384 31.722 31.823 -0.807 0.000 0.925 43 V HN 1.286 nan 8.190 nan 0.000 0.492 44 S N 2.986 118.317 115.700 -0.614 0.000 2.671 44 S HA 0.842 5.302 4.470 -0.017 0.000 0.277 44 S C -0.396 174.171 174.600 -0.055 0.000 1.165 44 S CA -0.381 57.715 58.200 -0.173 0.000 0.822 44 S CB 1.609 64.800 63.200 -0.015 0.000 1.150 44 S HN 1.440 nan 8.310 nan 0.000 0.479 45 A N 0.883 123.697 122.820 -0.010 0.000 2.520 45 A HA 0.564 4.874 4.320 -0.017 0.000 0.235 45 A C 0.370 177.998 177.584 0.073 0.000 1.065 45 A CA -0.131 51.918 52.037 0.020 0.000 0.764 45 A CB -0.880 18.123 19.000 0.006 0.000 1.002 45 A HN 1.437 nan 8.150 nan 0.000 0.502 46 I N -1.209 119.405 120.570 0.073 0.000 2.730 46 I HA 0.836 4.996 4.170 -0.017 0.000 0.298 46 I C 0.073 176.203 176.117 0.020 0.000 1.089 46 I CA -0.897 60.443 61.300 0.067 0.000 1.041 46 I CB 2.429 40.495 38.000 0.109 0.000 1.235 46 I HN 0.635 nan 8.210 nan 0.000 0.423 47 G N 5.043 113.835 108.800 -0.015 0.000 2.461 47 G HA2 0.740 4.690 3.960 -0.017 0.000 0.323 47 G HA3 0.740 4.690 3.960 -0.017 0.000 0.323 47 G C -1.230 173.645 174.900 -0.042 0.000 1.229 47 G CA -0.660 44.425 45.100 -0.024 0.000 0.941 47 G HN 0.541 nan 8.290 nan 0.000 0.477 48 I N 1.481 122.054 120.570 0.005 0.000 2.389 48 I HA 0.408 4.568 4.170 -0.017 0.000 0.288 48 I C -0.349 175.771 176.117 0.005 0.000 0.999 48 I CA -0.369 60.926 61.300 -0.007 0.000 1.129 48 I CB 1.991 40.020 38.000 0.048 0.000 1.288 48 I HN 0.168 nan 8.210 nan 0.000 0.444 49 L N 5.407 126.612 121.223 -0.030 0.000 2.346 49 L HA 0.647 4.977 4.340 -0.017 0.000 0.276 49 L C -0.369 176.506 176.870 0.008 0.000 1.006 49 L CA -0.408 54.425 54.840 -0.012 0.000 0.817 49 L CB 2.219 44.255 42.059 -0.038 0.000 1.272 49 L HN 0.484 nan 8.230 nan 0.000 0.421 50 T N 4.083 118.653 114.554 0.026 0.000 2.786 50 T HA 0.686 5.026 4.350 -0.017 0.000 0.283 50 T C -0.461 174.271 174.700 0.053 0.000 0.992 50 T CA -0.206 61.918 62.100 0.041 0.000 0.954 50 T CB 0.825 69.716 68.868 0.039 0.000 0.934 50 T HN 0.252 nan 8.240 nan 0.000 0.440 51 I N 2.687 123.296 120.570 0.065 0.000 2.534 51 I HA 0.398 4.558 4.170 -0.017 0.000 0.288 51 I C -0.214 175.971 176.117 0.112 0.000 1.077 51 I CA -0.660 60.700 61.300 0.101 0.000 1.051 51 I CB 2.499 40.545 38.000 0.078 0.000 1.234 51 I HN 0.480 nan 8.210 nan 0.000 0.425 52 T N 6.530 121.167 114.554 0.138 0.000 2.841 52 T HA 0.473 4.813 4.350 -0.017 0.000 0.283 52 T C -2.628 172.129 174.700 0.095 0.000 1.000 52 T CA -1.434 60.719 62.100 0.088 0.000 0.977 52 T CB 1.903 70.792 68.868 0.034 0.000 0.979 52 T HN 0.281 nan 8.240 nan 0.000 0.446 53 P HA 0.154 nan 4.420 nan 0.000 0.274 53 P C 0.946 178.294 177.300 0.081 0.000 1.246 53 P CA -0.420 62.714 63.100 0.057 0.000 0.795 53 P CB 0.661 32.384 31.700 0.039 0.000 1.006 54 S N 0.302 116.034 115.700 0.053 0.000 2.382 54 S HA -0.202 4.258 4.470 -0.017 0.000 0.228 54 S C 1.456 176.060 174.600 0.008 0.000 1.027 54 S CA 1.307 59.530 58.200 0.037 0.000 0.991 54 S CB -1.133 62.088 63.200 0.034 0.000 0.823 54 S HN 0.376 nan 8.310 nan 0.000 0.469 55 E N 2.375 122.576 120.200 0.002 0.000 2.209 55 E HA 0.082 4.422 4.350 -0.017 0.000 0.196 55 E C 2.151 178.758 176.600 0.010 0.000 0.993 55 E CA 1.029 57.419 56.400 -0.016 0.000 0.819 55 E CB -0.744 28.952 29.700 -0.006 0.000 0.745 55 E HN 0.731 nan 8.360 nan 0.000 0.477 56 A N 0.892 123.751 122.820 0.064 0.000 2.125 56 A HA -0.200 4.109 4.320 -0.017 0.000 0.219 56 A C 2.205 179.786 177.584 -0.005 0.000 1.156 56 A CA 1.526 53.603 52.037 0.067 0.000 0.671 56 A CB -0.832 18.297 19.000 0.215 0.000 0.794 56 A HN 0.346 nan 8.150 nan 0.000 0.459 57 S N 0.481 116.180 115.700 -0.001 0.000 2.387 57 S HA -0.219 4.240 4.470 -0.017 0.000 0.230 57 S C 1.785 176.360 174.600 -0.042 0.000 1.035 57 S CA 1.606 59.792 58.200 -0.024 0.000 1.014 57 S CB -0.838 62.354 63.200 -0.013 0.000 0.836 57 S HN 0.550 nan 8.310 nan 0.000 0.466 58 I N 1.348 121.893 120.570 -0.042 0.000 2.226 58 I HA -0.134 4.026 4.170 -0.017 0.000 0.245 58 I C 2.446 178.534 176.117 -0.049 0.000 1.100 58 I CA 1.404 62.677 61.300 -0.044 0.000 1.374 58 I CB -0.436 37.539 38.000 -0.042 0.000 1.057 58 I HN 0.309 nan 8.210 nan 0.000 0.413 59 I N 0.812 121.349 120.570 -0.056 0.000 2.202 59 I HA -0.244 3.916 4.170 -0.017 0.000 0.242 59 I C 2.869 178.926 176.117 -0.100 0.000 1.091 59 I CA 1.239 62.493 61.300 -0.076 0.000 1.368 59 I CB -0.572 37.373 38.000 -0.092 0.000 1.058 59 I HN 0.158 nan 8.210 nan 0.000 0.410 60 A N 0.165 122.916 122.820 -0.115 0.000 1.908 60 A HA -0.261 4.049 4.320 -0.017 0.000 0.218 60 A C 2.471 179.999 177.584 -0.093 0.000 1.181 60 A CA 2.034 53.998 52.037 -0.120 0.000 0.627 60 A CB -1.285 17.647 19.000 -0.113 0.000 0.818 60 A HN 0.551 nan 8.150 nan 0.000 0.445 61 C N -1.037 118.218 119.300 -0.075 0.000 2.429 61 C HA -0.088 4.361 4.460 -0.017 0.000 0.277 61 C C 2.489 177.446 174.990 -0.055 0.000 1.262 61 C CA 1.296 60.276 59.018 -0.062 0.000 1.733 61 C CB -1.210 26.500 27.740 -0.050 0.000 2.010 61 C HN 0.789 nan 8.230 nan 0.000 0.483 62 D N 0.657 121.025 120.400 -0.054 0.000 2.084 62 D HA -0.117 4.512 4.640 -0.017 0.000 0.194 62 D C 1.847 178.116 176.300 -0.051 0.000 0.990 62 D CA 1.355 55.328 54.000 -0.046 0.000 0.826 62 D CB -0.237 40.537 40.800 -0.043 0.000 0.971 62 D HN 0.461 nan 8.370 nan 0.000 0.453 63 I N 0.441 120.969 120.570 -0.070 0.000 2.163 63 I HA -0.293 3.867 4.170 -0.017 0.000 0.243 63 I C 2.478 178.548 176.117 -0.079 0.000 1.085 63 I CA 1.237 62.488 61.300 -0.082 0.000 1.347 63 I CB -0.361 37.571 38.000 -0.113 0.000 1.044 63 I HN 0.076 nan 8.210 nan 0.000 0.408 64 A N 0.779 123.551 122.820 -0.079 0.000 1.873 64 A HA -0.219 4.091 4.320 -0.017 0.000 0.215 64 A C 2.445 180.007 177.584 -0.037 0.000 1.186 64 A CA 2.427 54.422 52.037 -0.070 0.000 0.616 64 A CB -1.242 17.715 19.000 -0.071 0.000 0.823 64 A HN 0.526 nan 8.150 nan 0.000 0.442 65 T N -2.241 112.294 114.554 -0.032 0.000 2.951 65 T HA -0.028 4.312 4.350 -0.017 0.000 0.268 65 T C 1.651 176.349 174.700 -0.004 0.000 1.073 65 T CA 1.493 63.584 62.100 -0.015 0.000 1.134 65 T CB -0.217 68.641 68.868 -0.016 0.000 0.884 65 T HN 0.495 nan 8.240 nan 0.000 0.479 66 K N 1.449 121.843 120.400 -0.010 0.000 2.365 66 K HA 0.084 4.394 4.320 -0.017 0.000 0.197 66 K C 2.613 179.226 176.600 0.022 0.000 1.042 66 K CA 0.918 57.205 56.287 0.001 0.000 0.987 66 K CB 0.002 32.496 32.500 -0.010 0.000 0.779 66 K HN 0.564 nan 8.250 nan 0.000 0.484 67 S N -0.419 115.296 115.700 0.024 0.000 2.489 67 S HA 0.083 4.543 4.470 -0.017 0.000 0.228 67 S C 0.936 175.643 174.600 0.178 0.000 0.995 67 S CA 0.462 58.716 58.200 0.090 0.000 0.934 67 S CB 0.273 63.463 63.200 -0.018 0.000 0.771 67 S HN 0.321 nan 8.310 nan 0.000 0.522 68 G N 0.116 108.975 108.800 0.099 0.000 2.367 68 G HA2 0.459 4.409 3.960 -0.017 0.000 0.272 68 G HA3 0.459 4.409 3.960 -0.017 0.000 0.272 68 G C -0.900 174.026 174.900 0.044 0.000 1.271 68 G CA -0.404 44.744 45.100 0.079 0.000 0.893 68 G HN 0.806 nan 8.290 nan 0.000 0.485 69 A N 0.108 122.948 122.820 0.034 0.000 3.077 69 A HA 0.598 4.908 4.320 -0.017 0.000 0.255 69 A C -0.038 177.559 177.584 0.021 0.000 1.728 69 A CA 0.027 52.076 52.037 0.021 0.000 1.383 69 A CB -0.776 18.232 19.000 0.012 0.000 1.097 69 A HN 1.257 nan 8.150 nan 0.000 0.634 70 V N 1.181 121.107 119.914 0.020 0.000 2.680 70 V HA 0.390 4.500 4.120 -0.017 0.000 0.309 70 V C -0.206 175.890 176.094 0.003 0.000 1.052 70 V CA -0.734 61.573 62.300 0.012 0.000 0.908 70 V CB 1.961 33.789 31.823 0.009 0.000 1.001 70 V HN 0.688 nan 8.190 nan 0.000 0.431 71 E N 2.872 123.073 120.200 0.001 0.000 2.235 71 E HA 0.531 4.871 4.350 -0.017 0.000 0.265 71 E C -0.967 175.619 176.600 -0.023 0.000 0.940 71 E CA -0.817 55.580 56.400 -0.004 0.000 0.819 71 E CB 2.925 32.631 29.700 0.010 0.000 1.206 71 E HN 0.490 nan 8.360 nan 0.000 0.409 72 I N 2.038 122.592 120.570 -0.026 0.000 2.322 72 I HA 0.065 4.225 4.170 -0.017 0.000 0.292 72 I C 1.499 177.589 176.117 -0.044 0.000 1.060 72 I CA 0.105 61.376 61.300 -0.048 0.000 1.309 72 I CB 0.877 38.860 38.000 -0.029 0.000 1.415 72 I HN 0.678 nan 8.210 nan 0.000 0.492 73 G N 7.382 116.121 108.800 -0.103 0.000 2.434 73 G HA2 -0.061 3.889 3.960 -0.017 0.000 0.214 73 G HA3 -0.061 3.889 3.960 -0.017 0.000 0.214 73 G C 0.279 175.190 174.900 0.019 0.000 1.202 73 G CA 0.633 45.676 45.100 -0.095 0.000 0.788 73 G HN 0.630 nan 8.290 nan 0.000 0.539 74 F N -2.459 117.461 119.950 -0.049 0.000 2.693 74 F HA 0.719 5.240 4.527 -0.011 0.000 0.309 74 F C -1.620 174.164 175.800 -0.027 0.000 1.129 74 F CA -1.778 56.201 58.000 -0.036 0.000 0.948 74 F CB 1.558 40.535 39.000 -0.038 0.000 1.315 74 F HN 0.135 nan 8.300 nan 0.000 0.447 75 L N 2.452 123.840 121.223 0.275 0.000 2.362 75 L HA 0.642 4.972 4.340 -0.017 0.000 0.275 75 L C -1.638 175.368 176.870 0.226 0.000 0.998 75 L CA -0.088 54.848 54.840 0.161 0.000 0.820 75 L CB 1.797 43.884 42.059 0.046 0.000 1.270 75 L HN 0.769 nan 8.230 nan 0.000 0.415 76 D N 3.488 124.008 120.400 0.199 0.000 2.446 76 D HA 0.256 4.886 4.640 -0.017 0.000 0.251 76 D C 0.714 177.010 176.300 -0.008 0.000 1.137 76 D CA -0.408 53.677 54.000 0.142 0.000 0.890 76 D CB 1.123 42.056 40.800 0.221 0.000 1.071 76 D HN 0.752 nan 8.370 nan 0.000 0.528 77 R N 2.164 122.515 120.500 -0.248 0.000 2.339 77 R HA 0.054 4.384 4.340 -0.017 0.000 0.199 77 R C 0.586 176.640 176.300 -0.411 0.000 1.018 77 R CA 0.694 56.580 56.100 -0.356 0.000 1.036 77 R CB -0.300 29.729 30.300 -0.453 0.000 0.899 77 R HN 0.225 nan 8.270 nan 0.000 0.473 78 F N 0.853 120.821 119.950 0.030 0.000 2.374 78 F HA 0.073 4.594 4.527 -0.009 0.000 0.291 78 F C 2.399 178.212 175.800 0.021 0.000 1.084 78 F CA 1.092 59.104 58.000 0.019 0.000 1.413 78 F CB 0.146 39.150 39.000 0.006 0.000 1.099 78 F HN 0.141 nan 8.300 nan 0.000 0.534 79 T N -4.174 110.491 114.554 0.186 0.000 2.990 79 T HA 0.436 4.776 4.350 -0.017 0.000 0.249 79 T C 1.664 176.417 174.700 0.088 0.000 1.039 79 T CA 0.545 62.718 62.100 0.122 0.000 1.036 79 T CB 0.511 69.450 68.868 0.118 0.000 0.994 79 T HN 0.385 nan 8.240 nan 0.000 0.489 80 G N 1.448 110.293 108.800 0.075 0.000 2.141 80 G HA2 0.060 4.010 3.960 -0.017 0.000 0.231 80 G HA3 0.060 4.010 3.960 -0.017 0.000 0.231 80 G C 0.195 175.135 174.900 0.068 0.000 0.984 80 G CA -0.135 45.000 45.100 0.059 0.000 0.660 80 G HN 1.157 nan 8.290 nan 0.000 0.525 81 A N -0.462 122.423 122.820 0.109 0.000 2.327 81 A HA 0.811 5.120 4.320 -0.017 0.000 0.283 81 A C 0.089 177.722 177.584 0.083 0.000 1.127 81 A CA 0.070 52.184 52.037 0.129 0.000 0.810 81 A CB 1.525 20.675 19.000 0.249 0.000 1.066 81 A HN 1.239 nan 8.150 nan 0.000 0.492 82 V N 2.876 122.756 119.914 -0.056 0.000 2.623 82 V HA 0.405 4.515 4.120 -0.017 0.000 0.304 82 V C -0.662 175.206 176.094 -0.376 0.000 1.054 82 V CA -0.519 61.659 62.300 -0.204 0.000 0.882 82 V CB 1.823 33.572 31.823 -0.124 0.000 1.002 82 V HN 0.658 nan 8.190 nan 0.000 0.424 83 V N 6.236 125.723 119.914 -0.712 0.000 2.409 83 V HA 0.514 4.624 4.120 -0.017 0.000 0.291 83 V C -0.214 175.662 176.094 -0.363 0.000 1.020 83 V CA -0.393 61.548 62.300 -0.598 0.000 0.848 83 V CB 1.606 32.882 31.823 -0.912 0.000 0.990 83 V HN 0.648 nan 8.190 nan 0.000 0.430 84 L N 4.721 125.825 121.223 -0.198 0.000 2.334 84 L HA 0.807 5.137 4.340 -0.017 0.000 0.275 84 L C 0.406 177.242 176.870 -0.057 0.000 1.036 84 L CA -0.289 54.484 54.840 -0.112 0.000 0.807 84 L CB 2.133 44.146 42.059 -0.077 0.000 1.231 84 L HN 0.772 nan 8.230 nan 0.000 0.438 85 T N -1.191 113.352 114.554 -0.018 0.000 2.906 85 T HA 0.930 5.270 4.350 -0.017 0.000 0.295 85 T C -0.254 174.467 174.700 0.034 0.000 1.061 85 T CA -0.339 61.785 62.100 0.039 0.000 1.000 85 T CB 2.301 71.222 68.868 0.087 0.000 1.103 85 T HN 1.047 nan 8.240 nan 0.000 0.486 86 G N 1.153 109.979 108.800 0.043 0.000 2.356 86 G HA2 0.339 4.289 3.960 -0.017 0.000 0.288 86 G HA3 0.339 4.289 3.960 -0.017 0.000 0.288 86 G C -1.422 173.489 174.900 0.019 0.000 1.302 86 G CA -0.408 44.708 45.100 0.028 0.000 0.887 86 G HN 1.100 nan 8.290 nan 0.000 0.521 87 D N -0.892 119.515 120.400 0.012 0.000 2.449 87 D HA 0.224 4.854 4.640 -0.017 0.000 0.236 87 D C 1.645 177.949 176.300 0.008 0.000 1.149 87 D CA 0.578 54.581 54.000 0.005 0.000 0.878 87 D CB 1.615 42.415 40.800 0.001 0.000 1.198 87 D HN 0.838 nan 8.370 nan 0.000 0.446 88 V N 3.112 123.027 119.914 0.002 0.000 2.324 88 V HA -0.259 3.851 4.120 -0.017 0.000 0.250 88 V C 1.898 177.997 176.094 0.008 0.000 1.060 88 V CA 2.589 64.890 62.300 0.001 0.000 1.042 88 V CB -0.477 31.344 31.823 -0.004 0.000 0.650 88 V HN 0.722 nan 8.190 nan 0.000 0.450 89 S N 0.027 115.732 115.700 0.008 0.000 2.387 89 S HA -0.020 4.439 4.470 -0.017 0.000 0.226 89 S C 2.130 176.757 174.600 0.045 0.000 1.026 89 S CA 1.200 59.410 58.200 0.016 0.000 0.972 89 S CB -0.459 62.737 63.200 -0.006 0.000 0.814 89 S HN 0.825 nan 8.310 nan 0.000 0.477 90 A N 1.382 124.225 122.820 0.038 0.000 1.877 90 A HA -0.054 4.256 4.320 -0.017 0.000 0.216 90 A C 2.337 179.971 177.584 0.083 0.000 1.186 90 A CA 1.590 53.667 52.037 0.067 0.000 0.620 90 A CB -0.963 18.060 19.000 0.038 0.000 0.822 90 A HN 0.337 nan 8.150 nan 0.000 0.443 91 V N 0.008 119.948 119.914 0.043 0.000 2.358 91 V HA -0.256 3.853 4.120 -0.017 0.000 0.246 91 V C 2.526 178.631 176.094 0.019 0.000 1.047 91 V CA 2.274 64.587 62.300 0.021 0.000 1.035 91 V CB -0.721 31.106 31.823 0.006 0.000 0.658 91 V HN 0.778 nan 8.190 nan 0.000 0.452 92 E N -0.654 119.565 120.200 0.032 0.000 2.077 92 E HA -0.286 4.054 4.350 -0.017 0.000 0.193 92 E C 2.203 178.841 176.600 0.063 0.000 0.989 92 E CA 1.702 58.119 56.400 0.028 0.000 0.800 92 E CB -0.248 29.469 29.700 0.029 0.000 0.746 92 E HN 0.679 nan 8.360 nan 0.000 0.452 93 Y N 0.666 120.950 120.300 -0.027 0.000 2.200 93 Y HA -0.139 4.401 4.550 -0.017 0.000 0.290 93 Y C 2.044 177.927 175.900 -0.028 0.000 1.137 93 Y CA 1.510 59.596 58.100 -0.025 0.000 1.163 93 Y CB -0.618 37.829 38.460 -0.021 0.000 0.988 93 Y HN 0.138 nan 8.280 nan 0.000 0.518 94 A N 0.219 123.009 122.820 -0.050 0.000 1.908 94 A HA -0.183 4.127 4.320 -0.017 0.000 0.218 94 A C 2.290 179.783 177.584 -0.151 0.000 1.181 94 A CA 1.971 53.932 52.037 -0.127 0.000 0.627 94 A CB -1.174 17.800 19.000 -0.042 0.000 0.818 94 A HN 0.539 nan 8.150 nan 0.000 0.445 95 L N -0.883 120.279 121.223 -0.102 0.000 2.093 95 L HA -0.184 4.146 4.340 -0.017 0.000 0.208 95 L C 2.548 179.348 176.870 -0.115 0.000 1.085 95 L CA 1.653 56.438 54.840 -0.091 0.000 0.755 95 L CB -0.403 41.622 42.059 -0.056 0.000 0.904 95 L HN 0.330 nan 8.230 nan 0.000 0.435 96 K N -0.583 119.734 120.400 -0.138 0.000 2.097 96 K HA -0.166 4.144 4.320 -0.017 0.000 0.206 96 K C 2.251 178.726 176.600 -0.208 0.000 1.049 96 K CA 0.946 57.145 56.287 -0.146 0.000 0.933 96 K CB -0.042 32.385 32.500 -0.122 0.000 0.717 96 K HN 0.246 nan 8.250 nan 0.000 0.442 97 Q N 0.367 119.973 119.800 -0.323 0.000 2.123 97 Q HA -0.070 4.260 4.340 -0.017 0.000 0.199 97 Q C 2.295 178.174 176.000 -0.202 0.000 0.966 97 Q CA 0.920 56.537 55.803 -0.309 0.000 0.845 97 Q CB -0.268 28.218 28.738 -0.419 0.000 0.907 97 Q HN 0.124 nan 8.270 nan 0.000 0.439 98 V N 1.403 121.208 119.914 -0.182 0.000 2.261 98 V HA -0.272 3.837 4.120 -0.017 0.000 0.246 98 V C 2.650 178.648 176.094 -0.159 0.000 1.047 98 V CA 2.390 64.593 62.300 -0.163 0.000 1.015 98 V CB -1.320 30.419 31.823 -0.140 0.000 0.642 98 V HN 0.551 nan 8.190 nan 0.000 0.446 99 T N -0.821 113.659 114.554 -0.123 0.000 2.777 99 T HA -0.274 4.066 4.350 -0.017 0.000 0.266 99 T C 1.978 176.629 174.700 -0.081 0.000 1.040 99 T CA 1.614 63.661 62.100 -0.089 0.000 1.141 99 T CB -0.442 68.395 68.868 -0.052 0.000 0.868 99 T HN 0.424 nan 8.240 nan 0.000 0.444 100 R N 1.119 121.565 120.500 -0.091 0.000 2.080 100 R HA -0.130 4.200 4.340 -0.017 0.000 0.236 100 R C 2.384 178.639 176.300 -0.075 0.000 1.137 100 R CA 2.147 58.203 56.100 -0.073 0.000 0.943 100 R CB -1.006 29.241 30.300 -0.087 0.000 0.846 100 R HN 0.465 nan 8.270 nan 0.000 0.431 101 T N 1.722 116.213 114.554 -0.106 0.000 2.770 101 T HA -0.040 4.300 4.350 -0.017 0.000 0.263 101 T C 1.902 176.528 174.700 -0.123 0.000 1.039 101 T CA 1.303 63.341 62.100 -0.104 0.000 1.142 101 T CB -0.121 68.675 68.868 -0.119 0.000 0.868 101 T HN 0.173 nan 8.240 nan 0.000 0.435 102 L N 0.660 121.760 121.223 -0.205 0.000 2.093 102 L HA 0.026 4.355 4.340 -0.017 0.000 0.208 102 L C 2.988 179.811 176.870 -0.079 0.000 1.085 102 L CA 1.313 55.944 54.840 -0.348 0.000 0.755 102 L CB -0.982 40.645 42.059 -0.721 0.000 0.904 102 L HN 0.357 nan 8.230 nan 0.000 0.435 103 G N -0.303 108.484 108.800 -0.022 0.000 2.414 103 G HA2 -0.197 3.753 3.960 -0.017 0.000 0.215 103 G HA3 -0.197 3.753 3.960 -0.017 0.000 0.215 103 G C 1.453 176.387 174.900 0.057 0.000 1.188 103 G CA 0.479 45.617 45.100 0.063 0.000 0.783 103 G HN 0.385 nan 8.290 nan 0.000 0.537 104 E N -0.460 119.751 120.200 0.018 0.000 2.051 104 E HA 0.048 4.388 4.350 -0.017 0.000 0.189 104 E C 2.546 179.159 176.600 0.023 0.000 0.979 104 E CA 0.600 57.011 56.400 0.017 0.000 0.803 104 E CB -0.066 29.634 29.700 0.001 0.000 0.761 104 E HN 0.248 nan 8.360 nan 0.000 0.451 105 M N -0.521 119.086 119.600 0.012 0.000 2.476 105 M HA 0.135 4.605 4.480 -0.017 0.000 0.262 105 M C 1.558 177.885 176.300 0.046 0.000 1.111 105 M CA 1.034 56.344 55.300 0.016 0.000 1.127 105 M CB 0.127 32.723 32.600 -0.007 0.000 1.376 105 M HN 0.120 nan 8.290 nan 0.000 0.465 106 M N -0.743 118.909 119.600 0.086 0.000 2.347 106 M HA 0.153 4.623 4.480 -0.017 0.000 0.324 106 M C -0.277 176.196 176.300 0.288 0.000 1.028 106 M CA 0.114 55.527 55.300 0.189 0.000 0.988 106 M CB 0.650 33.385 32.600 0.225 0.000 1.528 106 M HN 0.188 nan 8.290 nan 0.000 0.550 107 Q N -0.484 119.435 119.800 0.199 0.000 2.494 107 Q HA -0.181 4.149 4.340 -0.017 0.000 0.272 107 Q C -0.810 175.287 176.000 0.162 0.000 1.145 107 Q CA 0.509 56.396 55.803 0.140 0.000 0.943 107 Q CB -2.063 26.713 28.738 0.063 0.000 1.338 107 Q HN 0.351 nan 8.270 nan 0.000 0.492 108 F N 0.643 120.589 119.950 -0.006 0.000 2.429 108 F HA 0.173 4.689 4.527 -0.018 0.000 0.348 108 F C 1.439 177.237 175.800 -0.004 0.000 1.109 108 F CA -0.103 57.894 58.000 -0.005 0.000 1.232 108 F CB 0.933 39.929 39.000 -0.008 0.000 1.157 108 F HN -0.216 nan 8.300 nan 0.000 0.564 109 T N 2.079 116.708 114.554 0.125 0.000 2.901 109 T HA 0.431 4.771 4.350 -0.017 0.000 0.301 109 T C 0.106 174.880 174.700 0.123 0.000 1.012 109 T CA -0.280 61.873 62.100 0.087 0.000 1.135 109 T CB 0.282 69.172 68.868 0.037 0.000 0.936 109 T HN 0.707 nan 8.240 nan 0.000 0.539 110 T N -0.560 114.046 114.554 0.086 0.000 2.900 110 T HA 0.597 4.937 4.350 -0.017 0.000 0.295 110 T C 0.364 175.091 174.700 0.045 0.000 1.044 110 T CA -1.151 60.991 62.100 0.069 0.000 0.995 110 T CB 0.417 69.315 68.868 0.050 0.000 1.072 110 T HN 0.863 nan 8.240 nan 0.000 0.473 111 C N 1.092 120.415 119.300 0.039 0.000 2.396 111 C HA 0.837 5.287 4.460 -0.017 0.000 0.359 111 C C 0.835 175.841 174.990 0.026 0.000 1.307 111 C CA -0.809 58.230 59.018 0.033 0.000 2.392 111 C CB 0.052 27.814 27.740 0.038 0.000 2.245 111 C HN 0.946 nan 8.230 nan 0.000 0.615 112 S N 0.915 116.631 115.700 0.027 0.000 2.603 112 S HA 0.429 4.889 4.470 -0.017 0.000 0.268 112 S C 0.186 174.803 174.600 0.027 0.000 1.317 112 S CA -0.357 57.857 58.200 0.023 0.000 1.012 112 S CB 0.269 63.484 63.200 0.024 0.000 0.926 112 S HN 0.573 nan 8.310 nan 0.000 0.539 113 I N 3.097 123.676 120.570 0.014 0.000 2.496 113 I HA 0.181 4.341 4.170 -0.017 0.000 0.285 113 I C 1.095 177.221 176.117 0.015 0.000 1.080 113 I CA 0.039 61.344 61.300 0.008 0.000 1.404 113 I CB -0.336 37.656 38.000 -0.014 0.000 1.403 113 I HN 0.693 nan 8.210 nan 0.000 0.539 114 T N 5.262 119.835 114.554 0.032 0.000 2.932 114 T HA 0.846 5.186 4.350 -0.017 0.000 0.289 114 T C -0.124 174.437 174.700 -0.231 0.000 1.039 114 T CA -1.038 61.089 62.100 0.043 0.000 1.024 114 T CB 2.496 71.520 68.868 0.260 0.000 1.090 114 T HN 0.589 nan 8.240 nan 0.000 0.496 115 R N -0.160 120.197 120.500 -0.239 0.000 2.774 115 R HA 0.693 5.023 4.340 -0.017 0.000 0.272 115 R C -1.321 174.866 176.300 -0.187 0.000 1.000 115 R CA -0.987 54.899 56.100 -0.357 0.000 0.906 115 R CB 2.432 32.642 30.300 -0.150 0.000 1.227 115 R HN 0.695 nan 8.270 nan 0.000 0.468 116 T N 2.301 116.763 114.554 -0.153 0.000 3.008 116 T HA 0.272 4.612 4.350 -0.017 0.000 0.328 116 T C 0.562 175.265 174.700 0.005 0.000 1.020 116 T CA -0.489 61.622 62.100 0.019 0.000 1.043 116 T CB 0.582 69.534 68.868 0.140 0.000 1.010 116 T HN 0.369 nan 8.240 nan 0.000 0.466 117 L N 0.902 122.133 121.223 0.013 0.000 2.592 117 L HA 0.214 4.544 4.340 -0.017 0.000 0.227 117 L C 1.006 177.901 176.870 0.041 0.000 1.127 117 L CA 0.013 54.863 54.840 0.017 0.000 0.884 117 L CB 0.009 42.075 42.059 0.012 0.000 1.065 117 L HN 0.484 nan 8.230 nan 0.000 0.457 118 E N 0.411 120.646 120.200 0.057 0.000 2.415 118 E HA -0.052 4.288 4.350 -0.017 0.000 0.262 118 E C -0.364 176.269 176.600 0.054 0.000 1.038 118 E CA 0.139 56.586 56.400 0.079 0.000 0.921 118 E CB 0.547 30.305 29.700 0.097 0.000 0.950 118 E HN 0.107 nan 8.360 nan 0.000 0.438 119 H N 0.681 119.701 119.070 -0.082 0.000 2.707 119 H HA 0.033 4.579 4.556 -0.016 0.000 0.359 119 H C -0.682 174.462 175.328 -0.306 0.000 1.113 119 H CA 0.066 55.986 56.048 -0.213 0.000 1.422 119 H CB 0.446 30.011 29.762 -0.328 0.000 1.443 119 H HN 0.452 nan 8.280 nan 0.000 0.591 120 H N 4.537 123.052 119.070 -0.926 0.000 2.761 120 H HA 0.173 4.719 4.556 -0.016 0.000 0.284 120 H C -0.350 174.581 175.328 -0.661 0.000 1.105 120 H CA -0.471 55.228 56.048 -0.581 0.000 1.352 120 H CB -0.320 29.236 29.762 -0.344 0.000 1.423 120 H HN 0.610 nan 8.280 nan 0.000 0.464 121 H N 3.775 122.618 119.070 -0.378 0.000 2.652 121 H HA 0.154 4.700 4.556 -0.017 0.000 0.349 121 H C 0.075 175.371 175.328 -0.053 0.000 1.099 121 H CA 0.319 56.316 56.048 -0.085 0.000 1.417 121 H CB 0.907 30.657 29.762 -0.020 0.000 1.457 121 H HN 0.814 nan 8.280 nan 0.000 0.568 122 H N 0.000 119.135 119.070 0.108 0.000 2.539 122 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 122 H CA 0.000 56.095 56.048 0.078 0.000 1.023 122 H CB 0.000 29.816 29.762 0.090 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496