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 2amu_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKLSDFIKT EDFKKEKHVP VIEAPEKVKK DEKVQIVVTV GKEIPHPNTT DATA SEQUENCE EHHIRWIKVF FQPDGDPYVY EVGRYEFNAH GESVQGPNIG AVYTEPTVTT DATA SEQUENCE VVKLNRSGTI IALSYCNIHG LWESSQKITV EE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.349 175.328 0.035 0.000 0.993 0 H CA 0.000 56.059 56.048 0.018 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 1 M N 2.938 122.560 119.600 0.038 0.000 2.103 1 M HA 0.398 4.877 4.480 -0.003 0.000 0.350 1 M C -1.212 175.129 176.300 0.068 0.000 1.100 1 M CA -0.346 54.992 55.300 0.063 0.000 1.042 1 M CB 0.275 32.923 32.600 0.081 0.000 1.368 1 M HN 0.383 nan 8.290 nan 0.000 0.404 2 K N 3.294 123.753 120.400 0.099 0.000 2.207 2 K HA 0.254 4.572 4.320 -0.003 0.000 0.255 2 K C 0.420 177.111 176.600 0.152 0.000 0.941 2 K CA -0.686 55.652 56.287 0.085 0.000 0.825 2 K CB 2.532 35.059 32.500 0.045 0.000 1.119 2 K HN 0.560 nan 8.250 nan 0.000 0.430 3 L N 2.806 124.092 121.223 0.106 0.000 2.127 3 L HA -0.233 4.105 4.340 -0.003 0.000 0.211 3 L C 2.340 179.298 176.870 0.146 0.000 1.089 3 L CA 2.042 56.960 54.840 0.129 0.000 0.757 3 L CB -0.599 41.500 42.059 0.066 0.000 0.899 3 L HN 0.861 nan 8.230 nan 0.000 0.434 4 S N -1.343 114.399 115.700 0.071 0.000 2.383 4 S HA -0.222 4.246 4.470 -0.003 0.000 0.229 4 S C 1.685 176.268 174.600 -0.029 0.000 1.030 4 S CA 1.321 59.531 58.200 0.017 0.000 1.002 4 S CB -0.768 62.427 63.200 -0.009 0.000 0.829 4 S HN 0.532 nan 8.310 nan 0.000 0.467 5 D N 0.750 121.129 120.400 -0.036 0.000 2.311 5 D HA -0.042 4.596 4.640 -0.003 0.000 0.212 5 D C 0.381 176.333 176.300 -0.579 0.000 0.972 5 D CA 0.939 54.775 54.000 -0.274 0.000 0.887 5 D CB -0.308 40.318 40.800 -0.290 0.000 0.915 5 D HN 0.607 nan 8.370 nan 0.000 0.497 6 F N -0.234 119.670 119.950 -0.077 0.000 2.764 6 F HA 0.337 4.863 4.527 -0.003 0.000 0.310 6 F C 0.389 176.100 175.800 -0.149 0.000 1.124 6 F CA -0.438 57.498 58.000 -0.108 0.000 1.252 6 F CB 0.557 39.517 39.000 -0.067 0.000 1.010 6 F HN -0.264 nan 8.300 nan 0.000 0.518 7 I N 1.508 122.054 120.570 -0.040 0.000 2.330 7 I HA 0.259 4.427 4.170 -0.003 0.000 0.289 7 I C -0.261 175.736 176.117 -0.200 0.000 1.001 7 I CA -0.586 60.656 61.300 -0.097 0.000 1.193 7 I CB 1.158 39.157 38.000 -0.001 0.000 1.345 7 I HN -0.041 nan 8.210 nan 0.000 0.461 8 K N 3.875 124.030 120.400 -0.408 0.000 2.110 8 K HA 0.577 4.895 4.320 -0.003 0.000 0.263 8 K C -0.280 176.263 176.600 -0.095 0.000 0.975 8 K CA -0.540 55.483 56.287 -0.440 0.000 0.895 8 K CB 2.083 33.933 32.500 -1.083 0.000 1.060 8 K HN 0.429 nan 8.250 nan 0.000 0.448 9 T N 1.271 115.851 114.554 0.043 0.000 2.893 9 T HA 0.365 4.714 4.350 -0.003 0.000 0.291 9 T C -1.315 173.528 174.700 0.238 0.000 1.028 9 T CA -0.560 61.660 62.100 0.200 0.000 0.995 9 T CB 1.146 70.096 68.868 0.138 0.000 1.051 9 T HN 0.464 nan 8.240 nan 0.000 0.470 10 E N 1.206 121.578 120.200 0.286 0.000 2.454 10 E HA 0.233 4.581 4.350 -0.003 0.000 0.279 10 E C -1.743 174.960 176.600 0.172 0.000 1.029 10 E CA -0.640 55.890 56.400 0.217 0.000 0.831 10 E CB 1.866 31.726 29.700 0.267 0.000 1.405 10 E HN 0.693 nan 8.360 nan 0.000 0.463 11 D N 1.119 121.573 120.400 0.090 0.000 2.339 11 D HA 0.032 4.671 4.640 -0.003 0.000 0.256 11 D C 1.215 177.500 176.300 -0.026 0.000 1.214 11 D CA -0.156 53.848 54.000 0.007 0.000 0.877 11 D CB 0.069 40.818 40.800 -0.085 0.000 1.111 11 D HN 0.398 nan 8.370 nan 0.000 0.478 12 F N 3.369 123.336 119.950 0.029 0.000 2.373 12 F HA -0.040 4.486 4.527 -0.001 0.000 0.300 12 F C 1.613 177.401 175.800 -0.019 0.000 1.080 12 F CA 0.629 58.627 58.000 -0.003 0.000 1.417 12 F CB -0.397 38.604 39.000 0.002 0.000 1.070 12 F HN 0.228 nan 8.300 nan 0.000 0.546 13 K N 0.674 120.594 120.400 -0.799 0.000 2.211 13 K HA -0.142 4.176 4.320 -0.003 0.000 0.203 13 K C 2.045 178.516 176.600 -0.216 0.000 1.050 13 K CA 1.515 57.495 56.287 -0.511 0.000 0.945 13 K CB -0.150 32.035 32.500 -0.525 0.000 0.732 13 K HN 0.391 nan 8.250 nan 0.000 0.451 14 K N 0.596 120.901 120.400 -0.158 0.000 2.287 14 K HA -0.017 4.302 4.320 -0.003 0.000 0.199 14 K C -0.056 176.510 176.600 -0.057 0.000 1.061 14 K CA 0.364 56.602 56.287 -0.082 0.000 0.976 14 K CB 0.640 33.107 32.500 -0.055 0.000 0.898 14 K HN -0.163 nan 8.250 nan 0.000 0.492 15 E N 1.088 121.260 120.200 -0.047 0.000 2.145 15 E HA 0.060 4.409 4.350 -0.003 0.000 0.262 15 E C 0.092 176.618 176.600 -0.122 0.000 0.883 15 E CA -0.386 55.971 56.400 -0.073 0.000 0.748 15 E CB 1.252 30.933 29.700 -0.031 0.000 1.140 15 E HN 0.204 nan 8.360 nan 0.000 0.417 16 K N 3.035 123.321 120.400 -0.191 0.000 2.211 16 K HA -0.215 4.103 4.320 -0.003 0.000 0.204 16 K C 0.626 177.015 176.600 -0.351 0.000 1.047 16 K CA 1.589 57.734 56.287 -0.237 0.000 0.935 16 K CB -0.206 32.125 32.500 -0.282 0.000 0.728 16 K HN 0.535 nan 8.250 nan 0.000 0.452 17 H N 0.552 119.319 119.070 -0.506 0.000 2.529 17 H HA 0.116 4.670 4.556 -0.003 0.000 0.277 17 H C -0.007 174.966 175.328 -0.591 0.000 0.999 17 H CA 0.146 55.695 56.048 -0.831 0.000 1.256 17 H CB 0.341 28.937 29.762 -1.944 0.000 1.402 17 H HN -0.090 nan 8.280 nan 0.000 0.566 18 V N 4.635 124.430 119.914 -0.199 0.000 2.529 18 V HA 0.032 4.150 4.120 -0.003 0.000 0.292 18 V C -1.921 174.219 176.094 0.076 0.000 1.028 18 V CA -1.452 60.902 62.300 0.090 0.000 1.074 18 V CB 0.607 32.551 31.823 0.202 0.000 0.958 18 V HN 0.145 nan 8.190 nan 0.000 0.481 19 P HA 0.186 nan 4.420 nan 0.000 0.276 19 P C -0.713 176.599 177.300 0.021 0.000 1.235 19 P CA -0.040 63.109 63.100 0.082 0.000 0.772 19 P CB 1.088 32.885 31.700 0.161 0.000 0.871 20 V N 5.812 125.674 119.914 -0.087 0.000 2.347 20 V HA 0.283 4.402 4.120 -0.003 0.000 0.280 20 V C 0.759 176.768 176.094 -0.142 0.000 1.021 20 V CA -0.653 61.502 62.300 -0.242 0.000 0.847 20 V CB 0.943 32.440 31.823 -0.545 0.000 0.990 20 V HN 0.396 nan 8.190 nan 0.000 0.444 21 I N 4.562 125.077 120.570 -0.091 0.000 2.395 21 I HA 0.337 4.505 4.170 -0.003 0.000 0.289 21 I C 0.308 176.387 176.117 -0.064 0.000 1.023 21 I CA -0.002 61.278 61.300 -0.034 0.000 1.350 21 I CB 0.786 38.803 38.000 0.028 0.000 1.409 21 I HN 0.626 nan 8.210 nan 0.000 0.507 22 E N 5.916 126.086 120.200 -0.049 0.000 2.182 22 E HA 0.722 5.070 4.350 -0.003 0.000 0.258 22 E C -1.022 175.568 176.600 -0.016 0.000 0.879 22 E CA -0.563 55.813 56.400 -0.041 0.000 0.754 22 E CB 2.007 31.675 29.700 -0.054 0.000 1.162 22 E HN 0.721 nan 8.360 nan 0.000 0.419 23 A N 3.774 126.594 122.820 0.000 0.000 2.594 23 A HA 0.676 4.995 4.320 -0.003 0.000 0.295 23 A C -2.755 174.839 177.584 0.017 0.000 1.071 23 A CA -1.453 50.590 52.037 0.011 0.000 0.685 23 A CB 0.992 20.010 19.000 0.030 0.000 1.285 23 A HN 0.351 nan 8.150 nan 0.000 0.405 24 P HA 0.239 nan 4.420 nan 0.000 0.272 24 P C 0.502 177.820 177.300 0.031 0.000 1.223 24 P CA -0.104 63.007 63.100 0.018 0.000 0.784 24 P CB 0.784 32.491 31.700 0.012 0.000 0.923 25 E N 0.795 121.014 120.200 0.032 0.000 2.152 25 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 25 E C 0.267 176.893 176.600 0.044 0.000 0.983 25 E CA 0.939 57.363 56.400 0.040 0.000 0.818 25 E CB 0.211 29.932 29.700 0.035 0.000 0.758 25 E HN 0.281 nan 8.360 nan 0.000 0.467 26 K N 0.047 120.468 120.400 0.034 0.000 2.501 26 K HA 0.318 4.637 4.320 -0.003 0.000 0.252 26 K C -1.280 175.334 176.600 0.023 0.000 0.934 26 K CA -0.708 55.599 56.287 0.033 0.000 0.797 26 K CB 2.119 34.636 32.500 0.029 0.000 1.270 26 K HN -0.008 nan 8.250 nan 0.000 0.431 27 V N -1.544 118.382 119.914 0.021 0.000 3.141 27 V HA 0.636 4.755 4.120 -0.003 0.000 0.312 27 V C -0.875 175.223 176.094 0.007 0.000 1.157 27 V CA -1.029 61.276 62.300 0.009 0.000 1.041 27 V CB 1.641 33.463 31.823 -0.002 0.000 1.071 27 V HN 0.459 nan 8.190 nan 0.000 0.441 28 K N 0.891 121.291 120.400 0.000 0.000 2.144 28 K HA 0.410 4.729 4.320 -0.003 0.000 0.270 28 K C -0.019 176.577 176.600 -0.007 0.000 1.005 28 K CA -0.657 55.629 56.287 -0.001 0.000 0.932 28 K CB 1.419 33.918 32.500 -0.002 0.000 1.021 28 K HN 1.006 nan 8.250 nan 0.000 0.462 29 K N 1.694 122.091 120.400 -0.004 0.000 2.491 29 K HA -0.137 4.182 4.320 -0.003 0.000 0.279 29 K C -0.486 176.104 176.600 -0.017 0.000 1.026 29 K CA 0.835 57.117 56.287 -0.009 0.000 1.070 29 K CB 0.012 32.511 32.500 -0.001 0.000 0.887 29 K HN 0.714 nan 8.250 nan 0.000 0.481 30 D N 0.760 121.143 120.400 -0.029 0.000 2.978 30 D HA -0.208 4.430 4.640 -0.003 0.000 0.205 30 D C -0.314 175.968 176.300 -0.029 0.000 1.093 30 D CA 1.703 55.684 54.000 -0.032 0.000 1.006 30 D CB -0.878 39.908 40.800 -0.023 0.000 1.116 30 D HN 0.879 nan 8.370 nan 0.000 0.419 31 E N 0.986 121.170 120.200 -0.027 0.000 2.373 31 E HA 0.348 4.697 4.350 -0.003 0.000 0.263 31 E C -0.202 176.379 176.600 -0.031 0.000 1.073 31 E CA -0.501 55.884 56.400 -0.024 0.000 0.894 31 E CB 0.926 30.616 29.700 -0.017 0.000 1.008 31 E HN -0.022 nan 8.360 nan 0.000 0.420 32 K N 1.835 122.219 120.400 -0.027 0.000 2.383 32 K HA 0.168 4.486 4.320 -0.003 0.000 0.286 32 K C -0.902 175.681 176.600 -0.029 0.000 1.051 32 K CA -0.393 55.877 56.287 -0.029 0.000 0.974 32 K CB 0.980 33.466 32.500 -0.023 0.000 0.968 32 K HN 0.307 nan 8.250 nan 0.000 0.475 33 V N 4.054 123.946 119.914 -0.037 0.000 2.398 33 V HA 0.119 4.237 4.120 -0.003 0.000 0.286 33 V C -0.000 176.074 176.094 -0.032 0.000 1.026 33 V CA -0.886 61.394 62.300 -0.033 0.000 0.868 33 V CB 1.343 33.141 31.823 -0.043 0.000 0.982 33 V HN 0.692 nan 8.190 nan 0.000 0.443 34 Q N 4.356 124.140 119.800 -0.026 0.000 2.294 34 Q HA 0.552 4.891 4.340 -0.003 0.000 0.257 34 Q C -0.879 175.104 176.000 -0.028 0.000 0.955 34 Q CA -0.002 55.783 55.803 -0.029 0.000 0.936 34 Q CB 1.556 30.277 28.738 -0.027 0.000 1.188 34 Q HN 0.637 nan 8.270 nan 0.000 0.420 35 I N 3.117 123.665 120.570 -0.036 0.000 2.382 35 I HA 0.308 4.477 4.170 -0.003 0.000 0.286 35 I C -0.663 175.421 176.117 -0.055 0.000 1.002 35 I CA -0.914 60.369 61.300 -0.029 0.000 1.135 35 I CB 1.575 39.569 38.000 -0.010 0.000 1.288 35 I HN 0.254 nan 8.210 nan 0.000 0.448 36 V N 7.231 127.117 119.914 -0.046 0.000 2.435 36 V HA 0.467 4.586 4.120 -0.003 0.000 0.290 36 V C -0.050 176.016 176.094 -0.046 0.000 1.030 36 V CA -0.661 61.605 62.300 -0.057 0.000 0.881 36 V CB 1.939 33.730 31.823 -0.053 0.000 0.983 36 V HN 0.405 nan 8.190 nan 0.000 0.445 37 V N 3.578 123.469 119.914 -0.038 0.000 2.531 37 V HA 0.648 4.766 4.120 -0.003 0.000 0.301 37 V C -0.099 175.990 176.094 -0.008 0.000 1.034 37 V CA -0.298 62.001 62.300 -0.002 0.000 0.865 37 V CB 2.140 34.001 31.823 0.064 0.000 0.995 37 V HN 0.956 nan 8.190 nan 0.000 0.424 38 T N 3.483 118.013 114.554 -0.041 0.000 2.881 38 T HA 0.567 4.915 4.350 -0.003 0.000 0.290 38 T C -0.573 174.086 174.700 -0.067 0.000 1.000 38 T CA -0.486 61.571 62.100 -0.071 0.000 0.978 38 T CB 1.959 70.768 68.868 -0.097 0.000 0.997 38 T HN 0.328 nan 8.240 nan 0.000 0.443 39 V N 2.330 122.196 119.914 -0.081 0.000 2.427 39 V HA 0.672 4.791 4.120 -0.003 0.000 0.286 39 V C 1.098 177.121 176.094 -0.118 0.000 1.034 39 V CA 0.262 62.503 62.300 -0.099 0.000 0.893 39 V CB 0.929 32.675 31.823 -0.127 0.000 0.982 39 V HN 1.281 nan 8.190 nan 0.000 0.452 40 G N 4.259 113.001 108.800 -0.097 0.000 2.165 40 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.226 40 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.226 40 G C 0.717 175.591 174.900 -0.044 0.000 1.035 40 G CA 0.446 45.503 45.100 -0.071 0.000 0.744 40 G HN 0.830 nan 8.290 nan 0.000 0.501 41 K N 0.009 120.392 120.400 -0.029 0.000 2.002 41 K HA -0.046 4.272 4.320 -0.003 0.000 0.209 41 K C 2.219 178.844 176.600 0.041 0.000 1.048 41 K CA 2.179 58.454 56.287 -0.021 0.000 0.930 41 K CB -0.060 32.387 32.500 -0.088 0.000 0.714 41 K HN 0.360 nan 8.250 nan 0.000 0.438 42 E N -0.471 119.803 120.200 0.123 0.000 2.162 42 E HA 0.121 4.469 4.350 -0.003 0.000 0.193 42 E C 0.093 176.711 176.600 0.029 0.000 0.953 42 E CA 0.380 56.844 56.400 0.107 0.000 0.849 42 E CB 0.301 30.106 29.700 0.174 0.000 0.810 42 E HN 0.238 nan 8.360 nan 0.000 0.470 43 I N 4.034 124.609 120.570 0.008 0.000 2.330 43 I HA 0.168 4.337 4.170 -0.003 0.000 0.289 43 I C -2.294 173.787 176.117 -0.060 0.000 1.001 43 I CA -2.269 59.006 61.300 -0.041 0.000 1.193 43 I CB 1.430 39.390 38.000 -0.066 0.000 1.345 43 I HN -0.176 nan 8.210 nan 0.000 0.461 44 P HA 0.006 nan 4.420 nan 0.000 0.272 44 P C -0.921 176.321 177.300 -0.097 0.000 1.223 44 P CA 0.109 63.167 63.100 -0.070 0.000 0.784 44 P CB 0.703 32.361 31.700 -0.069 0.000 0.923 45 H N 2.438 121.389 119.070 -0.198 0.000 2.492 45 H HA 0.415 4.970 4.556 -0.002 0.000 0.345 45 H C -2.226 172.964 175.328 -0.230 0.000 1.136 45 H CA -2.126 53.763 56.048 -0.264 0.000 1.202 45 H CB 0.948 30.510 29.762 -0.334 0.000 1.524 45 H HN 0.198 nan 8.280 nan 0.000 0.506 46 P HA 0.018 nan 4.420 nan 0.000 0.266 46 P C -0.492 176.753 177.300 -0.092 0.000 1.193 46 P CA 0.108 63.011 63.100 -0.328 0.000 0.770 46 P CB 0.491 31.889 31.700 -0.503 0.000 0.836 47 N N 1.266 119.968 118.700 0.004 0.000 2.762 47 N HA 0.229 4.967 4.740 -0.003 0.000 0.252 47 N C -1.246 174.425 175.510 0.268 0.000 1.269 47 N CA -0.285 52.871 53.050 0.177 0.000 0.799 47 N CB 0.319 38.925 38.487 0.199 0.000 1.173 47 N HN 0.415 nan 8.380 nan 0.000 0.516 48 T N -2.087 112.627 114.554 0.268 0.000 2.907 48 T HA 0.367 4.716 4.350 -0.003 0.000 0.290 48 T C 1.193 176.103 174.700 0.350 0.000 1.066 48 T CA -0.452 61.828 62.100 0.301 0.000 1.012 48 T CB 1.064 70.044 68.868 0.188 0.000 1.184 48 T HN 0.049 nan 8.240 nan 0.000 0.522 49 T N 0.913 115.635 114.554 0.280 0.000 2.759 49 T HA -0.074 4.275 4.350 -0.003 0.000 0.269 49 T C 1.465 176.331 174.700 0.276 0.000 1.042 49 T CA 1.887 64.135 62.100 0.248 0.000 1.140 49 T CB -0.333 68.627 68.868 0.154 0.000 0.864 49 T HN 0.753 nan 8.240 nan 0.000 0.455 50 E N -0.242 120.077 120.200 0.198 0.000 2.230 50 E HA 0.079 4.428 4.350 -0.003 0.000 0.192 50 E C 0.791 177.434 176.600 0.072 0.000 0.987 50 E CA 0.546 57.015 56.400 0.116 0.000 0.841 50 E CB 0.153 29.906 29.700 0.088 0.000 0.783 50 E HN 0.610 nan 8.360 nan 0.000 0.481 51 H N 0.249 119.304 119.070 -0.025 0.000 3.096 51 H HA 0.199 4.753 4.556 -0.003 0.000 0.335 51 H C -1.207 174.129 175.328 0.013 0.000 0.990 51 H CA -0.790 55.192 56.048 -0.110 0.000 1.393 51 H CB 0.520 30.258 29.762 -0.039 0.000 1.742 51 H HN 0.188 nan 8.280 nan 0.000 0.501 52 H N 3.950 123.061 119.070 0.069 0.000 3.003 52 H HA 0.189 4.743 4.556 -0.003 0.000 0.327 52 H C -1.227 174.060 175.328 -0.069 0.000 1.353 52 H CA -1.030 54.987 56.048 -0.053 0.000 1.142 52 H CB 1.050 30.600 29.762 -0.352 0.000 1.864 52 H HN 0.288 nan 8.280 nan 0.000 0.529 53 I N 2.603 123.205 120.570 0.054 0.000 2.416 53 I HA 0.121 4.290 4.170 -0.003 0.000 0.288 53 I C 1.523 177.832 176.117 0.321 0.000 1.051 53 I CA -0.183 61.123 61.300 0.010 0.000 1.375 53 I CB 1.016 38.958 38.000 -0.097 0.000 1.407 53 I HN 0.564 nan 8.210 nan 0.000 0.516 54 R N 5.937 126.567 120.500 0.217 0.000 2.080 54 R HA 0.085 4.423 4.340 -0.003 0.000 0.222 54 R C -0.030 176.539 176.300 0.447 0.000 1.107 54 R CA 1.025 57.354 56.100 0.382 0.000 0.980 54 R CB 0.377 30.882 30.300 0.342 0.000 0.879 54 R HN 0.798 nan 8.270 nan 0.000 0.439 55 W N -1.295 120.201 121.300 0.327 0.000 3.059 55 W HA 0.537 5.196 4.660 -0.002 0.000 0.329 55 W C -1.579 175.091 176.519 0.251 0.000 1.246 55 W CA -0.992 56.389 57.345 0.060 0.000 1.190 55 W CB 0.579 30.031 29.460 -0.012 0.000 1.423 55 W HN -0.293 nan 8.180 nan 0.000 0.571 56 I N 2.087 123.017 120.570 0.599 0.000 2.509 56 I HA 0.389 4.557 4.170 -0.003 0.000 0.293 56 I C -0.384 176.088 176.117 0.592 0.000 1.020 56 I CA -0.808 60.879 61.300 0.646 0.000 1.088 56 I CB 2.421 40.776 38.000 0.591 0.000 1.267 56 I HN 0.359 nan 8.210 nan 0.000 0.430 57 K N 4.820 125.537 120.400 0.529 0.000 2.316 57 K HA 0.753 5.071 4.320 -0.003 0.000 0.251 57 K C -1.727 174.983 176.600 0.183 0.000 0.934 57 K CA -0.582 55.810 56.287 0.175 0.000 0.802 57 K CB 2.323 34.816 32.500 -0.011 0.000 1.171 57 K HN 0.344 nan 8.250 nan 0.000 0.426 58 V N 4.517 124.456 119.914 0.042 0.000 2.495 58 V HA 0.518 4.637 4.120 -0.003 0.000 0.298 58 V C -1.021 174.983 176.094 -0.149 0.000 1.031 58 V CA -0.714 61.646 62.300 0.101 0.000 0.871 58 V CB 1.160 33.122 31.823 0.231 0.000 0.988 58 V HN 0.612 nan 8.190 nan 0.000 0.432 59 F N 3.793 123.867 119.950 0.207 0.000 2.522 59 F HA 0.662 5.187 4.527 -0.003 0.000 0.324 59 F C -0.485 175.490 175.800 0.291 0.000 1.077 59 F CA -0.731 57.392 58.000 0.206 0.000 0.944 59 F CB 1.923 41.005 39.000 0.137 0.000 1.175 59 F HN 0.412 nan 8.300 nan 0.000 0.468 60 F N 2.782 122.937 119.950 0.341 0.000 2.482 60 F HA 0.437 4.962 4.527 -0.003 0.000 0.331 60 F C -0.677 175.307 175.800 0.307 0.000 1.115 60 F CA -0.596 57.566 58.000 0.270 0.000 0.955 60 F CB 1.347 40.477 39.000 0.216 0.000 1.136 60 F HN 0.267 nan 8.300 nan 0.000 0.452 61 Q N 7.985 127.509 119.800 -0.460 0.000 2.413 61 Q HA 0.383 4.721 4.340 -0.003 0.000 0.258 61 Q C -2.777 172.817 176.000 -0.677 0.000 1.037 61 Q CA -2.410 53.183 55.803 -0.349 0.000 0.764 61 Q CB 1.711 30.334 28.738 -0.190 0.000 1.217 61 Q HN 0.316 nan 8.270 nan 0.000 0.490 62 P HA 0.071 nan 4.420 nan 0.000 0.276 62 P C -0.719 176.514 177.300 -0.113 0.000 1.235 62 P CA -0.214 62.742 63.100 -0.240 0.000 0.772 62 P CB 0.606 32.386 31.700 0.133 0.000 0.871 63 D N 2.508 122.859 120.400 -0.082 0.000 2.493 63 D HA 0.180 4.818 4.640 -0.003 0.000 0.240 63 D C 1.705 177.999 176.300 -0.011 0.000 1.142 63 D CA 1.672 55.648 54.000 -0.040 0.000 0.872 63 D CB -0.018 40.778 40.800 -0.006 0.000 1.173 63 D HN 0.688 nan 8.370 nan 0.000 0.467 64 G N 2.499 111.286 108.800 -0.023 0.000 2.184 64 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 64 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 64 G C 0.264 175.154 174.900 -0.018 0.000 0.975 64 G CA 0.271 45.361 45.100 -0.017 0.000 0.642 64 G HN 0.645 nan 8.290 nan 0.000 0.536 65 D N 0.594 120.991 120.400 -0.006 0.000 2.255 65 D HA 0.407 5.046 4.640 -0.003 0.000 0.249 65 D C -0.998 175.233 176.300 -0.115 0.000 1.078 65 D CA -1.408 52.597 54.000 0.010 0.000 0.896 65 D CB 1.663 42.560 40.800 0.162 0.000 1.194 65 D HN 0.056 nan 8.370 nan 0.000 0.429 66 P HA 0.037 nan 4.420 nan 0.000 0.233 66 P C -0.750 176.186 177.300 -0.605 0.000 1.167 66 P CA 0.821 63.586 63.100 -0.558 0.000 0.770 66 P CB 0.140 31.283 31.700 -0.930 0.000 0.837 67 Y N -1.319 118.922 120.300 -0.099 0.000 2.630 67 Y HA 0.454 5.003 4.550 -0.003 0.000 0.337 67 Y C 0.599 176.282 175.900 -0.362 0.000 1.051 67 Y CA -1.760 56.178 58.100 -0.269 0.000 1.121 67 Y CB 0.761 38.977 38.460 -0.407 0.000 1.299 67 Y HN -0.394 nan 8.280 nan 0.000 0.498 68 V N -1.449 118.318 119.914 -0.245 0.000 2.732 68 V HA 0.636 4.755 4.120 -0.003 0.000 0.310 68 V C -1.630 174.230 176.094 -0.390 0.000 1.053 68 V CA -1.245 60.934 62.300 -0.201 0.000 0.957 68 V CB 1.472 33.216 31.823 -0.132 0.000 1.018 68 V HN 0.613 nan 8.190 nan 0.000 0.452 69 Y N 0.100 120.584 120.300 0.308 0.000 2.376 69 Y HA 0.494 5.043 4.550 -0.003 0.000 0.340 69 Y C 0.289 176.392 175.900 0.339 0.000 0.965 69 Y CA -0.704 57.566 58.100 0.283 0.000 1.078 69 Y CB 1.816 40.417 38.460 0.235 0.000 1.193 69 Y HN 0.815 nan 8.280 nan 0.000 0.452 70 E N 2.544 122.924 120.200 0.300 0.000 2.104 70 E HA 0.155 4.504 4.350 -0.003 0.000 0.278 70 E C 0.144 176.715 176.600 -0.048 0.000 1.127 70 E CA -0.058 56.296 56.400 -0.077 0.000 0.897 70 E CB 0.694 30.301 29.700 -0.155 0.000 1.043 70 E HN 0.706 nan 8.360 nan 0.000 0.410 71 V N 4.019 123.906 119.914 -0.045 0.000 2.307 71 V HA 0.018 4.136 4.120 -0.003 0.000 0.245 71 V C 1.082 177.140 176.094 -0.060 0.000 1.045 71 V CA 1.718 64.030 62.300 0.020 0.000 1.024 71 V CB -0.289 31.597 31.823 0.104 0.000 0.651 71 V HN 0.816 nan 8.190 nan 0.000 0.449 72 G N -1.120 107.554 108.800 -0.211 0.000 2.368 72 G HA2 0.524 4.482 3.960 -0.003 0.000 0.293 72 G HA3 0.524 4.482 3.960 -0.003 0.000 0.293 72 G C -1.493 172.924 174.900 -0.806 0.000 1.467 72 G CA -0.797 43.999 45.100 -0.506 0.000 0.804 72 G HN 0.169 nan 8.290 nan 0.000 0.535 73 R N -0.316 119.585 120.500 -0.998 0.000 2.534 73 R HA 0.667 5.005 4.340 -0.003 0.000 0.301 73 R C -1.677 174.064 176.300 -0.931 0.000 0.961 73 R CA -0.807 54.800 56.100 -0.821 0.000 0.871 73 R CB 1.230 31.165 30.300 -0.609 0.000 1.170 73 R HN 0.506 nan 8.270 nan 0.000 0.446 74 Y N 2.183 122.373 120.300 -0.183 0.000 2.363 74 Y HA 0.309 4.857 4.550 -0.003 0.000 0.325 74 Y C -0.432 175.119 175.900 -0.582 0.000 0.984 74 Y CA -0.801 57.141 58.100 -0.263 0.000 1.248 74 Y CB 1.777 40.161 38.460 -0.126 0.000 1.116 74 Y HN 0.430 nan 8.280 nan 0.000 0.470 75 E N 3.393 123.383 120.200 -0.350 0.000 2.197 75 E HA 0.430 4.778 4.350 -0.003 0.000 0.281 75 E C -1.410 174.992 176.600 -0.330 0.000 0.995 75 E CA -0.777 55.447 56.400 -0.292 0.000 0.808 75 E CB 1.216 30.871 29.700 -0.075 0.000 1.093 75 E HN 0.332 nan 8.360 nan 0.000 0.394 76 F N 2.406 122.502 119.950 0.242 0.000 2.347 76 F HA 0.321 4.846 4.527 -0.002 0.000 0.366 76 F C 0.741 176.586 175.800 0.075 0.000 1.107 76 F CA -0.903 57.183 58.000 0.143 0.000 1.058 76 F CB 0.658 39.770 39.000 0.187 0.000 1.236 76 F HN 0.308 nan 8.300 nan 0.000 0.456 77 N N 1.561 120.275 118.700 0.024 0.000 2.171 77 N HA 0.262 5.001 4.740 -0.003 0.000 0.212 77 N C -0.109 175.210 175.510 -0.318 0.000 1.184 77 N CA 0.042 53.064 53.050 -0.047 0.000 0.888 77 N CB 1.018 39.520 38.487 0.025 0.000 1.038 77 N HN 0.488 nan 8.380 nan 0.000 0.517 78 A N 0.524 123.005 122.820 -0.565 0.000 2.303 78 A HA 0.584 4.902 4.320 -0.003 0.000 0.320 78 A C -0.637 176.414 177.584 -0.889 0.000 1.192 78 A CA -0.469 51.251 52.037 -0.527 0.000 0.821 78 A CB 0.501 19.327 19.000 -0.289 0.000 1.188 78 A HN 0.279 nan 8.150 nan 0.000 0.492 79 H N 2.200 121.095 119.070 -0.292 0.000 2.924 79 H HA 0.283 4.838 4.556 -0.003 0.000 0.229 79 H C 1.132 176.185 175.328 -0.459 0.000 1.345 79 H CA 0.110 55.980 56.048 -0.296 0.000 1.044 79 H CB 0.538 30.139 29.762 -0.269 0.000 2.221 79 H HN 1.364 nan 8.280 nan 0.000 0.574 80 G N 1.483 109.787 108.800 -0.826 0.000 2.155 80 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.257 80 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.257 80 G C 0.051 174.841 174.900 -0.185 0.000 0.983 80 G CA 0.219 44.927 45.100 -0.654 0.000 0.676 80 G HN 0.398 nan 8.290 nan 0.000 0.528 81 E N 0.444 120.572 120.200 -0.120 0.000 2.442 81 E HA 0.525 4.874 4.350 -0.003 0.000 0.262 81 E C 0.490 177.065 176.600 -0.042 0.000 1.004 81 E CA 0.926 57.306 56.400 -0.035 0.000 0.928 81 E CB 1.194 30.887 29.700 -0.012 0.000 0.937 81 E HN 0.424 nan 8.360 nan 0.000 0.446 82 S N 0.778 116.472 115.700 -0.011 0.000 2.565 82 S HA 0.201 4.669 4.470 -0.003 0.000 0.269 82 S C 0.552 175.155 174.600 0.005 0.000 1.153 82 S CA -0.340 57.855 58.200 -0.008 0.000 0.835 82 S CB 1.049 64.246 63.200 -0.006 0.000 1.122 82 S HN 0.501 nan 8.310 nan 0.000 0.462 83 V N 1.902 121.818 119.914 0.004 0.000 2.720 83 V HA -0.056 4.062 4.120 -0.003 0.000 0.256 83 V C 1.745 177.846 176.094 0.011 0.000 1.082 83 V CA 1.554 63.859 62.300 0.008 0.000 1.101 83 V CB -0.825 31.002 31.823 0.006 0.000 0.693 83 V HN 0.793 nan 8.190 nan 0.000 0.479 84 Q N 1.492 121.299 119.800 0.011 0.000 2.378 84 Q HA 0.356 4.694 4.340 -0.003 0.000 0.205 84 Q C 1.143 177.154 176.000 0.020 0.000 0.954 84 Q CA 1.049 56.861 55.803 0.015 0.000 0.901 84 Q CB 0.254 29.002 28.738 0.015 0.000 0.981 84 Q HN 1.008 nan 8.270 nan 0.000 0.483 85 G N 1.197 110.010 108.800 0.022 0.000 2.339 85 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.381 85 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.381 85 G C -3.149 171.772 174.900 0.035 0.000 1.400 85 G CA -1.108 44.009 45.100 0.028 0.000 1.002 85 G HN -0.150 nan 8.290 nan 0.000 0.633 86 P HA 0.203 nan 4.420 nan 0.000 0.271 86 P C 0.238 177.583 177.300 0.076 0.000 1.218 86 P CA 0.251 63.387 63.100 0.060 0.000 0.780 86 P CB 0.411 32.153 31.700 0.069 0.000 0.901 87 N N 0.724 119.483 118.700 0.098 0.000 2.708 87 N HA -0.179 4.559 4.740 -0.003 0.000 0.251 87 N C 0.604 176.200 175.510 0.143 0.000 1.123 87 N CA 0.831 53.979 53.050 0.164 0.000 0.739 87 N CB -1.695 36.898 38.487 0.177 0.000 1.113 87 N HN 0.544 nan 8.380 nan 0.000 0.561 88 I N -0.447 120.170 120.570 0.078 0.000 3.968 88 I HA 0.102 4.270 4.170 -0.003 0.000 0.328 88 I C 1.758 177.900 176.117 0.042 0.000 1.290 88 I CA 0.187 61.525 61.300 0.063 0.000 1.163 88 I CB 0.254 38.279 38.000 0.042 0.000 1.024 88 I HN 0.119 nan 8.210 nan 0.000 0.413 89 G N 0.425 109.225 108.800 -0.000 0.000 2.667 89 G HA2 0.292 4.251 3.960 -0.003 0.000 0.250 89 G HA3 0.292 4.251 3.960 -0.003 0.000 0.250 89 G C 0.887 175.766 174.900 -0.035 0.000 1.212 89 G CA 0.296 45.361 45.100 -0.058 0.000 0.874 89 G HN 0.283 nan 8.290 nan 0.000 0.561 90 A N -0.924 121.866 122.820 -0.050 0.000 2.195 90 A HA 0.502 4.820 4.320 -0.003 0.000 0.210 90 A C 0.621 178.212 177.584 0.012 0.000 1.165 90 A CA 0.856 52.894 52.037 0.002 0.000 0.806 90 A CB 0.046 19.043 19.000 -0.005 0.000 0.847 90 A HN 1.348 nan 8.150 nan 0.000 0.482 91 V N -0.754 119.101 119.914 -0.098 0.000 2.851 91 V HA 0.640 4.759 4.120 -0.003 0.000 0.307 91 V C -2.348 173.570 176.094 -0.294 0.000 1.129 91 V CA -0.893 61.361 62.300 -0.077 0.000 0.932 91 V CB 1.862 33.646 31.823 -0.066 0.000 1.024 91 V HN 0.269 nan 8.190 nan 0.000 0.426 92 Y N 2.657 122.927 120.300 -0.051 0.000 2.406 92 Y HA 0.658 5.207 4.550 -0.002 0.000 0.340 92 Y C 0.388 176.242 175.900 -0.078 0.000 0.975 92 Y CA -0.647 57.412 58.100 -0.069 0.000 1.056 92 Y CB 2.699 41.146 38.460 -0.021 0.000 1.210 92 Y HN 0.591 nan 8.280 nan 0.000 0.448 93 T N 3.732 118.279 114.554 -0.011 0.000 2.743 93 T HA 0.272 4.621 4.350 -0.003 0.000 0.292 93 T C -0.327 174.374 174.700 0.001 0.000 0.972 93 T CA -0.936 61.171 62.100 0.013 0.000 0.967 93 T CB 0.549 69.448 68.868 0.051 0.000 0.926 93 T HN 0.346 nan 8.240 nan 0.000 0.459 94 E N 4.174 124.326 120.200 -0.080 0.000 2.366 94 E HA 0.196 4.544 4.350 -0.003 0.000 0.266 94 E C -2.109 174.143 176.600 -0.579 0.000 1.051 94 E CA -2.604 53.680 56.400 -0.194 0.000 0.884 94 E CB 0.879 30.498 29.700 -0.135 0.000 1.006 94 E HN 0.321 nan 8.360 nan 0.000 0.417 95 P HA 0.089 nan 4.420 nan 0.000 0.225 95 P C -0.501 176.408 177.300 -0.652 0.000 1.813 95 P CA -0.062 62.366 63.100 -1.120 0.000 1.013 95 P CB 0.031 31.453 31.700 -0.464 0.000 1.961 96 T N 0.308 114.508 114.554 -0.591 0.000 2.912 96 T HA 0.550 4.899 4.350 -0.003 0.000 0.299 96 T C -1.487 173.175 174.700 -0.064 0.000 1.052 96 T CA -0.761 61.210 62.100 -0.215 0.000 0.996 96 T CB 1.843 70.621 68.868 -0.150 0.000 1.070 96 T HN -0.036 nan 8.240 nan 0.000 0.465 97 V N 3.832 123.757 119.914 0.020 0.000 2.932 97 V HA 0.755 4.873 4.120 -0.003 0.000 0.307 97 V C -0.920 175.109 176.094 -0.108 0.000 1.147 97 V CA -0.378 61.928 62.300 0.010 0.000 0.951 97 V CB 2.663 34.520 31.823 0.056 0.000 1.031 97 V HN 1.048 nan 8.190 nan 0.000 0.426 98 T N 4.159 118.643 114.554 -0.117 0.000 2.770 98 T HA 0.519 4.868 4.350 -0.003 0.000 0.283 98 T C -0.344 174.250 174.700 -0.176 0.000 0.988 98 T CA -0.141 61.884 62.100 -0.125 0.000 0.957 98 T CB 1.262 70.089 68.868 -0.068 0.000 0.930 98 T HN 0.833 nan 8.240 nan 0.000 0.443 99 T N 2.254 116.682 114.554 -0.209 0.000 2.940 99 T HA 0.685 5.033 4.350 -0.003 0.000 0.288 99 T C -0.940 173.720 174.700 -0.065 0.000 1.033 99 T CA -0.493 61.511 62.100 -0.161 0.000 1.033 99 T CB 0.939 69.663 68.868 -0.240 0.000 1.079 99 T HN 0.325 nan 8.240 nan 0.000 0.496 100 V N 4.516 124.415 119.914 -0.025 0.000 2.531 100 V HA 0.673 4.791 4.120 -0.003 0.000 0.301 100 V C -0.099 175.982 176.094 -0.021 0.000 1.034 100 V CA -0.687 61.599 62.300 -0.024 0.000 0.865 100 V CB 1.421 33.232 31.823 -0.019 0.000 0.995 100 V HN 0.848 nan 8.190 nan 0.000 0.424 101 V N 2.311 122.200 119.914 -0.042 0.000 3.001 101 V HA 0.746 4.864 4.120 -0.003 0.000 0.314 101 V C -0.743 175.301 176.094 -0.083 0.000 1.099 101 V CA -1.044 61.215 62.300 -0.067 0.000 0.989 101 V CB 2.268 34.026 31.823 -0.107 0.000 1.040 101 V HN 0.785 nan 8.190 nan 0.000 0.434 102 K N 3.099 123.441 120.400 -0.097 0.000 2.323 102 K HA 0.738 5.056 4.320 -0.003 0.000 0.259 102 K C -1.397 175.114 176.600 -0.148 0.000 0.947 102 K CA -0.503 55.725 56.287 -0.098 0.000 0.819 102 K CB 2.105 34.565 32.500 -0.067 0.000 1.109 102 K HN 0.634 nan 8.250 nan 0.000 0.429 103 L N 2.405 123.533 121.223 -0.160 0.000 2.334 103 L HA 0.377 4.715 4.340 -0.003 0.000 0.273 103 L C 0.513 177.328 176.870 -0.092 0.000 1.013 103 L CA -0.762 53.956 54.840 -0.203 0.000 0.816 103 L CB 1.448 43.341 42.059 -0.278 0.000 1.278 103 L HN 0.731 nan 8.230 nan 0.000 0.431 104 N N 0.224 118.893 118.700 -0.052 0.000 2.194 104 N HA 0.193 4.931 4.740 -0.003 0.000 0.231 104 N C -0.180 175.355 175.510 0.041 0.000 1.247 104 N CA -0.520 52.527 53.050 -0.005 0.000 0.884 104 N CB 0.752 39.234 38.487 -0.009 0.000 1.146 104 N HN 0.487 nan 8.380 nan 0.000 0.516 105 R N -0.157 120.397 120.500 0.090 0.000 2.604 105 R HA 0.402 4.740 4.340 -0.003 0.000 0.270 105 R C -1.180 175.274 176.300 0.256 0.000 1.052 105 R CA -0.472 55.719 56.100 0.152 0.000 0.902 105 R CB 1.561 31.964 30.300 0.171 0.000 1.233 105 R HN 0.109 nan 8.270 nan 0.000 0.455 106 S N 0.377 116.192 115.700 0.192 0.000 2.573 106 S HA 0.562 5.031 4.470 -0.003 0.000 0.277 106 S C 0.295 175.034 174.600 0.233 0.000 1.346 106 S CA 0.432 58.759 58.200 0.212 0.000 1.034 106 S CB 1.385 64.654 63.200 0.115 0.000 0.879 106 S HN 0.788 nan 8.310 nan 0.000 0.528 107 G N 0.500 109.422 108.800 0.205 0.000 2.435 107 G HA2 0.512 4.471 3.960 -0.003 0.000 0.296 107 G HA3 0.512 4.471 3.960 -0.003 0.000 0.296 107 G C -1.635 173.220 174.900 -0.075 0.000 1.240 107 G CA -0.615 44.400 45.100 -0.142 0.000 0.872 107 G HN 0.626 nan 8.290 nan 0.000 0.480 108 T N 0.943 115.335 114.554 -0.269 0.000 2.841 108 T HA 0.561 4.910 4.350 -0.003 0.000 0.285 108 T C -0.177 174.571 174.700 0.080 0.000 0.991 108 T CA -0.141 61.937 62.100 -0.035 0.000 0.966 108 T CB 1.352 70.195 68.868 -0.043 0.000 0.962 108 T HN 0.462 nan 8.240 nan 0.000 0.438 109 I N 3.844 124.549 120.570 0.224 0.000 2.416 109 I HA 0.351 4.520 4.170 -0.003 0.000 0.288 109 I C -0.121 176.124 176.117 0.215 0.000 1.051 109 I CA -0.275 61.195 61.300 0.283 0.000 1.375 109 I CB 0.484 38.629 38.000 0.242 0.000 1.407 109 I HN 0.441 nan 8.210 nan 0.000 0.516 110 I N 6.169 126.897 120.570 0.263 0.000 2.389 110 I HA 0.539 4.707 4.170 -0.003 0.000 0.288 110 I C 0.051 176.366 176.117 0.329 0.000 0.999 110 I CA -0.548 60.908 61.300 0.260 0.000 1.129 110 I CB 1.748 39.888 38.000 0.233 0.000 1.288 110 I HN 0.585 nan 8.210 nan 0.000 0.444 111 A N 6.978 129.965 122.820 0.279 0.000 2.304 111 A HA 0.812 5.130 4.320 -0.003 0.000 0.323 111 A C -1.137 176.651 177.584 0.341 0.000 1.195 111 A CA -0.434 51.781 52.037 0.297 0.000 0.826 111 A CB 1.258 20.391 19.000 0.222 0.000 1.184 111 A HN 0.604 nan 8.150 nan 0.000 0.496 112 L N 2.647 124.125 121.223 0.424 0.000 2.385 112 L HA 0.764 5.103 4.340 -0.003 0.000 0.273 112 L C -0.004 177.169 176.870 0.505 0.000 0.990 112 L CA 0.251 55.377 54.840 0.476 0.000 0.821 112 L CB 2.131 44.559 42.059 0.615 0.000 1.279 112 L HN 0.846 nan 8.230 nan 0.000 0.412 113 S N 3.178 119.081 115.700 0.340 0.000 2.599 113 S HA 0.715 5.184 4.470 -0.003 0.000 0.287 113 S C -1.400 173.127 174.600 -0.122 0.000 1.105 113 S CA -0.660 57.618 58.200 0.131 0.000 0.899 113 S CB 1.722 65.035 63.200 0.189 0.000 1.100 113 S HN 0.577 nan 8.310 nan 0.000 0.482 114 Y N 0.662 120.541 120.300 -0.702 0.000 2.346 114 Y HA 0.604 5.153 4.550 -0.002 0.000 0.332 114 Y C -0.598 175.104 175.900 -0.330 0.000 0.985 114 Y CA -1.359 56.308 58.100 -0.722 0.000 1.112 114 Y CB 1.325 38.812 38.460 -1.623 0.000 1.170 114 Y HN 1.168 nan 8.280 nan 0.000 0.447 115 C N 7.567 126.485 119.300 -0.636 0.000 2.350 115 C HA 0.286 4.744 4.460 -0.003 0.000 0.348 115 C C 1.482 175.920 174.990 -0.920 0.000 1.260 115 C CA -0.242 58.486 59.018 -0.484 0.000 1.966 115 C CB -0.082 27.684 27.740 0.043 0.000 2.380 115 C HN 1.034 nan 8.230 nan 0.000 0.535 116 N N 4.048 122.379 118.700 -0.614 0.000 2.430 116 N HA -0.179 4.559 4.740 -0.003 0.000 0.186 116 N C 0.968 176.278 175.510 -0.333 0.000 1.032 116 N CA 2.422 55.184 53.050 -0.480 0.000 0.893 116 N CB -0.338 37.871 38.487 -0.464 0.000 0.957 116 N HN 0.929 nan 8.380 nan 0.000 0.442 117 I N -5.390 114.981 120.570 -0.332 0.000 4.526 117 I HA 0.319 4.487 4.170 -0.003 0.000 0.330 117 I C 0.253 176.125 176.117 -0.407 0.000 1.323 117 I CA -0.347 60.723 61.300 -0.383 0.000 1.218 117 I CB 0.059 37.738 38.000 -0.534 0.000 1.233 117 I HN -0.136 nan 8.210 nan 0.000 0.430 118 H N 1.827 120.849 119.070 -0.080 0.000 2.512 118 H HA 0.551 5.106 4.556 -0.002 0.000 0.276 118 H C 1.175 176.531 175.328 0.046 0.000 1.126 118 H CA 0.286 56.320 56.048 -0.024 0.000 1.060 118 H CB 0.704 30.370 29.762 -0.160 0.000 1.646 118 H HN 0.526 nan 8.280 nan 0.000 0.571 119 G N 0.902 109.724 108.800 0.036 0.000 2.569 119 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.259 119 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.259 119 G C -0.482 174.494 174.900 0.125 0.000 1.263 119 G CA -0.394 44.761 45.100 0.092 0.000 0.928 119 G HN 0.198 nan 8.290 nan 0.000 0.572 120 L N -0.784 120.444 121.223 0.009 0.000 2.322 120 L HA 0.768 5.106 4.340 -0.003 0.000 0.279 120 L C -0.410 176.259 176.870 -0.335 0.000 1.036 120 L CA -0.588 54.273 54.840 0.035 0.000 0.807 120 L CB 1.553 43.679 42.059 0.111 0.000 1.226 120 L HN 0.627 nan 8.230 nan 0.000 0.433 121 W N 1.237 122.594 121.300 0.096 0.000 3.127 121 W HA 0.527 5.185 4.660 -0.003 0.000 0.330 121 W C -0.689 175.910 176.519 0.134 0.000 1.187 121 W CA -0.471 56.934 57.345 0.100 0.000 1.198 121 W CB 1.673 31.191 29.460 0.097 0.000 1.408 121 W HN 0.429 nan 8.180 nan 0.000 0.529 122 E N 0.491 120.895 120.200 0.340 0.000 2.408 122 E HA 0.832 5.180 4.350 -0.003 0.000 0.275 122 E C -0.854 175.889 176.600 0.238 0.000 0.935 122 E CA -0.978 55.582 56.400 0.267 0.000 0.775 122 E CB 2.278 32.097 29.700 0.198 0.000 1.277 122 E HN 0.289 nan 8.360 nan 0.000 0.455 123 S N 0.522 116.347 115.700 0.209 0.000 2.656 123 S HA 0.825 5.294 4.470 -0.003 0.000 0.273 123 S C -0.970 173.722 174.600 0.153 0.000 1.168 123 S CA -0.269 58.034 58.200 0.172 0.000 0.817 123 S CB 1.285 64.583 63.200 0.164 0.000 1.146 123 S HN 1.133 nan 8.310 nan 0.000 0.475 124 S N -0.247 115.530 115.700 0.128 0.000 2.596 124 S HA 0.771 5.239 4.470 -0.003 0.000 0.270 124 S C -1.516 173.145 174.600 0.102 0.000 1.155 124 S CA -0.678 57.593 58.200 0.119 0.000 0.827 124 S CB 1.696 64.956 63.200 0.101 0.000 1.130 124 S HN 1.186 nan 8.310 nan 0.000 0.467 125 Q N 0.533 120.394 119.800 0.102 0.000 2.352 125 Q HA 0.506 4.845 4.340 -0.003 0.000 0.270 125 Q C -1.745 174.313 176.000 0.097 0.000 1.006 125 Q CA -0.636 55.221 55.803 0.090 0.000 0.880 125 Q CB 1.770 30.558 28.738 0.084 0.000 1.392 125 Q HN 0.735 nan 8.270 nan 0.000 0.401 126 K N 3.022 123.471 120.400 0.081 0.000 2.237 126 K HA 0.500 4.818 4.320 -0.003 0.000 0.270 126 K C -1.235 175.427 176.600 0.104 0.000 1.015 126 K CA -0.099 56.238 56.287 0.083 0.000 0.949 126 K CB 0.840 33.376 32.500 0.059 0.000 0.976 126 K HN 0.654 nan 8.250 nan 0.000 0.472 127 I N 2.685 123.340 120.570 0.140 0.000 2.499 127 I HA 0.291 4.459 4.170 -0.003 0.000 0.288 127 I C -1.175 175.028 176.117 0.144 0.000 1.048 127 I CA -0.357 61.031 61.300 0.146 0.000 1.062 127 I CB 2.136 40.244 38.000 0.179 0.000 1.238 127 I HN 0.620 nan 8.210 nan 0.000 0.426 128 T N 6.298 120.910 114.554 0.098 0.000 2.799 128 T HA 0.497 4.846 4.350 -0.003 0.000 0.286 128 T C -0.402 174.341 174.700 0.072 0.000 0.973 128 T CA -0.365 61.784 62.100 0.082 0.000 1.035 128 T CB 1.607 70.510 68.868 0.058 0.000 0.932 128 T HN 0.259 nan 8.240 nan 0.000 0.469 129 V N 3.799 123.757 119.914 0.074 0.000 2.581 129 V HA 0.599 4.718 4.120 -0.003 0.000 0.303 129 V C -0.010 176.107 176.094 0.040 0.000 1.041 129 V CA -0.845 61.486 62.300 0.052 0.000 0.907 129 V CB 1.749 33.606 31.823 0.056 0.000 0.994 129 V HN 1.018 nan 8.190 nan 0.000 0.442 130 E N 2.257 122.473 120.200 0.027 0.000 2.416 130 E HA 0.613 4.962 4.350 -0.003 0.000 0.273 130 E C -1.086 175.522 176.600 0.014 0.000 0.935 130 E CA -1.038 55.375 56.400 0.021 0.000 0.784 130 E CB 1.698 31.410 29.700 0.019 0.000 1.301 130 E HN 0.448 nan 8.360 nan 0.000 0.454 131 E N 0.000 120.208 120.200 0.013 0.000 2.725 131 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 131 E CA 0.000 56.405 56.400 0.008 0.000 0.976 131 E CB 0.000 29.705 29.700 0.008 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440