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 1faa_1_A DATA FIRST_RESID 1 DATA SEQUENCE LELALGTQEM EAIVGKVTEV NKDTFWPIVK AAGDKPVVLD MFTQWCGPCK DATA SEQUENCE AMAPKYEKLA EEYLDVIFLK LDCNQENKTL AKELGIRVVP TFKILKENSV DATA SEQUENCE VGEVTGAKYD KLLEAIQAAR S 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.011 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.063 42.059 0.008 0.000 0.961 2 E N 1.918 122.125 120.200 0.012 0.000 2.302 2 E HA 0.542 3.381 4.350 -2.518 0.000 0.255 2 E C -0.960 175.650 176.600 0.016 0.000 1.099 2 E CA -0.636 55.773 56.400 0.016 0.000 0.929 2 E CB 2.064 31.775 29.700 0.018 0.000 1.203 2 E HN 0.242 nan 8.360 nan 0.000 0.459 3 L N 0.603 121.838 121.223 0.020 0.000 2.334 3 L HA 0.608 3.437 4.340 -2.518 0.000 0.275 3 L C -0.591 176.291 176.870 0.019 0.000 1.036 3 L CA -0.526 54.325 54.840 0.019 0.000 0.807 3 L CB 1.295 43.367 42.059 0.022 0.000 1.231 3 L HN 0.531 nan 8.230 nan 0.000 0.438 4 A N 4.662 127.492 122.820 0.016 0.000 2.365 4 A HA 0.728 3.537 4.320 -2.518 0.000 0.318 4 A C -0.825 176.766 177.584 0.013 0.000 1.091 4 A CA -0.604 51.441 52.037 0.014 0.000 0.763 4 A CB 1.295 20.301 19.000 0.010 0.000 1.248 4 A HN 0.656 nan 8.150 nan 0.000 0.442 5 L N 1.485 122.715 121.223 0.012 0.000 2.375 5 L HA 0.820 3.649 4.340 -2.518 0.000 0.268 5 L C 0.853 177.728 176.870 0.007 0.000 1.058 5 L CA -0.456 54.390 54.840 0.010 0.000 0.803 5 L CB 1.676 43.740 42.059 0.008 0.000 1.212 5 L HN 0.882 nan 8.230 nan 0.000 0.451 6 G N -0.767 108.038 108.800 0.007 0.000 2.870 6 G HA2 0.324 2.773 3.960 -2.518 0.000 0.299 6 G HA3 0.324 2.773 3.960 -2.518 0.000 0.299 6 G C 0.313 175.217 174.900 0.006 0.000 1.324 6 G CA 0.054 45.158 45.100 0.006 0.000 0.808 6 G HN 0.493 nan 8.290 nan 0.000 0.535 7 T N -0.133 114.424 114.554 0.006 0.000 2.653 7 T HA -0.261 2.578 4.350 -2.518 0.000 0.268 7 T C 2.223 176.928 174.700 0.008 0.000 1.035 7 T CA 2.264 64.368 62.100 0.007 0.000 1.154 7 T CB -0.427 68.445 68.868 0.006 0.000 0.862 7 T HN 0.562 nan 8.240 nan 0.000 0.441 8 Q N 0.736 120.541 119.800 0.008 0.000 2.062 8 Q HA -0.269 2.560 4.340 -2.518 0.000 0.209 8 Q C 2.121 178.128 176.000 0.011 0.000 0.996 8 Q CA 2.083 57.891 55.803 0.009 0.000 0.859 8 Q CB -0.111 28.632 28.738 0.009 0.000 0.920 8 Q HN 0.501 nan 8.270 nan 0.000 0.415 9 E N -0.547 119.659 120.200 0.011 0.000 2.107 9 E HA -0.113 2.726 4.350 -2.518 0.000 0.191 9 E C 1.909 178.519 176.600 0.015 0.000 0.982 9 E CA 1.158 57.566 56.400 0.014 0.000 0.809 9 E CB 0.010 29.718 29.700 0.013 0.000 0.756 9 E HN 0.400 nan 8.360 nan 0.000 0.459 10 M N 0.088 119.696 119.600 0.013 0.000 2.175 10 M HA -0.078 2.891 4.480 -2.518 0.000 0.264 10 M C 1.883 178.195 176.300 0.019 0.000 1.063 10 M CA 1.358 56.667 55.300 0.014 0.000 1.119 10 M CB -0.696 31.910 32.600 0.009 0.000 1.377 10 M HN 0.140 nan 8.290 nan 0.000 0.415 11 E N 0.272 120.482 120.200 0.016 0.000 2.153 11 E HA -0.091 2.748 4.350 -2.518 0.000 0.194 11 E C 1.903 178.514 176.600 0.018 0.000 0.988 11 E CA 1.104 57.514 56.400 0.017 0.000 0.811 11 E CB 0.001 29.708 29.700 0.013 0.000 0.746 11 E HN 0.484 nan 8.360 nan 0.000 0.466 12 A N 0.837 123.667 122.820 0.018 0.000 2.167 12 A HA -0.051 2.759 4.320 -2.518 0.000 0.214 12 A C 1.999 179.597 177.584 0.024 0.000 1.151 12 A CA 0.682 52.731 52.037 0.019 0.000 0.735 12 A CB -0.449 18.561 19.000 0.018 0.000 0.802 12 A HN 0.417 nan 8.150 nan 0.000 0.467 13 I N -2.614 117.974 120.570 0.031 0.000 4.181 13 I HA 0.230 2.889 4.170 -2.518 0.000 0.331 13 I C 0.433 176.581 176.117 0.052 0.000 1.312 13 I CA -0.314 61.010 61.300 0.041 0.000 1.146 13 I CB -0.028 38.000 38.000 0.048 0.000 1.074 13 I HN -0.035 nan 8.210 nan 0.000 0.402 14 V N 1.134 121.077 119.914 0.049 0.000 2.872 14 V HA 0.574 3.183 4.120 -2.518 0.000 0.307 14 V C 1.367 177.489 176.094 0.046 0.000 1.072 14 V CA 0.378 62.717 62.300 0.064 0.000 1.148 14 V CB 0.025 31.882 31.823 0.056 0.000 0.954 14 V HN 0.694 nan 8.190 nan 0.000 0.490 15 G N 2.569 111.399 108.800 0.050 0.000 2.199 15 G HA2 -0.221 2.228 3.960 -2.518 0.000 0.254 15 G HA3 -0.221 2.228 3.960 -2.518 0.000 0.254 15 G C 0.125 175.005 174.900 -0.034 0.000 0.982 15 G CA 0.506 45.603 45.100 -0.004 0.000 0.632 15 G HN 0.966 nan 8.290 nan 0.000 0.529 16 K N -0.710 119.690 120.400 -0.000 0.000 2.378 16 K HA 0.790 3.599 4.320 -2.518 0.000 0.244 16 K C -0.807 175.808 176.600 0.026 0.000 1.039 16 K CA -1.038 55.245 56.287 -0.007 0.000 0.863 16 K CB 2.622 35.130 32.500 0.014 0.000 1.326 16 K HN 0.069 nan 8.250 nan 0.000 0.460 17 V N 1.511 121.446 119.914 0.035 0.000 2.398 17 V HA 0.328 2.937 4.120 -2.518 0.000 0.286 17 V C -0.743 175.426 176.094 0.126 0.000 1.026 17 V CA -0.520 61.847 62.300 0.113 0.000 0.868 17 V CB 1.501 33.405 31.823 0.134 0.000 0.982 17 V HN 0.768 nan 8.190 nan 0.000 0.443 18 T N 4.242 118.892 114.554 0.160 0.000 2.807 18 T HA 0.371 3.210 4.350 -2.518 0.000 0.279 18 T C -0.349 174.445 174.700 0.157 0.000 0.993 18 T CA -0.444 61.735 62.100 0.131 0.000 0.970 18 T CB 1.577 70.509 68.868 0.107 0.000 0.950 18 T HN 0.804 nan 8.240 nan 0.000 0.441 19 E N 2.752 123.034 120.200 0.137 0.000 2.259 19 E HA 0.469 3.308 4.350 -2.518 0.000 0.281 19 E C -0.149 176.524 176.600 0.121 0.000 1.027 19 E CA -0.715 55.778 56.400 0.155 0.000 0.838 19 E CB 0.616 30.408 29.700 0.154 0.000 1.066 19 E HN 0.509 nan 8.360 nan 0.000 0.401 20 V N 2.018 122.002 119.914 0.117 0.000 3.103 20 V HA 0.642 3.251 4.120 -2.518 0.000 0.318 20 V C -0.489 175.636 176.094 0.051 0.000 1.114 20 V CA -0.963 61.396 62.300 0.099 0.000 1.020 20 V CB 1.802 33.720 31.823 0.159 0.000 1.085 20 V HN 0.872 nan 8.190 nan 0.000 0.446 21 N N 0.203 118.935 118.700 0.053 0.000 2.966 21 N HA 0.368 3.597 4.740 -2.518 0.000 0.314 21 N C 0.205 175.739 175.510 0.039 0.000 1.397 21 N CA -0.455 52.605 53.050 0.016 0.000 0.776 21 N CB 1.264 39.764 38.487 0.022 0.000 1.576 21 N HN 0.696 nan 8.380 nan 0.000 0.592 22 K N -1.113 119.301 120.400 0.022 0.000 2.519 22 K HA 0.040 2.849 4.320 -2.518 0.000 0.196 22 K C -0.005 176.678 176.600 0.138 0.000 1.041 22 K CA 1.375 57.703 56.287 0.067 0.000 0.954 22 K CB -0.103 32.425 32.500 0.047 0.000 0.774 22 K HN 0.391 nan 8.250 nan 0.000 0.480 23 D N -0.125 120.343 120.400 0.113 0.000 2.380 23 D HA -0.012 3.117 4.640 -2.518 0.000 0.212 23 D C 1.118 177.494 176.300 0.126 0.000 1.021 23 D CA 1.410 55.482 54.000 0.120 0.000 0.884 23 D CB 0.363 41.211 40.800 0.080 0.000 1.001 23 D HN 0.481 nan 8.370 nan 0.000 0.506 24 T N -2.151 112.473 114.554 0.117 0.000 3.023 24 T HA 0.061 2.900 4.350 -2.518 0.000 0.253 24 T C 1.642 176.402 174.700 0.099 0.000 1.038 24 T CA -0.360 61.799 62.100 0.097 0.000 0.962 24 T CB -0.241 68.672 68.868 0.076 0.000 1.018 24 T HN -0.080 nan 8.240 nan 0.000 0.521 25 F N 1.452 121.370 119.950 -0.052 0.000 2.031 25 F HA 0.100 3.119 4.527 -2.513 0.000 0.295 25 F C 1.761 177.449 175.800 -0.186 0.000 1.133 25 F CA 0.788 58.676 58.000 -0.187 0.000 1.188 25 F CB -0.673 38.110 39.000 -0.362 0.000 0.974 25 F HN 0.164 nan 8.300 nan 0.000 0.473 26 W N 0.737 121.921 121.300 -0.194 0.000 2.358 26 W HA -0.118 3.039 4.660 -2.506 0.000 0.303 26 W C -0.408 175.986 176.519 -0.208 0.000 1.208 26 W CA 1.044 58.216 57.345 -0.289 0.000 1.274 26 W CB -2.063 27.360 29.460 -0.062 0.000 1.138 26 W HN 0.093 nan 8.180 nan 0.000 0.515 27 P HA -0.190 nan 4.420 nan 0.000 0.219 27 P C 1.289 178.581 177.300 -0.013 0.000 1.146 27 P CA 1.716 64.845 63.100 0.049 0.000 0.808 27 P CB -0.163 31.569 31.700 0.053 0.000 0.779 28 I N -1.683 118.839 120.570 -0.080 0.000 2.339 28 I HA -0.144 2.515 4.170 -2.518 0.000 0.245 28 I C 2.172 178.199 176.117 -0.150 0.000 1.096 28 I CA 0.946 62.186 61.300 -0.100 0.000 1.408 28 I CB -0.625 37.315 38.000 -0.100 0.000 1.092 28 I HN -0.219 nan 8.210 nan 0.000 0.423 29 V N 1.213 120.943 119.914 -0.307 0.000 2.332 29 V HA -0.310 2.299 4.120 -2.518 0.000 0.248 29 V C 2.369 178.424 176.094 -0.066 0.000 1.055 29 V CA 1.917 64.054 62.300 -0.272 0.000 1.038 29 V CB -0.690 30.802 31.823 -0.552 0.000 0.651 29 V HN 0.380 nan 8.190 nan 0.000 0.450 30 K N 0.208 120.610 120.400 0.005 0.000 2.147 30 K HA -0.049 2.760 4.320 -2.518 0.000 0.205 30 K C 2.013 178.616 176.600 0.006 0.000 1.049 30 K CA 1.369 57.677 56.287 0.035 0.000 0.936 30 K CB -0.316 32.216 32.500 0.053 0.000 0.722 30 K HN 0.489 nan 8.250 nan 0.000 0.446 31 A N 0.658 123.473 122.820 -0.009 0.000 2.208 31 A HA 0.177 2.986 4.320 -2.518 0.000 0.209 31 A C 2.018 179.594 177.584 -0.012 0.000 1.161 31 A CA 0.830 52.862 52.037 -0.008 0.000 0.782 31 A CB -0.232 18.764 19.000 -0.007 0.000 0.816 31 A HN 0.264 nan 8.150 nan 0.000 0.477 32 A N -0.880 121.927 122.820 -0.023 0.000 2.172 32 A HA 0.384 3.193 4.320 -2.518 0.000 0.216 32 A C 1.891 179.468 177.584 -0.012 0.000 1.154 32 A CA 1.491 53.514 52.037 -0.023 0.000 0.701 32 A CB -1.029 17.945 19.000 -0.043 0.000 0.789 32 A HN 1.860 nan 8.150 nan 0.000 0.465 33 G N 0.710 109.507 108.800 -0.006 0.000 2.583 33 G HA2 -0.389 2.060 3.960 -2.518 0.000 0.292 33 G HA3 -0.389 2.060 3.960 -2.518 0.000 0.292 33 G C 0.346 175.245 174.900 -0.001 0.000 1.203 33 G CA 0.610 45.709 45.100 -0.001 0.000 0.987 33 G HN 0.891 nan 8.290 nan 0.000 0.554 34 D N 0.962 121.362 120.400 -0.001 0.000 2.342 34 D HA 0.148 3.277 4.640 -2.518 0.000 0.221 34 D C 0.688 176.985 176.300 -0.006 0.000 1.101 34 D CA 0.185 54.184 54.000 -0.001 0.000 0.837 34 D CB 0.056 40.857 40.800 0.002 0.000 0.938 34 D HN 0.534 nan 8.370 nan 0.000 0.508 35 K N 1.736 122.131 120.400 -0.010 0.000 2.322 35 K HA 0.246 3.055 4.320 -2.518 0.000 0.283 35 K C -2.451 174.126 176.600 -0.038 0.000 1.042 35 K CA -1.494 54.783 56.287 -0.017 0.000 0.958 35 K CB 0.892 33.385 32.500 -0.011 0.000 0.984 35 K HN 0.028 nan 8.250 nan 0.000 0.473 36 P HA 0.044 nan 4.420 nan 0.000 0.271 36 P C -0.880 176.341 177.300 -0.133 0.000 1.218 36 P CA -0.335 62.714 63.100 -0.087 0.000 0.780 36 P CB 0.677 32.314 31.700 -0.106 0.000 0.901 37 V N 3.222 123.063 119.914 -0.122 0.000 2.495 37 V HA 0.365 2.974 4.120 -2.518 0.000 0.298 37 V C -0.042 175.970 176.094 -0.137 0.000 1.031 37 V CA -0.641 61.578 62.300 -0.135 0.000 0.871 37 V CB 2.221 33.994 31.823 -0.083 0.000 0.988 37 V HN 0.210 nan 8.190 nan 0.000 0.432 38 V N 5.574 125.360 119.914 -0.214 0.000 2.495 38 V HA 0.544 3.153 4.120 -2.518 0.000 0.298 38 V C -0.638 175.548 176.094 0.153 0.000 1.031 38 V CA -0.615 61.630 62.300 -0.091 0.000 0.871 38 V CB 1.757 33.397 31.823 -0.304 0.000 0.988 38 V HN 0.658 nan 8.190 nan 0.000 0.432 39 L N 4.050 125.398 121.223 0.208 0.000 2.349 39 L HA 0.655 3.484 4.340 -2.518 0.000 0.278 39 L C -0.664 176.300 176.870 0.157 0.000 0.996 39 L CA -0.127 54.827 54.840 0.189 0.000 0.825 39 L CB 1.680 43.760 42.059 0.036 0.000 1.243 39 L HN 0.735 nan 8.230 nan 0.000 0.412 40 D N 5.723 126.197 120.400 0.123 0.000 2.396 40 D HA 0.312 3.441 4.640 -2.518 0.000 0.225 40 D C -0.762 175.465 176.300 -0.121 0.000 1.121 40 D CA 0.035 53.934 54.000 -0.168 0.000 0.853 40 D CB 0.557 41.086 40.800 -0.451 0.000 1.043 40 D HN 0.513 nan 8.370 nan 0.000 0.500 41 M N 4.738 124.156 119.600 -0.304 0.000 2.080 41 M HA 0.341 3.310 4.480 -2.518 0.000 0.350 41 M C -0.762 175.383 176.300 -0.258 0.000 1.173 41 M CA -0.807 54.322 55.300 -0.284 0.000 1.052 41 M CB 0.594 33.005 32.600 -0.315 0.000 1.577 41 M HN 0.358 nan 8.290 nan 0.000 0.455 42 F N 0.209 119.956 119.950 -0.339 0.000 2.691 42 F HA 0.989 3.982 4.527 -2.556 0.000 0.334 42 F C -0.423 175.158 175.800 -0.365 0.000 1.107 42 F CA -1.028 56.755 58.000 -0.361 0.000 0.991 42 F CB 1.100 39.913 39.000 -0.311 0.000 1.400 42 F HN 0.472 nan 8.300 nan 0.000 0.503 43 T N -2.116 112.220 114.554 -0.362 0.000 2.906 43 T HA 0.285 3.124 4.350 -2.518 0.000 0.295 43 T C 0.031 174.545 174.700 -0.310 0.000 1.075 43 T CA -0.707 61.058 62.100 -0.558 0.000 1.005 43 T CB 1.911 70.103 68.868 -1.127 0.000 1.136 43 T HN 0.606 nan 8.240 nan 0.000 0.498 44 Q N 0.555 120.257 119.800 -0.164 0.000 2.364 44 Q HA 0.002 2.831 4.340 -2.518 0.000 0.207 44 Q C 1.285 177.318 176.000 0.054 0.000 0.970 44 Q CA 1.198 57.020 55.803 0.031 0.000 0.888 44 Q CB -0.070 28.732 28.738 0.106 0.000 0.951 44 Q HN 0.935 nan 8.270 nan 0.000 0.469 45 W N -1.577 119.751 121.300 0.046 0.000 3.239 45 W HA 0.336 3.505 4.660 -2.485 0.000 0.368 45 W C -0.164 176.372 176.519 0.029 0.000 1.154 45 W CA -1.060 56.302 57.345 0.028 0.000 1.860 45 W CB -0.650 28.817 29.460 0.012 0.000 1.094 45 W HN -0.073 nan 8.180 nan 0.000 0.643 46 C N 3.681 122.824 119.300 -0.261 0.000 2.227 46 C HA 0.565 3.514 4.460 -2.518 0.000 0.333 46 C C 2.081 177.034 174.990 -0.061 0.000 1.145 46 C CA 0.614 59.489 59.018 -0.238 0.000 1.643 46 C CB -0.387 27.081 27.740 -0.453 0.000 2.185 46 C HN 0.531 nan 8.230 nan 0.000 0.497 47 G N 6.517 115.334 108.800 0.027 0.000 2.480 47 G HA2 -0.114 2.335 3.960 -2.518 0.000 0.216 47 G HA3 -0.114 2.335 3.960 -2.518 0.000 0.216 47 G C -0.557 174.347 174.900 0.006 0.000 1.200 47 G CA 1.080 46.197 45.100 0.029 0.000 0.782 47 G HN 0.615 nan 8.290 nan 0.000 0.554 48 P HA -0.053 nan 4.420 nan 0.000 0.218 48 P C 1.830 179.133 177.300 0.003 0.000 1.146 48 P CA 0.943 64.056 63.100 0.021 0.000 0.813 48 P CB -0.152 31.570 31.700 0.036 0.000 0.778 49 C N -0.123 119.152 119.300 -0.042 0.000 2.432 49 C HA -0.108 2.841 4.460 -2.518 0.000 0.277 49 C C 2.485 177.408 174.990 -0.111 0.000 1.249 49 C CA 0.851 59.819 59.018 -0.083 0.000 1.725 49 C CB -1.245 26.426 27.740 -0.114 0.000 2.028 49 C HN 0.309 nan 8.230 nan 0.000 0.477 50 K N 1.601 121.942 120.400 -0.098 0.000 2.057 50 K HA -0.068 2.742 4.320 -2.518 0.000 0.206 50 K C 2.245 178.807 176.600 -0.064 0.000 1.050 50 K CA 1.560 57.787 56.287 -0.101 0.000 0.935 50 K CB -0.470 31.990 32.500 -0.066 0.000 0.715 50 K HN 0.468 nan 8.250 nan 0.000 0.439 51 A N 1.533 124.333 122.820 -0.033 0.000 1.972 51 A HA -0.110 2.699 4.320 -2.518 0.000 0.219 51 A C 2.092 179.665 177.584 -0.019 0.000 1.169 51 A CA 1.249 53.274 52.037 -0.019 0.000 0.635 51 A CB -0.329 18.671 19.000 0.000 0.000 0.810 51 A HN 0.172 nan 8.150 nan 0.000 0.446 52 M N -1.028 118.572 119.600 -0.001 0.000 2.447 52 M HA 0.028 2.997 4.480 -2.518 0.000 0.264 52 M C 2.388 178.701 176.300 0.022 0.000 1.095 52 M CA 0.959 56.276 55.300 0.028 0.000 1.125 52 M CB -0.827 31.841 32.600 0.114 0.000 1.389 52 M HN 0.513 nan 8.290 nan 0.000 0.459 53 A N 1.706 124.513 122.820 -0.023 0.000 1.896 53 A HA -0.179 2.630 4.320 -2.518 0.000 0.220 53 A C -0.530 177.065 177.584 0.019 0.000 1.206 53 A CA 1.928 53.953 52.037 -0.020 0.000 0.647 53 A CB -2.165 16.780 19.000 -0.092 0.000 0.828 53 A HN 0.336 nan 8.150 nan 0.000 0.455 54 P HA -0.096 nan 4.420 nan 0.000 0.219 54 P C 1.092 178.365 177.300 -0.045 0.000 1.150 54 P CA 1.392 64.471 63.100 -0.035 0.000 0.814 54 P CB -0.043 31.627 31.700 -0.050 0.000 0.787 55 K N -1.679 118.694 120.400 -0.044 0.000 2.103 55 K HA -0.152 2.658 4.320 -2.518 0.000 0.204 55 K C 2.186 178.772 176.600 -0.023 0.000 1.052 55 K CA 1.131 57.374 56.287 -0.073 0.000 0.945 55 K CB -0.691 31.726 32.500 -0.139 0.000 0.722 55 K HN 0.100 nan 8.250 nan 0.000 0.443 56 Y N 2.764 123.003 120.300 -0.102 0.000 2.181 56 Y HA -0.189 2.897 4.550 -2.440 0.000 0.288 56 Y C 1.778 177.559 175.900 -0.198 0.000 1.146 56 Y CA 1.513 59.552 58.100 -0.101 0.000 1.164 56 Y CB 0.037 38.504 38.460 0.012 0.000 0.982 56 Y HN 0.097 nan 8.280 nan 0.000 0.515 57 E N -0.561 119.584 120.200 -0.090 0.000 2.204 57 E HA -0.215 2.624 4.350 -2.518 0.000 0.194 57 E C 1.974 178.430 176.600 -0.240 0.000 0.989 57 E CA 1.105 57.395 56.400 -0.183 0.000 0.824 57 E CB -0.080 29.571 29.700 -0.082 0.000 0.756 57 E HN 0.207 nan 8.360 nan 0.000 0.477 58 K N 1.402 121.687 120.400 -0.192 0.000 2.062 58 K HA -0.049 2.760 4.320 -2.518 0.000 0.205 58 K C 1.952 178.417 176.600 -0.226 0.000 1.051 58 K CA 0.706 56.890 56.287 -0.172 0.000 0.941 58 K CB -0.205 32.222 32.500 -0.121 0.000 0.719 58 K HN 0.042 nan 8.250 nan 0.000 0.440 59 L N 0.034 121.082 121.223 -0.292 0.000 2.042 59 L HA -0.174 2.655 4.340 -2.518 0.000 0.210 59 L C 2.332 178.818 176.870 -0.640 0.000 1.076 59 L CA 1.410 56.061 54.840 -0.315 0.000 0.749 59 L CB -0.579 41.256 42.059 -0.373 0.000 0.893 59 L HN 0.287 nan 8.230 nan 0.000 0.432 60 A N -0.393 121.784 122.820 -1.072 0.000 2.015 60 A HA -0.191 2.618 4.320 -2.518 0.000 0.219 60 A C 2.086 179.462 177.584 -0.347 0.000 1.163 60 A CA 1.443 52.881 52.037 -0.998 0.000 0.646 60 A CB -0.305 18.231 19.000 -0.773 0.000 0.806 60 A HN 0.496 nan 8.150 nan 0.000 0.448 61 E N -0.442 119.598 120.200 -0.268 0.000 2.158 61 E HA -0.123 2.716 4.350 -2.518 0.000 0.191 61 E C 1.849 178.362 176.600 -0.145 0.000 0.982 61 E CA 1.044 57.350 56.400 -0.157 0.000 0.823 61 E CB -0.092 29.524 29.700 -0.138 0.000 0.766 61 E HN 0.743 nan 8.360 nan 0.000 0.468 62 E N 0.030 120.119 120.200 -0.186 0.000 2.107 62 E HA -0.088 2.751 4.350 -2.518 0.000 0.191 62 E C -0.107 176.269 176.600 -0.374 0.000 0.982 62 E CA 0.706 56.928 56.400 -0.298 0.000 0.809 62 E CB 0.123 29.580 29.700 -0.406 0.000 0.756 62 E HN 0.222 nan 8.360 nan 0.000 0.459 63 Y N 0.863 121.145 120.300 -0.031 0.000 2.841 63 Y HA 0.211 3.253 4.550 -2.512 0.000 0.329 63 Y C 0.694 176.655 175.900 0.102 0.000 1.062 63 Y CA -0.325 57.817 58.100 0.070 0.000 1.281 63 Y CB 0.424 38.998 38.460 0.190 0.000 1.147 63 Y HN -0.042 nan 8.280 nan 0.000 0.521 64 L N 1.402 122.708 121.223 0.139 0.000 2.552 64 L HA -0.059 2.770 4.340 -2.518 0.000 0.227 64 L C 0.799 177.738 176.870 0.116 0.000 1.146 64 L CA 0.651 55.554 54.840 0.106 0.000 0.858 64 L CB -0.067 42.017 42.059 0.041 0.000 0.969 64 L HN 0.594 nan 8.230 nan 0.000 0.451 65 D N -0.726 119.759 120.400 0.142 0.000 2.491 65 D HA 0.165 3.294 4.640 -2.518 0.000 0.228 65 D C 0.058 176.409 176.300 0.085 0.000 1.183 65 D CA 0.027 54.086 54.000 0.098 0.000 0.827 65 D CB 0.287 41.138 40.800 0.084 0.000 0.989 65 D HN -0.036 nan 8.370 nan 0.000 0.494 66 V N 0.583 120.569 119.914 0.120 0.000 2.841 66 V HA 0.365 2.974 4.120 -2.518 0.000 0.310 66 V C -0.265 175.836 176.094 0.012 0.000 1.090 66 V CA -0.915 61.383 62.300 -0.004 0.000 0.930 66 V CB 2.642 34.429 31.823 -0.061 0.000 1.014 66 V HN 0.050 nan 8.190 nan 0.000 0.425 67 I N 4.133 124.626 120.570 -0.128 0.000 2.312 67 I HA 0.428 3.087 4.170 -2.518 0.000 0.290 67 I C -1.100 174.921 176.117 -0.159 0.000 1.008 67 I CA -0.125 61.154 61.300 -0.037 0.000 1.226 67 I CB 0.988 38.973 38.000 -0.025 0.000 1.371 67 I HN 0.417 nan 8.210 nan 0.000 0.468 68 F N 7.119 127.061 119.950 -0.014 0.000 2.404 68 F HA 0.565 3.567 4.527 -2.543 0.000 0.354 68 F C 0.052 175.923 175.800 0.117 0.000 1.122 68 F CA -0.385 57.607 58.000 -0.014 0.000 1.080 68 F CB 0.986 39.810 39.000 -0.293 0.000 1.131 68 F HN 0.159 nan 8.300 nan 0.000 0.471 69 L N 3.608 125.052 121.223 0.368 0.000 2.283 69 L HA 0.707 3.536 4.340 -2.518 0.000 0.259 69 L C -0.896 176.208 176.870 0.389 0.000 1.027 69 L CA -1.240 53.796 54.840 0.327 0.000 0.828 69 L CB 2.570 44.777 42.059 0.246 0.000 1.380 69 L HN 0.493 nan 8.230 nan 0.000 0.425 70 K N 0.960 121.537 120.400 0.295 0.000 2.498 70 K HA 0.745 3.554 4.320 -2.518 0.000 0.254 70 K C -1.867 174.883 176.600 0.250 0.000 0.933 70 K CA -0.811 55.662 56.287 0.309 0.000 0.806 70 K CB 2.919 35.618 32.500 0.331 0.000 1.301 70 K HN 0.381 nan 8.250 nan 0.000 0.432 71 L N 1.756 123.035 121.223 0.093 0.000 2.381 71 L HA 0.372 3.201 4.340 -2.518 0.000 0.274 71 L C -1.373 175.038 176.870 -0.765 0.000 0.988 71 L CA -0.209 54.496 54.840 -0.224 0.000 0.824 71 L CB 1.804 43.680 42.059 -0.305 0.000 1.263 71 L HN 0.782 nan 8.230 nan 0.000 0.410 72 D N 4.017 123.932 120.400 -0.808 0.000 2.325 72 D HA 0.109 3.238 4.640 -2.518 0.000 0.251 72 D C -0.634 175.307 176.300 -0.598 0.000 1.196 72 D CA -0.112 53.236 54.000 -1.087 0.000 0.866 72 D CB 0.715 41.202 40.800 -0.522 0.000 1.101 72 D HN 0.645 nan 8.370 nan 0.000 0.476 73 C N 6.414 125.362 119.300 -0.586 0.000 2.518 73 C HA 0.211 3.161 4.460 -2.518 0.000 0.456 73 C C 0.799 175.667 174.990 -0.203 0.000 1.016 73 C CA -0.862 57.954 59.018 -0.336 0.000 1.210 73 C CB -2.393 25.163 27.740 -0.307 0.000 1.542 73 C HN 0.573 nan 8.230 nan 0.000 0.545 74 N N 1.097 119.702 118.700 -0.158 0.000 3.040 74 N HA 0.211 3.440 4.740 -2.518 0.000 0.339 74 N C 0.903 176.388 175.510 -0.043 0.000 1.387 74 N CA -0.569 52.440 53.050 -0.069 0.000 0.745 74 N CB 0.038 38.488 38.487 -0.060 0.000 1.237 74 N HN 0.223 nan 8.380 nan 0.000 0.565 75 Q N -0.377 119.411 119.800 -0.019 0.000 2.020 75 Q HA -0.132 2.697 4.340 -2.518 0.000 0.198 75 Q C 1.678 177.667 176.000 -0.017 0.000 0.974 75 Q CA 2.141 57.937 55.803 -0.012 0.000 0.829 75 Q CB -0.361 28.376 28.738 -0.001 0.000 0.894 75 Q HN 0.789 nan 8.270 nan 0.000 0.433 76 E N -0.498 119.691 120.200 -0.019 0.000 2.265 76 E HA -0.162 2.677 4.350 -2.518 0.000 0.196 76 E C 0.594 177.180 176.600 -0.024 0.000 0.996 76 E CA 1.561 57.952 56.400 -0.015 0.000 0.832 76 E CB -0.084 29.610 29.700 -0.011 0.000 0.756 76 E HN 0.313 nan 8.360 nan 0.000 0.491 77 N N 0.030 118.700 118.700 -0.049 0.000 2.214 77 N HA 0.053 3.282 4.740 -2.518 0.000 0.214 77 N C 0.624 176.093 175.510 -0.069 0.000 1.132 77 N CA 0.195 53.205 53.050 -0.067 0.000 0.856 77 N CB 0.419 38.835 38.487 -0.119 0.000 1.020 77 N HN 0.192 nan 8.380 nan 0.000 0.509 78 K N 1.104 121.476 120.400 -0.047 0.000 2.074 78 K HA -0.181 2.628 4.320 -2.518 0.000 0.209 78 K C 1.789 178.372 176.600 -0.028 0.000 1.048 78 K CA 2.128 58.392 56.287 -0.038 0.000 0.926 78 K CB -0.109 32.379 32.500 -0.020 0.000 0.713 78 K HN 0.273 nan 8.250 nan 0.000 0.444 79 T N 0.267 114.815 114.554 -0.010 0.000 2.595 79 T HA -0.231 2.608 4.350 -2.518 0.000 0.264 79 T C 1.787 176.499 174.700 0.019 0.000 1.058 79 T CA 1.404 63.511 62.100 0.012 0.000 1.166 79 T CB -0.727 68.159 68.868 0.031 0.000 0.863 79 T HN 0.223 nan 8.240 nan 0.000 0.415 80 L N 2.202 123.433 121.223 0.014 0.000 2.042 80 L HA 0.112 2.941 4.340 -2.518 0.000 0.210 80 L C 2.847 179.674 176.870 -0.071 0.000 1.076 80 L CA 1.845 56.688 54.840 0.006 0.000 0.749 80 L CB -1.447 40.576 42.059 -0.060 0.000 0.893 80 L HN 0.414 nan 8.230 nan 0.000 0.432 81 A N -0.622 122.134 122.820 -0.107 0.000 1.865 81 A HA -0.286 2.523 4.320 -2.518 0.000 0.217 81 A C 2.445 179.985 177.584 -0.073 0.000 1.191 81 A CA 2.180 54.140 52.037 -0.128 0.000 0.623 81 A CB -0.675 18.247 19.000 -0.129 0.000 0.826 81 A HN 0.483 nan 8.150 nan 0.000 0.444 82 K N -0.780 119.597 120.400 -0.038 0.000 2.103 82 K HA -0.203 2.606 4.320 -2.518 0.000 0.207 82 K C 2.166 178.770 176.600 0.007 0.000 1.048 82 K CA 1.621 57.900 56.287 -0.014 0.000 0.930 82 K CB -0.119 32.379 32.500 -0.004 0.000 0.716 82 K HN 0.714 nan 8.250 nan 0.000 0.444 83 E N 0.669 120.887 120.200 0.029 0.000 2.150 83 E HA -0.169 2.670 4.350 -2.518 0.000 0.193 83 E C 1.660 178.311 176.600 0.085 0.000 0.985 83 E CA 0.757 57.203 56.400 0.076 0.000 0.814 83 E CB 0.094 29.879 29.700 0.142 0.000 0.752 83 E HN 0.280 nan 8.360 nan 0.000 0.466 84 L N -0.045 121.196 121.223 0.031 0.000 2.492 84 L HA 0.155 2.984 4.340 -2.518 0.000 0.223 84 L C 0.848 177.716 176.870 -0.004 0.000 1.132 84 L CA 0.339 55.185 54.840 0.010 0.000 0.850 84 L CB -0.003 41.989 42.059 -0.111 0.000 0.966 84 L HN 0.286 nan 8.230 nan 0.000 0.454 85 G N 2.015 110.809 108.800 -0.010 0.000 2.694 85 G HA2 -0.259 2.190 3.960 -2.518 0.000 0.247 85 G HA3 -0.259 2.190 3.960 -2.518 0.000 0.247 85 G C -0.766 174.115 174.900 -0.033 0.000 0.989 85 G CA -0.184 44.909 45.100 -0.012 0.000 1.252 85 G HN 0.220 nan 8.290 nan 0.000 0.483 86 I N 1.618 122.161 120.570 -0.044 0.000 2.498 86 I HA 0.640 3.299 4.170 -2.518 0.000 0.290 86 I C 1.061 177.155 176.117 -0.038 0.000 1.032 86 I CA -1.708 59.556 61.300 -0.058 0.000 1.073 86 I CB 0.961 38.902 38.000 -0.098 0.000 1.251 86 I HN 0.456 nan 8.210 nan 0.000 0.426 87 R N 4.863 125.344 120.500 -0.031 0.000 2.316 87 R HA 0.382 3.211 4.340 -2.518 0.000 0.201 87 R C -0.290 176.006 176.300 -0.006 0.000 0.888 87 R CA 0.110 56.203 56.100 -0.012 0.000 1.041 87 R CB 1.423 31.719 30.300 -0.005 0.000 1.115 87 R HN 0.420 nan 8.270 nan 0.000 0.559 88 V N 0.823 120.721 119.914 -0.028 0.000 3.206 88 V HA 0.505 3.114 4.120 -2.518 0.000 0.305 88 V C -1.648 174.395 176.094 -0.085 0.000 1.257 88 V CA -0.924 61.361 62.300 -0.025 0.000 1.057 88 V CB 2.751 34.569 31.823 -0.008 0.000 1.075 88 V HN -0.034 nan 8.190 nan 0.000 0.443 89 V N 1.707 121.562 119.914 -0.099 0.000 2.789 89 V HA 0.817 3.426 4.120 -2.518 0.000 0.311 89 V C -2.710 173.297 176.094 -0.144 0.000 1.073 89 V CA -1.771 60.416 62.300 -0.188 0.000 0.921 89 V CB 1.520 33.166 31.823 -0.296 0.000 1.009 89 V HN 0.816 nan 8.190 nan 0.000 0.426 90 P HA 0.525 nan 4.420 nan 0.000 0.279 90 P C -0.544 176.523 177.300 -0.387 0.000 1.252 90 P CA -0.034 62.876 63.100 -0.317 0.000 0.811 90 P CB 1.414 32.910 31.700 -0.340 0.000 1.035 91 T N 1.643 115.866 114.554 -0.552 0.000 2.881 91 T HA 0.543 3.382 4.350 -2.518 0.000 0.290 91 T C -0.920 173.379 174.700 -0.669 0.000 1.000 91 T CA -0.064 61.775 62.100 -0.436 0.000 0.978 91 T CB 0.356 69.087 68.868 -0.227 0.000 0.997 91 T HN 0.098 nan 8.240 nan 0.000 0.443 92 F N 2.868 122.800 119.950 -0.030 0.000 2.444 92 F HA 0.549 5.050 4.527 -0.044 0.000 0.342 92 F C 0.606 176.401 175.800 -0.007 0.000 1.121 92 F CA -1.088 56.905 58.000 -0.011 0.000 0.997 92 F CB 1.341 40.360 39.000 0.031 0.000 1.130 92 F HN 0.003 nan 8.300 nan 0.000 0.454 93 K N 4.393 124.870 120.400 0.129 0.000 2.244 93 K HA 0.582 3.391 4.320 -2.518 0.000 0.260 93 K C -1.000 175.652 176.600 0.087 0.000 0.951 93 K CA -0.613 55.719 56.287 0.075 0.000 0.826 93 K CB 2.528 35.034 32.500 0.010 0.000 1.108 93 K HN 0.487 nan 8.250 nan 0.000 0.433 94 I N 3.717 124.323 120.570 0.061 0.000 2.354 94 I HA 0.313 2.972 4.170 -2.518 0.000 0.292 94 I C -0.477 175.656 176.117 0.027 0.000 0.989 94 I CA -0.564 60.749 61.300 0.021 0.000 1.188 94 I CB 1.023 39.019 38.000 -0.006 0.000 1.342 94 I HN 0.255 nan 8.210 nan 0.000 0.457 95 L N 6.503 127.738 121.223 0.019 0.000 2.333 95 L HA 0.670 3.499 4.340 -2.518 0.000 0.269 95 L C -0.271 176.605 176.870 0.009 0.000 1.010 95 L CA -0.552 54.311 54.840 0.039 0.000 0.818 95 L CB 1.531 43.627 42.059 0.062 0.000 1.306 95 L HN 0.422 nan 8.230 nan 0.000 0.430 96 K N 1.793 122.209 120.400 0.027 0.000 2.565 96 K HA 0.258 3.067 4.320 -2.518 0.000 0.251 96 K C -1.232 175.387 176.600 0.031 0.000 0.956 96 K CA -0.453 55.842 56.287 0.012 0.000 0.809 96 K CB 1.567 34.069 32.500 0.004 0.000 1.267 96 K HN 0.689 nan 8.250 nan 0.000 0.438 97 E N 2.659 122.875 120.200 0.026 0.000 2.271 97 E HA -0.254 2.585 4.350 -2.518 0.000 0.223 97 E C -0.639 175.997 176.600 0.059 0.000 1.223 97 E CA 0.668 57.087 56.400 0.032 0.000 0.704 97 E CB -1.364 28.350 29.700 0.023 0.000 1.194 97 E HN 0.870 nan 8.360 nan 0.000 0.375 98 N N -1.984 116.775 118.700 0.099 0.000 2.778 98 N HA -0.178 3.052 4.740 -2.518 0.000 0.249 98 N C -0.864 174.784 175.510 0.230 0.000 1.069 98 N CA 1.766 54.933 53.050 0.195 0.000 0.831 98 N CB -1.082 37.465 38.487 0.100 0.000 1.142 98 N HN 0.438 nan 8.380 nan 0.000 0.573 99 S N -0.887 114.911 115.700 0.163 0.000 2.542 99 S HA 0.613 3.572 4.470 -2.518 0.000 0.293 99 S C 0.116 174.796 174.600 0.134 0.000 1.089 99 S CA -0.837 57.453 58.200 0.151 0.000 0.961 99 S CB 2.980 66.231 63.200 0.085 0.000 1.062 99 S HN 0.004 nan 8.310 nan 0.000 0.483 100 V N 3.064 123.061 119.914 0.138 0.000 2.508 100 V HA 0.118 2.727 4.120 -2.518 0.000 0.281 100 V C 1.060 177.194 176.094 0.066 0.000 1.041 100 V CA 0.077 62.438 62.300 0.102 0.000 1.016 100 V CB 0.868 32.751 31.823 0.099 0.000 0.984 100 V HN 0.874 nan 8.190 nan 0.000 0.478 101 V N 1.937 121.880 119.914 0.048 0.000 3.605 101 V HA 0.731 3.340 4.120 -2.518 0.000 0.284 101 V C 0.628 176.738 176.094 0.026 0.000 1.386 101 V CA 0.662 62.981 62.300 0.032 0.000 1.053 101 V CB 0.129 31.965 31.823 0.021 0.000 0.857 101 V HN 0.890 nan 8.190 nan 0.000 0.436 102 G N -0.374 108.444 108.800 0.031 0.000 2.646 102 G HA2 0.626 3.075 3.960 -2.518 0.000 0.291 102 G HA3 0.626 3.075 3.960 -2.518 0.000 0.291 102 G C -2.014 172.913 174.900 0.045 0.000 1.445 102 G CA -0.348 44.770 45.100 0.030 0.000 0.814 102 G HN 0.250 nan 8.290 nan 0.000 0.495 103 E N -0.513 119.717 120.200 0.050 0.000 2.354 103 E HA 0.519 3.358 4.350 -2.518 0.000 0.283 103 E C -1.859 174.791 176.600 0.084 0.000 0.938 103 E CA -0.602 55.838 56.400 0.067 0.000 0.777 103 E CB 2.739 32.463 29.700 0.041 0.000 1.222 103 E HN 0.378 nan 8.360 nan 0.000 0.423 104 V N 2.890 122.891 119.914 0.146 0.000 2.531 104 V HA 0.457 3.066 4.120 -2.518 0.000 0.301 104 V C -0.234 175.979 176.094 0.199 0.000 1.034 104 V CA -0.617 61.788 62.300 0.176 0.000 0.865 104 V CB 1.818 33.775 31.823 0.223 0.000 0.995 104 V HN 0.802 nan 8.190 nan 0.000 0.424 105 T N 0.945 115.569 114.554 0.118 0.000 2.824 105 T HA 0.840 3.679 4.350 -2.518 0.000 0.280 105 T C 0.214 174.970 174.700 0.093 0.000 0.995 105 T CA 0.052 62.192 62.100 0.066 0.000 1.009 105 T CB 1.437 70.320 68.868 0.025 0.000 0.955 105 T HN 1.938 nan 8.240 nan 0.000 0.452 106 G N 1.057 109.903 108.800 0.077 0.000 2.746 106 G HA2 0.322 2.771 3.960 -2.518 0.000 0.685 106 G HA3 0.322 2.771 3.960 -2.518 0.000 0.685 106 G C 0.162 175.199 174.900 0.228 0.000 1.350 106 G CA -0.465 44.697 45.100 0.102 0.000 0.837 106 G HN 1.714 nan 8.290 nan 0.000 0.564 107 A N 0.346 123.287 122.820 0.202 0.000 3.074 107 A HA 0.478 3.287 4.320 -2.518 0.000 0.251 107 A C 1.045 178.742 177.584 0.188 0.000 1.695 107 A CA 0.413 52.611 52.037 0.268 0.000 1.343 107 A CB -0.375 18.755 19.000 0.217 0.000 1.078 107 A HN 0.490 nan 8.150 nan 0.000 0.644 108 K N 1.721 122.189 120.400 0.113 0.000 2.518 108 K HA 0.105 2.914 4.320 -2.518 0.000 0.244 108 K C 0.335 176.852 176.600 -0.138 0.000 1.232 108 K CA -0.248 56.002 56.287 -0.062 0.000 1.189 108 K CB -0.363 32.114 32.500 -0.038 0.000 1.737 108 K HN 0.774 nan 8.250 nan 0.000 0.333 109 Y N 0.798 121.078 120.300 -0.033 0.000 2.298 109 Y HA -0.292 2.731 4.550 -2.546 0.000 0.287 109 Y C 1.591 177.459 175.900 -0.053 0.000 1.164 109 Y CA 1.476 59.528 58.100 -0.080 0.000 1.229 109 Y CB -0.627 37.806 38.460 -0.046 0.000 0.977 109 Y HN 0.338 nan 8.280 nan 0.000 0.538 110 D N 0.813 120.898 120.400 -0.525 0.000 2.097 110 D HA -0.170 2.960 4.640 -2.518 0.000 0.197 110 D C 1.471 177.689 176.300 -0.136 0.000 0.984 110 D CA 1.210 55.042 54.000 -0.279 0.000 0.826 110 D CB -0.405 40.179 40.800 -0.359 0.000 0.973 110 D HN 0.356 nan 8.370 nan 0.000 0.460 111 K N 0.115 120.432 120.400 -0.138 0.000 2.148 111 K HA -0.031 2.778 4.320 -2.518 0.000 0.204 111 K C 2.333 178.899 176.600 -0.056 0.000 1.050 111 K CA 0.166 56.410 56.287 -0.072 0.000 0.942 111 K CB -0.342 32.128 32.500 -0.050 0.000 0.724 111 K HN 0.193 nan 8.250 nan 0.000 0.446 112 L N 1.593 122.769 121.223 -0.078 0.000 2.017 112 L HA -0.116 2.713 4.340 -2.518 0.000 0.208 112 L C 2.085 178.913 176.870 -0.070 0.000 1.073 112 L CA 1.384 56.165 54.840 -0.098 0.000 0.745 112 L CB -0.562 41.353 42.059 -0.239 0.000 0.894 112 L HN 0.102 nan 8.230 nan 0.000 0.432 113 L N -0.511 120.686 121.223 -0.042 0.000 2.131 113 L HA -0.218 2.611 4.340 -2.518 0.000 0.210 113 L C 2.334 179.177 176.870 -0.045 0.000 1.092 113 L CA 1.911 56.733 54.840 -0.029 0.000 0.759 113 L CB -0.567 41.521 42.059 0.048 0.000 0.903 113 L HN 0.522 nan 8.230 nan 0.000 0.435 114 E N -0.172 120.008 120.200 -0.034 0.000 2.047 114 E HA -0.172 2.667 4.350 -2.518 0.000 0.191 114 E C 2.189 178.766 176.600 -0.037 0.000 0.987 114 E CA 1.156 57.539 56.400 -0.027 0.000 0.799 114 E CB -0.082 29.604 29.700 -0.023 0.000 0.752 114 E HN 0.600 nan 8.360 nan 0.000 0.449 115 A N 1.162 123.957 122.820 -0.041 0.000 1.933 115 A HA -0.168 2.641 4.320 -2.518 0.000 0.218 115 A C 2.136 179.679 177.584 -0.068 0.000 1.175 115 A CA 1.013 53.027 52.037 -0.039 0.000 0.628 115 A CB -0.539 18.448 19.000 -0.021 0.000 0.814 115 A HN 0.152 nan 8.150 nan 0.000 0.444 116 I N -0.846 119.658 120.570 -0.111 0.000 2.315 116 I HA -0.230 2.429 4.170 -2.518 0.000 0.248 116 I C 2.699 178.710 176.117 -0.177 0.000 1.117 116 I CA 0.997 62.183 61.300 -0.191 0.000 1.404 116 I CB -0.190 37.624 38.000 -0.309 0.000 1.071 116 I HN 0.315 nan 8.210 nan 0.000 0.419 117 Q N 0.443 120.168 119.800 -0.124 0.000 2.079 117 Q HA -0.099 2.730 4.340 -2.518 0.000 0.200 117 Q C 2.426 178.409 176.000 -0.029 0.000 0.974 117 Q CA 1.739 57.511 55.803 -0.051 0.000 0.840 117 Q CB -0.400 28.336 28.738 -0.003 0.000 0.898 117 Q HN 0.533 nan 8.270 nan 0.000 0.430 118 A N 0.984 123.785 122.820 -0.031 0.000 1.877 118 A HA -0.106 2.703 4.320 -2.518 0.000 0.216 118 A C 2.310 179.881 177.584 -0.022 0.000 1.186 118 A CA 2.013 54.039 52.037 -0.019 0.000 0.620 118 A CB -0.758 18.232 19.000 -0.016 0.000 0.822 118 A HN 0.360 nan 8.150 nan 0.000 0.443 119 A N -0.043 122.754 122.820 -0.038 0.000 1.978 119 A HA -0.167 2.642 4.320 -2.518 0.000 0.220 119 A C 2.014 179.580 177.584 -0.030 0.000 1.170 119 A CA 1.408 53.423 52.037 -0.037 0.000 0.636 119 A CB -0.465 18.498 19.000 -0.060 0.000 0.810 119 A HN 0.550 nan 8.150 nan 0.000 0.448 120 R N 0.116 120.598 120.500 -0.031 0.000 2.346 120 R HA 0.136 2.965 4.340 -2.518 0.000 0.208 120 R C -0.412 175.892 176.300 0.006 0.000 1.052 120 R CA 0.408 56.504 56.100 -0.008 0.000 1.116 120 R CB -0.260 30.045 30.300 0.009 0.000 1.003 120 R HN 0.476 nan 8.270 nan 0.000 0.482 121 S N 0.000 115.701 115.700 0.001 0.000 2.498 121 S HA 0.000 2.959 4.470 -2.518 0.000 0.327 121 S CA 0.000 58.203 58.200 0.006 0.000 1.107 121 S CB 0.000 63.205 63.200 0.008 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517