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 2h2y_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPSRTVEKHI KTKYNLGNAN YRIQKELNNF LKNPPINCTI DVHPSNIRIW DATA SEQUENCE IVQYVGLENT IYANEVYKIK IIFPDNYPLK PPIVYFLQKP PKHTHVYSNG DATA SEQUENCE DICLSVLGDD YNPSLSISGL ILSIISMLSS AKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.015 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 P HA 0.254 nan 4.420 nan 0.000 0.317 4 P C 0.113 177.409 177.300 -0.008 0.000 1.316 4 P CA -0.069 63.024 63.100 -0.013 0.000 0.744 4 P CB 0.321 32.012 31.700 -0.015 0.000 1.521 5 S N -3.539 112.161 115.700 0.001 0.000 2.691 5 S HA -0.222 4.357 4.470 0.182 0.000 0.262 5 S C 0.765 175.372 174.600 0.012 0.000 1.284 5 S CA 1.341 59.550 58.200 0.015 0.000 1.372 5 S CB -1.233 61.985 63.200 0.031 0.000 1.693 5 S HN 0.815 nan 8.310 nan 0.000 0.647 6 R N 0.442 120.945 120.500 0.004 0.000 3.676 6 R HA -0.189 4.260 4.340 0.182 0.000 0.537 6 R C -0.640 175.659 176.300 -0.002 0.000 0.241 6 R CA 2.156 58.256 56.100 0.001 0.000 1.670 6 R CB -1.467 28.834 30.300 0.001 0.000 0.948 6 R HN 0.679 nan 8.270 nan 0.000 0.589 7 T N -1.644 112.907 114.554 -0.006 0.000 4.252 7 T HA 0.282 4.741 4.350 0.182 0.000 0.395 7 T C 0.258 174.951 174.700 -0.012 0.000 1.131 7 T CA -0.036 62.056 62.100 -0.012 0.000 1.087 7 T CB 1.223 70.083 68.868 -0.013 0.000 1.218 7 T HN 0.568 nan 8.240 nan 0.000 0.470 8 V N 2.308 122.214 119.914 -0.015 0.000 2.239 8 V HA 0.154 4.383 4.120 0.182 0.000 0.242 8 V C 0.726 176.817 176.094 -0.005 0.000 1.038 8 V CA 1.892 64.186 62.300 -0.010 0.000 1.002 8 V CB -0.078 31.737 31.823 -0.013 0.000 0.641 8 V HN 0.919 nan 8.190 nan 0.000 0.449 9 E N -0.124 120.078 120.200 0.005 0.000 2.340 9 E HA 0.515 4.974 4.350 0.182 0.000 0.273 9 E C -1.599 175.024 176.600 0.038 0.000 0.891 9 E CA -1.103 55.306 56.400 0.014 0.000 0.757 9 E CB 1.810 31.525 29.700 0.025 0.000 1.231 9 E HN 0.174 nan 8.360 nan 0.000 0.439 10 K N 1.518 121.923 120.400 0.008 0.000 2.240 10 K HA 0.315 4.744 4.320 0.182 0.000 0.271 10 K C -0.574 176.024 176.600 -0.004 0.000 1.018 10 K CA -0.488 55.811 56.287 0.020 0.000 0.874 10 K CB 0.847 33.341 32.500 -0.010 0.000 1.098 10 K HN 0.529 nan 8.250 nan 0.000 0.458 11 H N 1.154 120.220 119.070 -0.006 0.000 2.586 11 H HA 0.271 4.937 4.556 0.184 0.000 0.273 11 H C 0.875 176.229 175.328 0.044 0.000 0.997 11 H CA 0.228 56.305 56.048 0.047 0.000 1.177 11 H CB 0.107 29.935 29.762 0.110 0.000 1.471 11 H HN 0.532 nan 8.280 nan 0.000 0.538 12 I N 0.179 120.814 120.570 0.108 0.000 2.394 12 I HA -0.225 4.054 4.170 0.182 0.000 0.251 12 I C 1.821 177.937 176.117 -0.003 0.000 1.136 12 I CA 1.173 62.502 61.300 0.049 0.000 1.425 12 I CB -0.082 37.927 38.000 0.015 0.000 1.079 12 I HN 0.199 nan 8.210 nan 0.000 0.425 13 K N 0.457 120.838 120.400 -0.032 0.000 1.965 13 K HA -0.109 4.320 4.320 0.182 0.000 0.214 13 K C 1.230 177.757 176.600 -0.122 0.000 1.042 13 K CA 1.393 57.639 56.287 -0.068 0.000 0.950 13 K CB -0.765 31.690 32.500 -0.074 0.000 0.733 13 K HN 0.294 nan 8.250 nan 0.000 0.441 14 T N 2.277 116.717 114.554 -0.190 0.000 2.781 14 T HA -0.168 4.291 4.350 0.182 0.000 0.270 14 T C -0.116 174.322 174.700 -0.436 0.000 1.022 14 T CA 0.386 62.281 62.100 -0.341 0.000 1.144 14 T CB 0.105 68.678 68.868 -0.492 0.000 1.039 14 T HN 0.152 nan 8.240 nan 0.000 0.494 15 K N 4.548 124.755 120.400 -0.321 0.000 2.285 15 K HA 0.242 4.671 4.320 0.182 0.000 0.286 15 K C -0.990 175.479 176.600 -0.219 0.000 1.072 15 K CA -0.590 55.580 56.287 -0.194 0.000 0.913 15 K CB 0.295 32.749 32.500 -0.076 0.000 1.067 15 K HN 0.719 nan 8.250 nan 0.000 0.479 16 Y N 3.001 123.354 120.300 0.088 0.000 2.320 16 Y HA 0.114 4.777 4.550 0.187 0.000 0.334 16 Y C 0.664 176.676 175.900 0.186 0.000 1.055 16 Y CA -0.687 57.488 58.100 0.126 0.000 1.143 16 Y CB 1.109 39.649 38.460 0.133 0.000 1.193 16 Y HN 0.647 nan 8.280 nan 0.000 0.477 17 N N 3.110 121.987 118.700 0.295 0.000 2.131 17 N HA -0.132 4.717 4.740 0.182 0.000 0.276 17 N C 0.139 175.738 175.510 0.149 0.000 1.295 17 N CA -0.094 53.060 53.050 0.173 0.000 0.818 17 N CB 0.423 38.980 38.487 0.117 0.000 1.049 17 N HN 0.614 nan 8.380 nan 0.000 0.484 18 L N 2.810 124.062 121.223 0.048 0.000 2.962 18 L HA -0.026 4.424 4.340 0.182 0.000 0.263 18 L C 1.571 178.202 176.870 -0.399 0.000 1.152 18 L CA 0.321 55.037 54.840 -0.207 0.000 0.954 18 L CB -0.455 41.547 42.059 -0.096 0.000 1.213 18 L HN 0.755 nan 8.230 nan 0.000 0.422 19 G N -1.873 106.777 108.800 -0.249 0.000 3.934 19 G HA2 0.054 4.123 3.960 0.182 0.000 0.212 19 G HA3 0.054 4.123 3.960 0.182 0.000 0.212 19 G C 0.143 174.992 174.900 -0.085 0.000 1.126 19 G CA -0.477 44.505 45.100 -0.197 0.000 0.877 19 G HN 0.308 nan 8.290 nan 0.000 0.556 20 N N 0.056 118.753 118.700 -0.005 0.000 2.434 20 N HA 0.482 5.331 4.740 0.182 0.000 0.266 20 N C 1.573 177.119 175.510 0.060 0.000 1.223 20 N CA -0.045 53.028 53.050 0.039 0.000 0.972 20 N CB 1.452 39.982 38.487 0.071 0.000 1.207 20 N HN 0.028 nan 8.380 nan 0.000 0.525 21 A N 1.228 124.070 122.820 0.036 0.000 1.940 21 A HA -0.204 4.225 4.320 0.182 0.000 0.219 21 A C 1.703 179.284 177.584 -0.005 0.000 1.176 21 A CA 1.534 53.603 52.037 0.052 0.000 0.631 21 A CB -0.790 18.249 19.000 0.066 0.000 0.814 21 A HN 0.772 nan 8.150 nan 0.000 0.446 22 N N -1.973 116.646 118.700 -0.134 0.000 2.166 22 N HA -0.215 4.634 4.740 0.182 0.000 0.186 22 N C 1.702 176.999 175.510 -0.356 0.000 1.019 22 N CA 1.460 54.241 53.050 -0.448 0.000 0.856 22 N CB -0.316 37.647 38.487 -0.874 0.000 0.993 22 N HN 0.646 nan 8.380 nan 0.000 0.426 23 Y N 2.287 122.481 120.300 -0.177 0.000 2.053 23 Y HA -0.301 4.355 4.550 0.178 0.000 0.277 23 Y C 2.602 178.502 175.900 0.002 0.000 1.159 23 Y CA 1.793 59.896 58.100 0.006 0.000 1.125 23 Y CB -0.324 38.171 38.460 0.058 0.000 0.969 23 Y HN -0.115 nan 8.280 nan 0.000 0.492 24 R N 0.898 121.579 120.500 0.301 0.000 2.105 24 R HA -0.160 4.289 4.340 0.182 0.000 0.239 24 R C 2.137 178.489 176.300 0.086 0.000 1.135 24 R CA 2.160 58.385 56.100 0.208 0.000 0.967 24 R CB -1.156 29.255 30.300 0.184 0.000 0.861 24 R HN 0.632 nan 8.270 nan 0.000 0.442 25 I N 0.391 120.935 120.570 -0.043 0.000 2.179 25 I HA -0.300 3.979 4.170 0.182 0.000 0.242 25 I C 2.652 178.713 176.117 -0.092 0.000 1.088 25 I CA 1.809 62.922 61.300 -0.311 0.000 1.357 25 I CB -0.390 37.212 38.000 -0.664 0.000 1.051 25 I HN 0.416 nan 8.210 nan 0.000 0.409 26 Q N 1.402 121.140 119.800 -0.103 0.000 2.084 26 Q HA -0.289 4.160 4.340 0.182 0.000 0.202 26 Q C 2.211 178.203 176.000 -0.014 0.000 0.978 26 Q CA 1.818 57.617 55.803 -0.008 0.000 0.844 26 Q CB -0.038 28.744 28.738 0.074 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.426 27 K N -0.166 120.184 120.400 -0.083 0.000 2.097 27 K HA -0.159 4.270 4.320 0.182 0.000 0.206 27 K C 1.941 178.587 176.600 0.076 0.000 1.049 27 K CA 1.451 57.707 56.287 -0.052 0.000 0.933 27 K CB 0.161 32.611 32.500 -0.083 0.000 0.717 27 K HN 0.230 nan 8.250 nan 0.000 0.442 28 E N 0.577 120.868 120.200 0.151 0.000 2.150 28 E HA -0.178 4.282 4.350 0.182 0.000 0.193 28 E C 1.955 178.809 176.600 0.424 0.000 0.985 28 E CA 0.640 57.220 56.400 0.301 0.000 0.814 28 E CB -0.115 29.779 29.700 0.323 0.000 0.752 28 E HN 0.229 nan 8.360 nan 0.000 0.466 29 L N 2.010 123.417 121.223 0.307 0.000 2.005 29 L HA -0.135 4.314 4.340 0.182 0.000 0.207 29 L C 1.677 178.564 176.870 0.028 0.000 1.072 29 L CA 1.671 56.487 54.840 -0.039 0.000 0.744 29 L CB -0.674 41.241 42.059 -0.240 0.000 0.895 29 L HN -0.029 nan 8.230 nan 0.000 0.433 30 N N 0.308 119.032 118.700 0.039 0.000 2.094 30 N HA -0.262 4.588 4.740 0.182 0.000 0.191 30 N C 1.741 177.290 175.510 0.065 0.000 1.023 30 N CA 1.615 54.685 53.050 0.034 0.000 0.857 30 N CB -0.844 37.652 38.487 0.016 0.000 1.013 30 N HN 0.569 nan 8.380 nan 0.000 0.426 31 N N 0.420 119.182 118.700 0.104 0.000 2.244 31 N HA -0.150 4.699 4.740 0.182 0.000 0.183 31 N C 1.716 177.289 175.510 0.104 0.000 1.016 31 N CA 0.565 53.673 53.050 0.096 0.000 0.866 31 N CB -0.271 38.288 38.487 0.118 0.000 0.980 31 N HN 0.146 nan 8.380 nan 0.000 0.430 32 F N 1.602 121.579 119.950 0.045 0.000 2.134 32 F HA -0.023 4.610 4.527 0.178 0.000 0.299 32 F C 2.255 178.045 175.800 -0.018 0.000 1.097 32 F CA 0.983 59.004 58.000 0.034 0.000 1.264 32 F CB -0.111 38.907 39.000 0.030 0.000 1.001 32 F HN -0.015 nan 8.300 nan 0.000 0.479 33 L N -0.028 121.282 121.223 0.145 0.000 2.093 33 L HA -0.215 4.235 4.340 0.182 0.000 0.208 33 L C 2.453 179.319 176.870 -0.007 0.000 1.085 33 L CA 1.619 56.494 54.840 0.059 0.000 0.755 33 L CB -0.690 41.387 42.059 0.030 0.000 0.904 33 L HN 0.080 nan 8.230 nan 0.000 0.435 34 K N 0.059 120.453 120.400 -0.010 0.000 2.116 34 K HA -0.047 4.382 4.320 0.182 0.000 0.203 34 K C 0.268 176.836 176.600 -0.053 0.000 1.052 34 K CA 0.917 57.190 56.287 -0.023 0.000 0.952 34 K CB 0.322 32.819 32.500 -0.006 0.000 0.729 34 K HN 0.259 nan 8.250 nan 0.000 0.446 35 N N 1.849 120.494 118.700 -0.092 0.000 2.813 35 N HA 0.243 5.092 4.740 0.182 0.000 0.282 35 N C -2.824 172.532 175.510 -0.257 0.000 1.748 35 N CA -1.239 51.736 53.050 -0.125 0.000 0.860 35 N CB 1.543 39.979 38.487 -0.085 0.000 1.204 35 N HN 0.074 nan 8.380 nan 0.000 0.490 36 P HA 0.195 nan 4.420 nan 0.000 0.268 36 P C -2.440 174.669 177.300 -0.319 0.000 1.205 36 P CA -0.683 62.149 63.100 -0.446 0.000 0.771 36 P CB 0.089 31.654 31.700 -0.224 0.000 0.858 37 P HA 0.156 nan 4.420 nan 0.000 0.276 37 P C 0.080 177.344 177.300 -0.060 0.000 1.235 37 P CA -0.365 62.633 63.100 -0.170 0.000 0.772 37 P CB 0.216 31.832 31.700 -0.140 0.000 0.871 38 I N 3.604 124.163 120.570 -0.019 0.000 3.153 38 I HA -0.284 3.995 4.170 0.182 0.000 0.330 38 I C 0.417 176.625 176.117 0.152 0.000 1.198 38 I CA 1.025 62.356 61.300 0.051 0.000 1.475 38 I CB -0.633 37.404 38.000 0.063 0.000 1.295 38 I HN 0.493 nan 8.210 nan 0.000 0.540 39 N N 2.512 121.300 118.700 0.148 0.000 2.693 39 N HA -0.215 4.634 4.740 0.182 0.000 0.249 39 N C -0.955 174.709 175.510 0.256 0.000 1.119 39 N CA 1.280 54.443 53.050 0.189 0.000 0.717 39 N CB -1.541 37.079 38.487 0.220 0.000 1.071 39 N HN 0.555 nan 8.380 nan 0.000 0.555 40 C N -0.925 118.498 119.300 0.206 0.000 2.529 40 C HA 0.868 5.437 4.460 0.182 0.000 0.329 40 C C 0.931 176.031 174.990 0.184 0.000 1.194 40 C CA -0.453 58.708 59.018 0.239 0.000 1.779 40 C CB 1.580 29.479 27.740 0.266 0.000 2.322 40 C HN 0.518 nan 8.230 nan 0.000 0.500 41 T N -0.385 114.285 114.554 0.194 0.000 2.773 41 T HA 0.850 5.309 4.350 0.182 0.000 0.278 41 T C -0.777 174.029 174.700 0.176 0.000 1.011 41 T CA -0.605 61.587 62.100 0.153 0.000 1.014 41 T CB 1.535 70.454 68.868 0.085 0.000 1.293 41 T HN 0.774 nan 8.240 nan 0.000 0.554 42 I N -0.555 120.070 120.570 0.091 0.000 3.181 42 I HA 0.681 4.960 4.170 0.182 0.000 0.311 42 I C -2.273 173.798 176.117 -0.077 0.000 1.287 42 I CA -0.657 60.632 61.300 -0.019 0.000 0.958 42 I CB 2.492 40.419 38.000 -0.122 0.000 1.294 42 I HN 0.936 nan 8.210 nan 0.000 0.467 43 D N 3.217 123.534 120.400 -0.138 0.000 2.614 43 D HA 0.358 5.107 4.640 0.182 0.000 0.203 43 D C -1.450 174.768 176.300 -0.137 0.000 1.312 43 D CA -0.181 53.748 54.000 -0.118 0.000 0.889 43 D CB 1.794 42.562 40.800 -0.053 0.000 1.615 43 D HN 0.456 nan 8.370 nan 0.000 0.567 44 V N 1.923 121.727 119.914 -0.184 0.000 2.716 44 V HA 0.611 4.840 4.120 0.182 0.000 0.304 44 V C 0.356 176.466 176.094 0.028 0.000 1.053 44 V CA -0.517 61.698 62.300 -0.142 0.000 0.984 44 V CB 1.539 33.122 31.823 -0.400 0.000 1.021 44 V HN 0.722 nan 8.190 nan 0.000 0.467 45 H N 4.939 124.014 119.070 0.008 0.000 2.964 45 H HA 0.301 4.967 4.556 0.182 0.000 0.328 45 H C -2.450 172.959 175.328 0.136 0.000 1.030 45 H CA -1.506 54.579 56.048 0.061 0.000 1.445 45 H CB 1.474 31.277 29.762 0.070 0.000 1.449 45 H HN 0.638 nan 8.280 nan 0.000 0.581 46 P HA 0.005 nan 4.420 nan 0.000 0.281 46 P C 0.117 177.696 177.300 0.465 0.000 1.252 46 P CA 0.493 63.830 63.100 0.396 0.000 0.778 46 P CB 0.927 32.728 31.700 0.168 0.000 0.895 47 S N 1.337 117.245 115.700 0.345 0.000 3.315 47 S HA -0.181 4.399 4.470 0.182 0.000 0.283 47 S C 0.074 174.775 174.600 0.168 0.000 1.279 47 S CA 0.704 59.031 58.200 0.212 0.000 0.984 47 S CB -2.790 60.495 63.200 0.141 0.000 1.184 47 S HN 0.714 nan 8.310 nan 0.000 0.653 48 N N 0.003 118.847 118.700 0.239 0.000 2.932 48 N HA 0.317 5.166 4.740 0.182 0.000 0.242 48 N C 0.049 175.584 175.510 0.043 0.000 1.351 48 N CA 0.020 53.089 53.050 0.032 0.000 0.785 48 N CB 0.720 39.022 38.487 -0.309 0.000 1.501 48 N HN 0.407 nan 8.380 nan 0.000 0.584 49 I N 1.859 122.445 120.570 0.026 0.000 2.830 49 I HA -0.045 4.234 4.170 0.182 0.000 0.263 49 I C 1.536 177.686 176.117 0.055 0.000 1.230 49 I CA 0.527 61.754 61.300 -0.122 0.000 1.480 49 I CB 0.272 38.232 38.000 -0.066 0.000 1.095 49 I HN 0.286 nan 8.210 nan 0.000 0.455 50 R N 0.793 121.298 120.500 0.008 0.000 2.189 50 R HA 0.094 4.543 4.340 0.182 0.000 0.223 50 R C 0.446 176.821 176.300 0.125 0.000 1.092 50 R CA 0.725 56.843 56.100 0.031 0.000 0.989 50 R CB -0.639 29.659 30.300 -0.003 0.000 0.876 50 R HN 0.338 nan 8.270 nan 0.000 0.457 51 I N 1.031 121.694 120.570 0.155 0.000 2.330 51 I HA 0.205 4.485 4.170 0.182 0.000 0.289 51 I C -0.697 175.650 176.117 0.385 0.000 1.001 51 I CA -0.648 60.748 61.300 0.162 0.000 1.193 51 I CB 1.027 39.111 38.000 0.140 0.000 1.345 51 I HN -0.199 nan 8.210 nan 0.000 0.461 52 W N 6.811 128.062 121.300 -0.081 0.000 2.781 52 W HA 0.666 5.444 4.660 0.197 0.000 0.345 52 W C -0.510 175.902 176.519 -0.177 0.000 1.085 52 W CA -1.164 56.100 57.345 -0.134 0.000 1.198 52 W CB 1.104 30.458 29.460 -0.177 0.000 1.423 52 W HN 0.140 nan 8.180 nan 0.000 0.532 53 I N 2.690 123.307 120.570 0.077 0.000 2.503 53 I HA 0.216 4.495 4.170 0.182 0.000 0.282 53 I C -0.727 175.381 176.117 -0.015 0.000 1.059 53 I CA -0.817 60.481 61.300 -0.003 0.000 1.081 53 I CB 1.453 39.456 38.000 0.004 0.000 1.210 53 I HN -0.122 nan 8.210 nan 0.000 0.450 54 V N 5.947 125.849 119.914 -0.020 0.000 2.539 54 V HA 0.353 4.583 4.120 0.182 0.000 0.292 54 V C -0.075 176.075 176.094 0.093 0.000 1.045 54 V CA -0.446 61.873 62.300 0.033 0.000 0.945 54 V CB 1.753 33.611 31.823 0.058 0.000 0.993 54 V HN 0.693 nan 8.190 nan 0.000 0.464 55 Q N 2.756 122.638 119.800 0.137 0.000 2.325 55 Q HA 0.404 4.853 4.340 0.182 0.000 0.270 55 Q C -1.987 174.152 176.000 0.232 0.000 1.020 55 Q CA -0.692 55.206 55.803 0.159 0.000 0.785 55 Q CB 1.730 30.525 28.738 0.095 0.000 1.259 55 Q HN 0.765 nan 8.270 nan 0.000 0.452 56 Y N 4.075 124.465 120.300 0.149 0.000 2.334 56 Y HA 0.441 5.103 4.550 0.186 0.000 0.336 56 Y C -1.476 174.517 175.900 0.155 0.000 0.960 56 Y CA -0.829 57.365 58.100 0.158 0.000 1.164 56 Y CB 1.159 39.734 38.460 0.192 0.000 1.155 56 Y HN 0.361 nan 8.280 nan 0.000 0.478 57 V N 7.086 126.752 119.914 -0.413 0.000 2.334 57 V HA 0.341 4.570 4.120 0.182 0.000 0.267 57 V C 0.916 176.576 176.094 -0.724 0.000 1.040 57 V CA -0.485 61.546 62.300 -0.447 0.000 0.866 57 V CB 0.476 32.189 31.823 -0.183 0.000 1.019 57 V HN 1.074 nan 8.190 nan 0.000 0.468 58 G N 5.472 113.868 108.800 -0.672 0.000 2.115 58 G HA2 0.059 4.128 3.960 0.182 0.000 0.244 58 G HA3 0.059 4.128 3.960 0.182 0.000 0.244 58 G C -0.117 174.742 174.900 -0.068 0.000 1.105 58 G CA -0.269 44.636 45.100 -0.325 0.000 0.893 58 G HN 0.496 nan 8.290 nan 0.000 0.443 59 L N 2.432 123.735 121.223 0.133 0.000 2.540 59 L HA 0.027 4.476 4.340 0.182 0.000 0.276 59 L C 1.910 178.846 176.870 0.109 0.000 1.212 59 L CA 0.271 55.203 54.840 0.154 0.000 0.893 59 L CB 0.323 42.518 42.059 0.226 0.000 1.138 59 L HN 0.783 nan 8.230 nan 0.000 0.491 60 E N 2.454 122.694 120.200 0.067 0.000 2.130 60 E HA -0.261 4.198 4.350 0.182 0.000 0.196 60 E C 0.679 177.312 176.600 0.055 0.000 0.998 60 E CA 1.713 58.142 56.400 0.048 0.000 0.806 60 E CB -0.119 29.600 29.700 0.032 0.000 0.738 60 E HN 0.775 nan 8.360 nan 0.000 0.459 61 N N 1.001 119.741 118.700 0.067 0.000 2.441 61 N HA -0.047 4.802 4.740 0.182 0.000 0.225 61 N C -0.368 175.189 175.510 0.078 0.000 1.208 61 N CA 0.307 53.394 53.050 0.061 0.000 0.847 61 N CB 0.038 38.559 38.487 0.057 0.000 1.121 61 N HN 0.016 nan 8.380 nan 0.000 0.479 62 T N -4.039 110.572 114.554 0.095 0.000 2.883 62 T HA 0.333 4.792 4.350 0.182 0.000 0.301 62 T C 0.982 175.713 174.700 0.051 0.000 1.158 62 T CA -1.098 61.070 62.100 0.114 0.000 1.007 62 T CB 0.673 69.684 68.868 0.238 0.000 1.186 62 T HN 0.149 nan 8.240 nan 0.000 0.499 63 I N -1.390 119.147 120.570 -0.054 0.000 3.010 63 I HA 0.034 4.313 4.170 0.182 0.000 0.271 63 I C 0.588 176.514 176.117 -0.319 0.000 1.293 63 I CA 0.852 62.017 61.300 -0.225 0.000 1.452 63 I CB -0.659 37.123 38.000 -0.364 0.000 1.082 63 I HN 0.600 nan 8.210 nan 0.000 0.484 64 Y N 1.809 122.177 120.300 0.113 0.000 2.507 64 Y HA 0.566 5.227 4.550 0.184 0.000 0.254 64 Y C 1.678 177.636 175.900 0.096 0.000 1.171 64 Y CA -0.334 57.864 58.100 0.163 0.000 1.238 64 Y CB -0.074 38.543 38.460 0.262 0.000 1.148 64 Y HN 0.156 nan 8.280 nan 0.000 0.525 65 A N 1.051 123.955 122.820 0.141 0.000 2.608 65 A HA -0.135 4.294 4.320 0.182 0.000 0.239 65 A C 0.882 178.477 177.584 0.018 0.000 1.018 65 A CA 0.766 52.844 52.037 0.068 0.000 0.766 65 A CB -0.598 18.424 19.000 0.037 0.000 0.928 65 A HN 0.818 nan 8.150 nan 0.000 0.512 66 N N -0.345 118.339 118.700 -0.027 0.000 2.690 66 N HA -0.199 4.651 4.740 0.182 0.000 0.249 66 N C -0.620 174.817 175.510 -0.121 0.000 1.125 66 N CA 1.908 54.916 53.050 -0.071 0.000 0.794 66 N CB -1.157 37.303 38.487 -0.046 0.000 1.152 66 N HN 0.894 nan 8.380 nan 0.000 0.571 67 E N 0.591 120.702 120.200 -0.148 0.000 2.014 67 E HA 0.297 4.757 4.350 0.182 0.000 0.275 67 E C -0.200 176.013 176.600 -0.645 0.000 0.997 67 E CA -0.590 55.614 56.400 -0.327 0.000 0.804 67 E CB 1.560 31.119 29.700 -0.237 0.000 1.090 67 E HN 0.163 nan 8.360 nan 0.000 0.401 68 V N 5.231 124.857 119.914 -0.480 0.000 2.540 68 V HA -0.003 4.227 4.120 0.182 0.000 0.297 68 V C -1.222 174.573 176.094 -0.497 0.000 1.024 68 V CA 0.498 62.566 62.300 -0.388 0.000 1.105 68 V CB -0.460 31.249 31.823 -0.190 0.000 0.938 68 V HN 0.448 nan 8.190 nan 0.000 0.482 69 Y N 4.900 125.229 120.300 0.047 0.000 2.536 69 Y HA 0.640 5.300 4.550 0.183 0.000 0.347 69 Y C 0.245 176.274 175.900 0.214 0.000 1.000 69 Y CA -1.065 57.126 58.100 0.151 0.000 1.051 69 Y CB 2.069 40.660 38.460 0.219 0.000 1.259 69 Y HN 0.488 nan 8.280 nan 0.000 0.468 70 K N 2.909 123.551 120.400 0.404 0.000 2.259 70 K HA 0.707 5.137 4.320 0.182 0.000 0.252 70 K C -1.376 175.356 176.600 0.220 0.000 0.936 70 K CA -0.663 55.775 56.287 0.253 0.000 0.810 70 K CB 2.207 34.801 32.500 0.156 0.000 1.143 70 K HN 0.546 nan 8.250 nan 0.000 0.427 71 I N 2.742 123.321 120.570 0.015 0.000 2.439 71 I HA 0.243 4.522 4.170 0.182 0.000 0.283 71 I C -0.363 175.595 176.117 -0.266 0.000 1.023 71 I CA -0.782 60.367 61.300 -0.252 0.000 1.100 71 I CB 1.722 39.470 38.000 -0.420 0.000 1.238 71 I HN 0.447 nan 8.210 nan 0.000 0.445 72 K N 7.129 127.290 120.400 -0.398 0.000 2.144 72 K HA 0.686 5.115 4.320 0.182 0.000 0.270 72 K C -1.107 175.099 176.600 -0.657 0.000 1.005 72 K CA -0.381 55.630 56.287 -0.461 0.000 0.932 72 K CB 1.291 33.508 32.500 -0.471 0.000 1.021 72 K HN 0.566 nan 8.250 nan 0.000 0.462 73 I N 5.037 125.299 120.570 -0.512 0.000 2.478 73 I HA 0.296 4.575 4.170 0.182 0.000 0.287 73 I C -0.837 174.872 176.117 -0.679 0.000 1.042 73 I CA -0.898 59.990 61.300 -0.687 0.000 1.067 73 I CB 1.700 39.233 38.000 -0.778 0.000 1.233 73 I HN 0.462 nan 8.210 nan 0.000 0.431 74 I N 6.239 126.417 120.570 -0.654 0.000 2.382 74 I HA 0.329 4.609 4.170 0.182 0.000 0.286 74 I C -0.615 175.149 176.117 -0.589 0.000 1.002 74 I CA -0.467 60.568 61.300 -0.441 0.000 1.135 74 I CB 1.219 39.109 38.000 -0.184 0.000 1.288 74 I HN 0.351 nan 8.210 nan 0.000 0.448 75 F N 8.012 127.706 119.950 -0.426 0.000 2.390 75 F HA 0.355 4.986 4.527 0.173 0.000 0.361 75 F C -1.461 174.203 175.800 -0.227 0.000 1.124 75 F CA -1.699 56.017 58.000 -0.474 0.000 1.149 75 F CB 0.412 38.989 39.000 -0.705 0.000 1.160 75 F HN 0.301 nan 8.300 nan 0.000 0.501 76 P HA -0.027 nan 4.420 nan 0.000 0.280 76 P C 0.272 177.616 177.300 0.073 0.000 1.278 76 P CA -0.112 63.004 63.100 0.027 0.000 0.787 76 P CB 1.085 32.792 31.700 0.012 0.000 1.163 77 D N -0.499 119.929 120.400 0.047 0.000 2.117 77 D HA -0.105 4.644 4.640 0.182 0.000 0.197 77 D C 0.517 176.856 176.300 0.065 0.000 0.987 77 D CA 1.413 55.441 54.000 0.045 0.000 0.829 77 D CB -0.245 40.571 40.800 0.026 0.000 0.961 77 D HN 0.364 nan 8.370 nan 0.000 0.460 78 N N 0.312 119.054 118.700 0.070 0.000 2.671 78 N HA 0.002 4.851 4.740 0.182 0.000 0.303 78 N C -0.552 175.015 175.510 0.096 0.000 1.351 78 N CA -0.212 52.877 53.050 0.065 0.000 0.991 78 N CB 0.035 38.543 38.487 0.035 0.000 1.307 78 N HN 0.240 nan 8.380 nan 0.000 0.512 79 Y N 2.595 122.914 120.300 0.031 0.000 2.309 79 Y HA 0.296 4.959 4.550 0.189 0.000 0.327 79 Y C -1.513 174.422 175.900 0.059 0.000 1.172 79 Y CA -1.786 56.354 58.100 0.067 0.000 1.280 79 Y CB 1.119 39.648 38.460 0.114 0.000 1.234 79 Y HN 0.086 nan 8.280 nan 0.000 0.512 80 P HA 0.064 nan 4.420 nan 0.000 0.256 80 P C 0.636 177.838 177.300 -0.164 0.000 1.384 80 P CA 0.530 63.067 63.100 -0.940 0.000 0.879 80 P CB 0.223 31.366 31.700 -0.929 0.000 1.403 81 L N -0.590 120.595 121.223 -0.063 0.000 2.072 81 L HA 0.021 4.470 4.340 0.182 0.000 0.205 81 L C 1.293 178.239 176.870 0.126 0.000 1.079 81 L CA 1.166 56.027 54.840 0.035 0.000 0.752 81 L CB -0.399 41.665 42.059 0.007 0.000 0.906 81 L HN -0.057 nan 8.230 nan 0.000 0.436 82 K N 1.359 121.809 120.400 0.084 0.000 2.183 82 K HA 0.279 4.708 4.320 0.182 0.000 0.274 82 K C -2.229 174.340 176.600 -0.052 0.000 1.009 82 K CA -2.007 54.303 56.287 0.039 0.000 0.888 82 K CB 1.214 33.726 32.500 0.020 0.000 1.078 82 K HN -0.127 nan 8.250 nan 0.000 0.459 83 P HA 0.026 nan 4.420 nan 0.000 0.270 83 P C -2.599 174.447 177.300 -0.424 0.000 1.227 83 P CA -1.001 61.461 63.100 -1.063 0.000 0.788 83 P CB -0.269 30.615 31.700 -1.360 0.000 0.926 84 P HA 0.258 nan 4.420 nan 0.000 0.278 84 P C -0.362 176.675 177.300 -0.438 0.000 1.238 84 P CA -0.290 62.508 63.100 -0.502 0.000 0.794 84 P CB 0.466 31.665 31.700 -0.834 0.000 0.955 85 I N 2.861 123.199 120.570 -0.387 0.000 2.363 85 I HA 0.090 4.369 4.170 0.182 0.000 0.292 85 I C 0.233 176.175 176.117 -0.290 0.000 1.075 85 I CA 0.075 61.251 61.300 -0.206 0.000 1.333 85 I CB 0.337 38.302 38.000 -0.058 0.000 1.415 85 I HN 0.052 nan 8.210 nan 0.000 0.502 86 V N 8.575 128.351 119.914 -0.229 0.000 2.604 86 V HA 0.668 4.897 4.120 0.182 0.000 0.305 86 V C -0.801 175.194 176.094 -0.165 0.000 1.043 86 V CA -0.654 61.428 62.300 -0.365 0.000 0.888 86 V CB 1.470 33.083 31.823 -0.351 0.000 0.995 86 V HN 0.638 nan 8.190 nan 0.000 0.429 87 Y N 1.991 122.157 120.300 -0.224 0.000 2.702 87 Y HA 0.711 5.368 4.550 0.177 0.000 0.336 87 Y C -1.407 174.395 175.900 -0.164 0.000 1.203 87 Y CA -1.901 56.108 58.100 -0.152 0.000 1.072 87 Y CB 0.533 38.972 38.460 -0.034 0.000 1.327 87 Y HN 0.379 nan 8.280 nan 0.000 0.456 88 F N 2.262 122.314 119.950 0.170 0.000 2.418 88 F HA 0.533 5.172 4.527 0.186 0.000 0.341 88 F C 0.445 176.370 175.800 0.208 0.000 1.120 88 F CA -0.185 57.883 58.000 0.113 0.000 1.232 88 F CB 0.620 39.654 39.000 0.058 0.000 1.175 88 F HN 0.371 nan 8.300 nan 0.000 0.569 89 L N 0.709 122.146 121.223 0.357 0.000 2.440 89 L HA 0.302 4.751 4.340 0.182 0.000 0.262 89 L C -0.111 176.898 176.870 0.231 0.000 1.072 89 L CA -1.446 53.555 54.840 0.269 0.000 0.798 89 L CB 0.620 42.788 42.059 0.182 0.000 1.307 89 L HN 0.466 nan 8.230 nan 0.000 0.475 90 Q N 1.892 121.794 119.800 0.169 0.000 3.752 90 Q HA -0.212 4.238 4.340 0.182 0.000 0.392 90 Q C -0.524 175.558 176.000 0.137 0.000 1.028 90 Q CA 0.796 56.676 55.803 0.129 0.000 1.306 90 Q CB -0.326 28.470 28.738 0.097 0.000 1.018 90 Q HN 0.451 nan 8.270 nan 0.000 0.460 91 K N 2.324 122.802 120.400 0.130 0.000 3.204 91 K HA -0.067 4.363 4.320 0.182 0.000 0.263 91 K C -2.685 174.022 176.600 0.178 0.000 1.214 91 K CA 0.650 57.019 56.287 0.136 0.000 0.793 91 K CB -1.395 31.179 32.500 0.123 0.000 1.372 91 K HN 0.605 nan 8.250 nan 0.000 0.496 92 P HA 0.125 nan 4.420 nan 0.000 0.270 92 P C -2.536 174.624 177.300 -0.234 0.000 1.227 92 P CA -0.775 62.262 63.100 -0.106 0.000 0.788 92 P CB 0.215 31.869 31.700 -0.077 0.000 0.926 93 P HA 0.247 nan 4.420 nan 0.000 0.290 93 P C -0.944 176.187 177.300 -0.282 0.000 1.276 93 P CA -0.485 62.193 63.100 -0.703 0.000 0.808 93 P CB 0.767 31.479 31.700 -1.646 0.000 0.966 94 K N 2.923 123.326 120.400 0.004 0.000 2.294 94 K HA 0.123 4.552 4.320 0.182 0.000 0.288 94 K C 0.326 176.994 176.600 0.114 0.000 1.072 94 K CA 0.276 56.581 56.287 0.031 0.000 0.960 94 K CB -0.464 32.062 32.500 0.044 0.000 1.043 94 K HN 0.493 nan 8.250 nan 0.000 0.455 95 H N 1.267 120.288 119.070 -0.082 0.000 2.895 95 H HA 0.148 4.814 4.556 0.183 0.000 0.373 95 H C 0.467 175.704 175.328 -0.151 0.000 1.174 95 H CA -0.448 55.569 56.048 -0.053 0.000 1.144 95 H CB 1.652 31.366 29.762 -0.079 0.000 1.793 95 H HN 0.453 nan 8.280 nan 0.000 0.551 96 T N 1.633 115.717 114.554 -0.783 0.000 2.624 96 T HA -0.222 4.237 4.350 0.182 0.000 0.266 96 T C 1.188 175.660 174.700 -0.380 0.000 1.050 96 T CA 1.842 63.586 62.100 -0.594 0.000 1.163 96 T CB -0.302 68.073 68.868 -0.822 0.000 0.861 96 T HN 0.596 nan 8.240 nan 0.000 0.443 97 H N -0.156 118.981 119.070 0.111 0.000 2.539 97 H HA 0.390 5.059 4.556 0.188 0.000 0.269 97 H C 0.232 175.369 175.328 -0.317 0.000 0.980 97 H CA -0.030 55.992 56.048 -0.044 0.000 1.152 97 H CB -0.159 29.661 29.762 0.097 0.000 1.407 97 H HN 0.213 nan 8.280 nan 0.000 0.564 98 V N 1.479 121.265 119.914 -0.213 0.000 2.483 98 V HA 0.203 4.432 4.120 0.182 0.000 0.295 98 V C -0.400 175.396 176.094 -0.495 0.000 1.035 98 V CA -0.834 61.282 62.300 -0.306 0.000 0.896 98 V CB 1.404 33.110 31.823 -0.195 0.000 0.986 98 V HN 0.027 nan 8.190 nan 0.000 0.447 99 Y N 1.046 121.391 120.300 0.075 0.000 2.534 99 Y HA 0.340 4.997 4.550 0.178 0.000 0.329 99 Y C 1.787 177.708 175.900 0.034 0.000 1.154 99 Y CA -0.656 57.473 58.100 0.047 0.000 1.192 99 Y CB 1.379 39.866 38.460 0.046 0.000 1.275 99 Y HN 0.599 nan 8.280 nan 0.000 0.491 100 S N 0.291 116.110 115.700 0.198 0.000 2.380 100 S HA -0.296 4.284 4.470 0.182 0.000 0.229 100 S C 1.452 176.113 174.600 0.101 0.000 1.043 100 S CA 2.032 60.299 58.200 0.111 0.000 1.038 100 S CB -0.744 62.510 63.200 0.088 0.000 0.872 100 S HN 0.881 nan 8.310 nan 0.000 0.456 101 N N 0.608 119.374 118.700 0.109 0.000 2.512 101 N HA 0.134 4.983 4.740 0.182 0.000 0.183 101 N C 1.244 176.813 175.510 0.099 0.000 1.073 101 N CA 0.639 53.730 53.050 0.068 0.000 0.911 101 N CB -0.049 38.448 38.487 0.016 0.000 0.964 101 N HN 0.501 nan 8.380 nan 0.000 0.447 102 G N 0.337 109.236 108.800 0.166 0.000 2.201 102 G HA2 -0.221 3.848 3.960 0.182 0.000 0.212 102 G HA3 -0.221 3.848 3.960 0.182 0.000 0.212 102 G C -0.536 174.553 174.900 0.315 0.000 0.994 102 G CA -0.043 45.212 45.100 0.259 0.000 0.644 102 G HN 0.365 nan 8.290 nan 0.000 0.508 103 D N 0.395 120.943 120.400 0.245 0.000 2.443 103 D HA 0.414 5.163 4.640 0.182 0.000 0.234 103 D C 0.895 177.381 176.300 0.310 0.000 1.172 103 D CA 0.655 54.812 54.000 0.262 0.000 0.878 103 D CB 0.588 41.538 40.800 0.250 0.000 1.204 103 D HN 0.412 nan 8.370 nan 0.000 0.453 104 I N 0.979 121.693 120.570 0.241 0.000 2.418 104 I HA 0.146 4.425 4.170 0.182 0.000 0.287 104 I C -0.344 175.866 176.117 0.154 0.000 1.008 104 I CA -0.856 60.549 61.300 0.175 0.000 1.104 104 I CB 1.885 39.950 38.000 0.108 0.000 1.264 104 I HN 0.264 nan 8.210 nan 0.000 0.438 105 C N 8.253 127.646 119.300 0.156 0.000 2.252 105 C HA 0.630 5.200 4.460 0.182 0.000 0.342 105 C C -0.459 174.510 174.990 -0.035 0.000 1.110 105 C CA -0.181 58.925 59.018 0.145 0.000 1.581 105 C CB -1.184 26.722 27.740 0.275 0.000 2.087 105 C HN 0.606 nan 8.230 nan 0.000 0.500 106 L N 5.573 126.779 121.223 -0.029 0.000 2.476 106 L HA 0.383 4.832 4.340 0.182 0.000 0.269 106 L C 1.277 178.126 176.870 -0.035 0.000 0.965 106 L CA 0.361 55.155 54.840 -0.076 0.000 0.845 106 L CB 1.944 43.965 42.059 -0.063 0.000 1.259 106 L HN 0.749 nan 8.230 nan 0.000 0.403 107 S N 2.521 118.197 115.700 -0.040 0.000 2.374 107 S HA -0.182 4.397 4.470 0.182 0.000 0.227 107 S C 1.573 176.187 174.600 0.025 0.000 1.037 107 S CA 1.683 59.880 58.200 -0.005 0.000 1.024 107 S CB -0.649 62.545 63.200 -0.010 0.000 0.861 107 S HN 0.475 nan 8.310 nan 0.000 0.456 108 V N 2.243 122.171 119.914 0.024 0.000 2.380 108 V HA -0.128 4.102 4.120 0.182 0.000 0.251 108 V C 2.358 178.522 176.094 0.116 0.000 1.063 108 V CA 1.751 64.093 62.300 0.070 0.000 1.055 108 V CB -1.020 30.831 31.823 0.047 0.000 0.657 108 V HN 0.513 nan 8.190 nan 0.000 0.455 109 L N -0.581 120.663 121.223 0.035 0.000 2.599 109 L HA 0.236 4.685 4.340 0.182 0.000 0.230 109 L C 1.643 178.488 176.870 -0.042 0.000 1.141 109 L CA 0.826 55.649 54.840 -0.028 0.000 0.877 109 L CB -0.358 41.667 42.059 -0.057 0.000 1.009 109 L HN 0.486 nan 8.230 nan 0.000 0.447 110 G N -1.020 107.796 108.800 0.026 0.000 2.607 110 G HA2 -0.039 4.030 3.960 0.182 0.000 0.162 110 G HA3 -0.039 4.030 3.960 0.182 0.000 0.162 110 G C 0.127 175.067 174.900 0.068 0.000 1.583 110 G CA -0.064 45.051 45.100 0.024 0.000 0.779 110 G HN 0.066 nan 8.290 nan 0.000 0.747 111 D N 0.921 121.349 120.400 0.048 0.000 2.371 111 D HA 0.130 4.879 4.640 0.182 0.000 0.221 111 D C 0.663 176.993 176.300 0.050 0.000 0.986 111 D CA 0.622 54.649 54.000 0.045 0.000 0.899 111 D CB 0.457 41.273 40.800 0.027 0.000 0.902 111 D HN 0.138 nan 8.370 nan 0.000 0.530 112 D N -1.399 119.040 120.400 0.066 0.000 2.500 112 D HA -0.012 4.737 4.640 0.182 0.000 0.217 112 D C -0.217 176.122 176.300 0.064 0.000 1.159 112 D CA -0.338 53.690 54.000 0.047 0.000 0.828 112 D CB 0.352 41.169 40.800 0.027 0.000 1.039 112 D HN 0.218 nan 8.370 nan 0.000 0.512 113 Y N 3.171 123.464 120.300 -0.013 0.000 2.397 113 Y HA 0.200 4.738 4.550 -0.020 0.000 0.335 113 Y C 0.100 175.992 175.900 -0.014 0.000 1.213 113 Y CA -0.200 57.893 58.100 -0.011 0.000 1.391 113 Y CB 0.444 38.899 38.460 -0.009 0.000 1.293 113 Y HN -0.084 nan 8.280 nan 0.000 0.557 114 N N 5.170 123.286 118.700 -0.973 0.000 2.308 114 N HA 0.254 5.103 4.740 0.182 0.000 0.283 114 N C -2.869 172.029 175.510 -1.020 0.000 1.105 114 N CA -1.946 50.669 53.050 -0.724 0.000 0.840 114 N CB 2.111 40.402 38.487 -0.327 0.000 1.633 114 N HN 0.274 nan 8.380 nan 0.000 0.476 115 P HA -0.279 nan 4.420 nan 0.000 0.222 115 P C 1.430 178.572 177.300 -0.263 0.000 1.154 115 P CA 2.351 65.249 63.100 -0.336 0.000 0.874 115 P CB 0.119 31.711 31.700 -0.180 0.000 0.787 116 S N -2.559 112.998 115.700 -0.239 0.000 2.522 116 S HA -0.020 4.559 4.470 0.182 0.000 0.227 116 S C 0.801 175.350 174.600 -0.085 0.000 0.986 116 S CA 0.076 58.200 58.200 -0.127 0.000 0.929 116 S CB -0.980 62.160 63.200 -0.099 0.000 0.769 116 S HN -0.114 nan 8.310 nan 0.000 0.529 117 L N 3.618 124.754 121.223 -0.145 0.000 2.485 117 L HA 0.261 4.710 4.340 0.182 0.000 0.275 117 L C 0.822 177.760 176.870 0.114 0.000 1.207 117 L CA 0.142 54.974 54.840 -0.013 0.000 0.855 117 L CB 0.432 42.497 42.059 0.010 0.000 1.114 117 L HN 0.475 nan 8.230 nan 0.000 0.485 118 S N 3.414 119.188 115.700 0.122 0.000 2.508 118 S HA 0.383 4.963 4.470 0.182 0.000 0.284 118 S C 1.364 176.094 174.600 0.217 0.000 1.192 118 S CA -0.853 57.453 58.200 0.177 0.000 1.070 118 S CB 0.890 64.171 63.200 0.134 0.000 1.004 118 S HN 0.373 nan 8.310 nan 0.000 0.493 119 I N 3.199 123.944 120.570 0.291 0.000 2.163 119 I HA -0.186 4.094 4.170 0.182 0.000 0.243 119 I C 2.925 179.255 176.117 0.355 0.000 1.085 119 I CA 2.008 63.479 61.300 0.284 0.000 1.347 119 I CB -2.284 35.907 38.000 0.319 0.000 1.044 119 I HN 0.955 nan 8.210 nan 0.000 0.408 120 S N 1.003 116.966 115.700 0.439 0.000 2.387 120 S HA -0.142 4.437 4.470 0.182 0.000 0.230 120 S C 2.189 176.855 174.600 0.109 0.000 1.035 120 S CA 1.326 59.678 58.200 0.253 0.000 1.014 120 S CB -1.350 61.845 63.200 -0.009 0.000 0.836 120 S HN 0.470 nan 8.310 nan 0.000 0.466 121 G N 1.796 110.658 108.800 0.104 0.000 2.394 121 G HA2 0.055 4.124 3.960 0.182 0.000 0.215 121 G HA3 0.055 4.124 3.960 0.182 0.000 0.215 121 G C 1.466 176.392 174.900 0.045 0.000 1.165 121 G CA 0.732 45.864 45.100 0.053 0.000 0.784 121 G HN 0.493 nan 8.290 nan 0.000 0.535 122 L N 0.536 121.802 121.223 0.072 0.000 1.989 122 L HA -0.120 4.329 4.340 0.182 0.000 0.211 122 L C 2.827 179.690 176.870 -0.013 0.000 1.071 122 L CA 0.750 55.609 54.840 0.032 0.000 0.749 122 L CB -0.478 41.598 42.059 0.028 0.000 0.890 122 L HN 0.113 nan 8.230 nan 0.000 0.431 123 I N -0.285 120.299 120.570 0.023 0.000 2.286 123 I HA -0.269 4.010 4.170 0.182 0.000 0.248 123 I C 2.525 178.601 176.117 -0.068 0.000 1.115 123 I CA 1.419 62.711 61.300 -0.014 0.000 1.392 123 I CB -1.029 37.057 38.000 0.144 0.000 1.065 123 I HN 0.275 nan 8.210 nan 0.000 0.418 124 L N 0.581 121.779 121.223 -0.042 0.000 2.141 124 L HA -0.115 4.334 4.340 0.182 0.000 0.209 124 L C 2.563 179.383 176.870 -0.082 0.000 1.094 124 L CA 1.600 56.394 54.840 -0.078 0.000 0.763 124 L CB -0.555 41.471 42.059 -0.055 0.000 0.908 124 L HN 0.052 nan 8.230 nan 0.000 0.437 125 S N -0.118 115.547 115.700 -0.057 0.000 2.356 125 S HA -0.147 4.433 4.470 0.182 0.000 0.223 125 S C 1.968 176.518 174.600 -0.083 0.000 1.032 125 S CA 1.800 59.968 58.200 -0.053 0.000 1.005 125 S CB -0.467 62.713 63.200 -0.034 0.000 0.867 125 S HN 0.491 nan 8.310 nan 0.000 0.449 126 I N 1.738 122.241 120.570 -0.112 0.000 2.208 126 I HA -0.189 4.090 4.170 0.182 0.000 0.245 126 I C 1.954 177.961 176.117 -0.185 0.000 1.097 126 I CA 0.976 62.190 61.300 -0.143 0.000 1.363 126 I CB -0.481 37.405 38.000 -0.191 0.000 1.051 126 I HN 0.267 nan 8.210 nan 0.000 0.413 127 I N 0.831 121.251 120.570 -0.250 0.000 2.286 127 I HA -0.246 4.033 4.170 0.182 0.000 0.248 127 I C 2.802 178.815 176.117 -0.174 0.000 1.115 127 I CA 1.950 63.031 61.300 -0.365 0.000 1.392 127 I CB -1.354 36.385 38.000 -0.436 0.000 1.065 127 I HN 0.357 nan 8.210 nan 0.000 0.418 128 S N 0.511 116.151 115.700 -0.100 0.000 2.436 128 S HA -0.136 4.443 4.470 0.182 0.000 0.228 128 S C 2.053 176.648 174.600 -0.009 0.000 1.014 128 S CA 0.521 58.703 58.200 -0.029 0.000 0.950 128 S CB -0.504 62.688 63.200 -0.014 0.000 0.784 128 S HN 0.451 nan 8.310 nan 0.000 0.504 129 M N 1.115 120.683 119.600 -0.053 0.000 2.159 129 M HA 0.039 4.629 4.480 0.182 0.000 0.263 129 M C 1.869 178.106 176.300 -0.105 0.000 1.063 129 M CA 1.449 56.721 55.300 -0.046 0.000 1.110 129 M CB -0.343 32.195 32.600 -0.103 0.000 1.374 129 M HN 0.362 nan 8.290 nan 0.000 0.411 130 L N -0.130 120.979 121.223 -0.190 0.000 2.141 130 L HA -0.085 4.364 4.340 0.182 0.000 0.209 130 L C 0.779 177.783 176.870 0.224 0.000 1.094 130 L CA 0.290 55.030 54.840 -0.168 0.000 0.763 130 L CB -0.398 41.470 42.059 -0.318 0.000 0.908 130 L HN 0.156 nan 8.230 nan 0.000 0.437 131 S N 0.702 116.501 115.700 0.164 0.000 2.416 131 S HA 0.576 5.155 4.470 0.182 0.000 0.302 131 S C 0.230 174.937 174.600 0.179 0.000 1.120 131 S CA 0.245 58.567 58.200 0.203 0.000 1.067 131 S CB 0.226 63.511 63.200 0.141 0.000 1.057 131 S HN 0.461 nan 8.310 nan 0.000 0.518 132 S N 1.574 117.397 115.700 0.206 0.000 2.751 132 S HA 0.659 5.238 4.470 0.182 0.000 0.289 132 S C -0.022 174.653 174.600 0.125 0.000 0.965 132 S CA -0.349 57.944 58.200 0.155 0.000 0.855 132 S CB -0.449 62.855 63.200 0.174 0.000 1.068 132 S HN 1.764 nan 8.310 nan 0.000 0.462 133 A N 0.943 123.797 122.820 0.056 0.000 6.287 133 A HA 0.233 4.662 4.320 0.182 0.000 0.311 133 A C 0.513 178.084 177.584 -0.022 0.000 1.942 133 A CA 1.892 53.931 52.037 0.003 0.000 0.855 133 A CB -1.190 17.789 19.000 -0.036 0.000 1.191 133 A HN 2.466 nan 8.150 nan 0.000 0.418 134 K N 0.211 120.575 120.400 -0.060 0.000 2.380 134 K HA 0.775 5.204 4.320 0.182 0.000 0.243 134 K C 0.592 177.121 176.600 -0.118 0.000 1.071 134 K CA 1.290 57.523 56.287 -0.090 0.000 0.942 134 K CB -0.531 31.925 32.500 -0.073 0.000 1.324 134 K HN 2.846 nan 8.250 nan 0.000 0.517 135 E N 0.000 120.124 120.200 -0.127 0.000 2.725 135 E HA 0.000 4.459 4.350 0.182 0.000 0.291 135 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 135 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440