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 1rqc_1_I DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.587 176.600 -0.021 0.000 0.988 66 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 66 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 67 I N 5.005 125.562 120.570 -0.021 0.000 2.379 67 I HA 0.335 4.505 4.170 0.000 0.000 0.290 67 I C 0.395 176.496 176.117 -0.028 0.000 1.063 67 I CA -0.567 60.713 61.300 -0.032 0.000 1.351 67 I CB 0.477 38.460 38.000 -0.029 0.000 1.410 67 I HN 0.437 nan 8.210 nan 0.000 0.505 68 V N 5.520 125.411 119.914 -0.038 0.000 3.264 68 V HA 0.528 4.648 4.120 0.000 0.000 0.304 68 V C -0.248 175.816 176.094 -0.051 0.000 1.086 68 V CA -0.351 61.930 62.300 -0.031 0.000 1.090 68 V CB 1.091 32.894 31.823 -0.034 0.000 1.112 68 V HN 0.811 nan 8.190 nan 0.000 0.472 69 K N 1.347 121.711 120.400 -0.061 0.000 2.508 69 K HA 0.355 4.675 4.320 0.000 0.000 0.260 69 K C -1.528 174.958 176.600 -0.191 0.000 0.949 69 K CA -0.759 55.460 56.287 -0.113 0.000 0.834 69 K CB 2.257 34.723 32.500 -0.058 0.000 1.365 69 K HN 0.817 nan 8.250 nan 0.000 0.437 70 Y N 4.032 124.047 120.300 -0.475 0.000 2.702 70 Y HA 0.015 4.565 4.550 0.000 0.000 0.336 70 Y C -1.905 173.780 175.900 -0.358 0.000 1.235 70 Y CA -0.693 57.114 58.100 -0.489 0.000 1.492 70 Y CB 0.640 38.582 38.460 -0.864 0.000 1.308 70 Y HN 0.327 nan 8.280 nan 0.000 0.589 71 P HA 0.067 nan 4.420 nan 0.000 0.206 71 P C -0.970 175.810 177.300 -0.867 0.000 1.867 71 P CA -0.288 62.143 63.100 -1.115 0.000 0.991 71 P CB 0.051 31.016 31.700 -1.225 0.000 1.822 72 D N 2.930 122.908 120.400 -0.703 0.000 2.531 72 D HA -0.034 4.606 4.640 0.000 0.000 0.239 72 D C -1.080 175.070 176.300 -0.250 0.000 1.144 72 D CA -1.043 52.678 54.000 -0.464 0.000 0.869 72 D CB 1.161 41.853 40.800 -0.181 0.000 1.160 72 D HN 0.161 nan 8.370 nan 0.000 0.484 73 P HA -0.067 nan 4.420 nan 0.000 0.242 73 P C 1.553 178.829 177.300 -0.040 0.000 1.197 73 P CA 0.036 63.086 63.100 -0.084 0.000 0.765 73 P CB 0.357 32.029 31.700 -0.047 0.000 0.936 74 I N -0.133 120.417 120.570 -0.034 0.000 2.252 74 I HA -0.182 3.988 4.170 0.000 0.000 0.245 74 I C 1.878 177.991 176.117 -0.007 0.000 1.102 74 I CA 1.084 62.374 61.300 -0.017 0.000 1.385 74 I CB -0.853 37.139 38.000 -0.014 0.000 1.064 74 I HN -0.184 nan 8.210 nan 0.000 0.414 75 L N 0.290 121.511 121.223 -0.002 0.000 2.447 75 L HA -0.144 4.196 4.340 0.000 0.000 0.225 75 L C 2.104 179.007 176.870 0.054 0.000 1.148 75 L CA 1.463 56.335 54.840 0.054 0.000 0.808 75 L CB -0.989 41.117 42.059 0.078 0.000 0.928 75 L HN 0.219 nan 8.230 nan 0.000 0.448 76 R N -1.457 119.053 120.500 0.016 0.000 2.307 76 R HA 0.213 4.553 4.340 0.000 0.000 0.200 76 R C 0.705 177.000 176.300 -0.009 0.000 0.893 76 R CA -0.031 56.074 56.100 0.008 0.000 1.042 76 R CB 0.138 30.440 30.300 0.003 0.000 1.059 76 R HN 0.276 nan 8.270 nan 0.000 0.530 77 R N 1.383 121.876 120.500 -0.011 0.000 2.738 77 R HA 0.108 4.448 4.340 0.000 0.000 0.268 77 R C 0.405 176.689 176.300 -0.026 0.000 1.062 77 R CA -0.126 55.964 56.100 -0.017 0.000 1.158 77 R CB 0.674 30.965 30.300 -0.015 0.000 1.046 77 R HN -0.096 nan 8.270 nan 0.000 0.493 78 R N 1.309 121.790 120.500 -0.031 0.000 2.216 78 R HA 0.104 4.444 4.340 0.000 0.000 0.332 78 R C -0.490 175.787 176.300 -0.037 0.000 1.056 78 R CA -0.074 56.000 56.100 -0.043 0.000 0.901 78 R CB 0.754 31.029 30.300 -0.040 0.000 1.039 78 R HN 0.553 nan 8.270 nan 0.000 0.456 79 S N 2.865 118.539 115.700 -0.045 0.000 2.572 79 S HA 0.011 4.481 4.470 0.000 0.000 0.267 79 S C -0.243 174.341 174.600 -0.027 0.000 1.361 79 S CA -0.079 58.100 58.200 -0.035 0.000 1.009 79 S CB 0.684 63.861 63.200 -0.038 0.000 0.888 79 S HN 0.586 nan 8.310 nan 0.000 0.553 80 E N 0.373 120.559 120.200 -0.023 0.000 2.299 80 E HA 0.350 4.700 4.350 0.000 0.000 0.265 80 E C -1.003 175.587 176.600 -0.017 0.000 0.911 80 E CA -0.836 55.554 56.400 -0.016 0.000 0.789 80 E CB 1.042 30.729 29.700 -0.022 0.000 1.246 80 E HN 0.465 nan 8.360 nan 0.000 0.427 81 E N 0.479 120.673 120.200 -0.010 0.000 2.415 81 E HA 0.074 4.424 4.350 0.000 0.000 0.262 81 E C -0.641 175.908 176.600 -0.085 0.000 1.038 81 E CA -0.091 56.298 56.400 -0.018 0.000 0.921 81 E CB 0.557 30.251 29.700 -0.010 0.000 0.950 81 E HN 0.105 nan 8.360 nan 0.000 0.438 82 V N 2.459 122.288 119.914 -0.142 0.000 2.811 82 V HA 0.035 4.155 4.120 0.000 0.000 0.302 82 V C 1.176 177.035 176.094 -0.392 0.000 1.063 82 V CA 0.790 62.909 62.300 -0.301 0.000 1.088 82 V CB 1.181 32.751 31.823 -0.422 0.000 0.982 82 V HN 1.017 nan 8.190 nan 0.000 0.485 83 T N -0.673 113.653 114.554 -0.380 0.000 2.954 83 T HA 0.172 4.522 4.350 0.000 0.000 0.252 83 T C 0.406 174.917 174.700 -0.316 0.000 0.983 83 T CA -0.291 61.638 62.100 -0.285 0.000 0.941 83 T CB 0.163 68.965 68.868 -0.111 0.000 1.141 83 T HN 0.573 nan 8.240 nan 0.000 0.500 84 N N 1.848 120.322 118.700 -0.376 0.000 2.446 84 N HA 0.392 5.132 4.740 0.000 0.000 0.265 84 N C -1.748 173.581 175.510 -0.302 0.000 0.975 84 N CA -0.468 52.456 53.050 -0.210 0.000 0.928 84 N CB 1.170 39.596 38.487 -0.101 0.000 1.160 84 N HN 0.176 nan 8.380 nan 0.000 0.495 85 F N 1.845 121.760 119.950 -0.058 0.000 2.309 85 F HA 0.250 4.777 4.527 0.000 0.000 0.366 85 F C 0.609 176.381 175.800 -0.048 0.000 1.104 85 F CA -0.752 57.213 58.000 -0.057 0.000 1.179 85 F CB 0.188 39.135 39.000 -0.088 0.000 1.437 85 F HN 0.441 nan 8.300 nan 0.000 0.528 86 D N -1.035 119.417 120.400 0.086 0.000 3.543 86 D HA 0.205 4.845 4.640 0.000 0.000 0.249 86 D C 0.425 176.750 176.300 0.042 0.000 1.444 86 D CA -0.429 53.605 54.000 0.058 0.000 1.032 86 D CB 0.514 41.333 40.800 0.033 0.000 1.283 86 D HN 0.077 nan 8.370 nan 0.000 0.639 87 D N -0.734 119.682 120.400 0.027 0.000 2.259 87 D HA -0.050 4.590 4.640 0.000 0.000 0.216 87 D C 1.501 177.811 176.300 0.017 0.000 0.961 87 D CA 0.762 54.777 54.000 0.025 0.000 0.878 87 D CB -0.378 40.435 40.800 0.022 0.000 1.009 87 D HN 0.492 nan 8.370 nan 0.000 0.490 88 N N 1.582 120.286 118.700 0.006 0.000 2.149 88 N HA -0.169 4.571 4.740 0.000 0.000 0.188 88 N C 2.060 177.566 175.510 -0.008 0.000 1.019 88 N CA 0.704 53.752 53.050 -0.003 0.000 0.857 88 N CB -0.386 38.094 38.487 -0.012 0.000 0.997 88 N HN 0.101 nan 8.380 nan 0.000 0.426 89 L N 0.139 121.355 121.223 -0.013 0.000 2.093 89 L HA -0.062 4.278 4.340 0.000 0.000 0.208 89 L C 2.306 179.183 176.870 0.012 0.000 1.085 89 L CA 1.170 55.999 54.840 -0.018 0.000 0.755 89 L CB -0.272 41.766 42.059 -0.037 0.000 0.904 89 L HN 0.255 nan 8.230 nan 0.000 0.435 90 K N -0.407 120.011 120.400 0.031 0.000 2.063 90 K HA -0.246 4.074 4.320 0.000 0.000 0.208 90 K C 2.216 178.845 176.600 0.048 0.000 1.048 90 K CA 1.492 57.809 56.287 0.049 0.000 0.928 90 K CB -0.086 32.444 32.500 0.051 0.000 0.713 90 K HN 0.217 nan 8.250 nan 0.000 0.442 91 R N 0.572 121.092 120.500 0.033 0.000 2.080 91 R HA -0.138 4.202 4.340 0.000 0.000 0.236 91 R C 2.263 178.580 176.300 0.028 0.000 1.137 91 R CA 1.369 57.488 56.100 0.032 0.000 0.943 91 R CB -0.511 29.801 30.300 0.020 0.000 0.846 91 R HN -0.026 nan 8.270 nan 0.000 0.431 92 V N -0.060 119.858 119.914 0.008 0.000 2.250 92 V HA -0.315 3.805 4.120 0.000 0.000 0.253 92 V C 2.206 178.290 176.094 -0.017 0.000 1.065 92 V CA 2.140 64.433 62.300 -0.012 0.000 1.039 92 V CB -0.493 31.313 31.823 -0.029 0.000 0.647 92 V HN 0.215 nan 8.190 nan 0.000 0.446 93 V N -0.708 119.205 119.914 -0.002 0.000 2.594 93 V HA -0.215 3.905 4.120 0.000 0.000 0.253 93 V C 2.581 178.725 176.094 0.084 0.000 1.069 93 V CA 1.850 64.143 62.300 -0.012 0.000 1.082 93 V CB -0.789 31.055 31.823 0.034 0.000 0.680 93 V HN 0.388 nan 8.190 nan 0.000 0.469 94 R N 0.317 120.893 120.500 0.127 0.000 2.073 94 R HA 0.027 4.367 4.340 0.000 0.000 0.229 94 R C 1.390 177.774 176.300 0.141 0.000 1.120 94 R CA 0.849 57.060 56.100 0.186 0.000 0.967 94 R CB -0.434 29.943 30.300 0.128 0.000 0.862 94 R HN 0.258 nan 8.270 nan 0.000 0.436 98 D N 2.086 122.580 120.400 0.157 0.000 2.087 98 D HA -0.073 4.567 4.640 0.000 0.000 0.192 98 D C 1.294 177.665 176.300 0.119 0.000 0.993 98 D CA 1.559 55.686 54.000 0.211 0.000 0.828 98 D CB -0.355 40.542 40.800 0.161 0.000 0.968 98 D HN 0.174 nan 8.370 nan 0.000 0.448 102 E N 0.522 120.873 120.200 0.251 0.000 2.072 102 E HA -0.092 4.258 4.350 0.000 0.000 0.190 102 E C 1.394 178.067 176.600 0.122 0.000 0.982 102 E CA 1.432 57.928 56.400 0.160 0.000 0.803 102 E CB 0.087 29.857 29.700 0.117 0.000 0.755 102 E HN 0.256 nan 8.360 nan 0.000 0.453 103 S N 0.282 116.040 115.700 0.097 0.000 2.555 103 S HA -0.012 4.458 4.470 0.000 0.000 0.230 103 S C 0.293 174.947 174.600 0.090 0.000 0.978 103 S CA 0.316 58.557 58.200 0.068 0.000 0.934 103 S CB 0.081 63.296 63.200 0.026 0.000 0.766 103 S HN 0.213 nan 8.310 nan 0.000 0.533 104 K N 0.273 120.766 120.400 0.154 0.000 3.200 104 K HA -0.111 4.209 4.320 0.000 0.000 0.272 104 K C 0.111 176.796 176.600 0.143 0.000 1.150 104 K CA 0.427 56.865 56.287 0.250 0.000 0.801 104 K CB -1.982 30.645 32.500 0.212 0.000 1.269 104 K HN 0.483 nan 8.250 nan 0.000 0.500 105 G N 0.310 109.077 108.800 -0.055 0.000 2.453 105 G HA2 0.587 4.547 3.960 0.000 0.000 0.323 105 G HA3 0.587 4.547 3.960 0.000 0.000 0.323 105 G C 0.640 175.168 174.900 -0.620 0.000 1.198 105 G CA -0.652 44.265 45.100 -0.305 0.000 0.959 105 G HN 0.176 nan 8.290 nan 0.000 0.482 106 I N 0.278 120.427 120.570 -0.702 0.000 2.584 106 I HA 0.336 4.506 4.170 0.000 0.000 0.255 106 I C 0.969 176.965 176.117 -0.201 0.000 1.145 106 I CA 0.917 61.829 61.300 -0.647 0.000 1.462 106 I CB 0.167 37.857 38.000 -0.518 0.000 1.102 106 I HN 0.525 nan 8.210 nan 0.000 0.433 107 G N 0.376 109.066 108.800 -0.182 0.000 2.725 107 G HA2 0.601 4.561 3.960 0.000 0.000 0.288 107 G HA3 0.601 4.561 3.960 0.000 0.000 0.288 107 G C -2.095 172.751 174.900 -0.090 0.000 1.399 107 G CA -0.472 44.615 45.100 -0.022 0.000 0.859 107 G HN 0.088 nan 8.290 nan 0.000 0.479 108 L N 0.401 121.591 121.223 -0.056 0.000 2.592 108 L HA 0.678 5.018 4.340 0.000 0.000 0.258 108 L C -0.138 176.661 176.870 -0.120 0.000 0.926 108 L CA -0.417 54.343 54.840 -0.134 0.000 0.885 108 L CB 2.048 43.989 42.059 -0.195 0.000 1.380 108 L HN 0.949 nan 8.230 nan 0.000 0.415 109 S N 2.608 118.211 115.700 -0.162 0.000 2.681 109 S HA 0.830 5.301 4.470 0.000 0.000 0.299 109 S C 0.936 175.446 174.600 -0.150 0.000 1.113 109 S CA -0.159 57.965 58.200 -0.128 0.000 1.013 109 S CB 1.689 64.825 63.200 -0.107 0.000 1.076 109 S HN 1.045 nan 8.310 nan 0.000 0.534 110 A N 1.031 123.789 122.820 -0.103 0.000 1.930 110 A HA 0.153 4.473 4.320 0.000 0.000 0.217 110 A C -0.695 176.833 177.584 -0.092 0.000 1.175 110 A CA 1.237 53.217 52.037 -0.095 0.000 0.627 110 A CB -2.047 16.913 19.000 -0.067 0.000 0.815 110 A HN 0.715 nan 8.150 nan 0.000 0.443 111 P HA -0.114 nan 4.420 nan 0.000 0.225 111 P C 1.118 178.361 177.300 -0.095 0.000 1.148 111 P CA 0.921 63.981 63.100 -0.067 0.000 0.779 111 P CB -0.062 31.617 31.700 -0.034 0.000 0.780 112 Q N -0.596 119.107 119.800 -0.162 0.000 2.472 112 Q HA 0.017 4.357 4.340 0.000 0.000 0.208 112 Q C 0.906 176.835 176.000 -0.119 0.000 0.958 112 Q CA 0.856 56.550 55.803 -0.181 0.000 0.932 112 Q CB 0.071 28.630 28.738 -0.299 0.000 1.007 112 Q HN 0.248 nan 8.270 nan 0.000 0.508 113 V N -2.516 117.338 119.914 -0.099 0.000 2.915 113 V HA 0.264 4.384 4.120 0.000 0.000 0.364 113 V C 0.247 176.309 176.094 -0.054 0.000 1.354 113 V CA -0.233 62.024 62.300 -0.072 0.000 1.213 113 V CB -0.358 31.420 31.823 -0.075 0.000 1.268 113 V HN 0.445 nan 8.190 nan 0.000 0.557 114 N N 0.722 119.392 118.700 -0.050 0.000 2.782 114 N HA -0.169 4.571 4.740 0.000 0.000 0.251 114 N C -0.367 175.123 175.510 -0.035 0.000 1.101 114 N CA 0.753 53.782 53.050 -0.035 0.000 0.764 114 N CB -0.571 37.901 38.487 -0.024 0.000 1.122 114 N HN 0.742 nan 8.380 nan 0.000 0.561 115 I N 0.917 121.460 120.570 -0.044 0.000 2.382 115 I HA 0.099 4.269 4.170 0.000 0.000 0.286 115 I C 0.751 176.842 176.117 -0.043 0.000 1.002 115 I CA -0.430 60.844 61.300 -0.043 0.000 1.135 115 I CB 1.689 39.660 38.000 -0.049 0.000 1.288 115 I HN -0.030 nan 8.210 nan 0.000 0.448 116 S N 6.691 122.370 115.700 -0.036 0.000 3.324 116 S HA 0.208 4.679 4.470 0.000 0.000 0.229 116 S C 0.038 174.617 174.600 -0.036 0.000 1.417 116 S CA -0.322 57.858 58.200 -0.033 0.000 1.211 116 S CB -0.661 62.522 63.200 -0.027 0.000 1.157 116 S HN 0.441 nan 8.310 nan 0.000 0.491 117 K N 1.104 121.481 120.400 -0.039 0.000 2.328 117 K HA 0.377 4.697 4.320 0.000 0.000 0.246 117 K C -0.370 176.218 176.600 -0.020 0.000 0.955 117 K CA -0.963 55.302 56.287 -0.037 0.000 0.817 117 K CB 1.348 33.816 32.500 -0.053 0.000 1.208 117 K HN 0.161 nan 8.250 nan 0.000 0.432 118 R N 2.118 122.619 120.500 0.001 0.000 4.113 118 R HA 0.180 4.520 4.340 0.000 0.000 0.179 118 R C -0.252 176.098 176.300 0.084 0.000 1.781 118 R CA 0.270 56.399 56.100 0.047 0.000 1.402 118 R CB -1.021 29.334 30.300 0.091 0.000 1.375 118 R HN 0.361 nan 8.270 nan 0.000 0.786 119 I N 1.877 122.475 120.570 0.047 0.000 2.465 119 I HA 0.430 4.600 4.170 0.000 0.000 0.291 119 I C -0.105 176.037 176.117 0.042 0.000 1.014 119 I CA -0.658 60.675 61.300 0.055 0.000 1.093 119 I CB 1.935 39.935 38.000 -0.001 0.000 1.267 119 I HN 0.164 nan 8.210 nan 0.000 0.431 120 I N 6.704 127.336 120.570 0.103 0.000 2.533 120 I HA 0.591 4.761 4.170 0.000 0.000 0.290 120 I C -0.808 175.397 176.117 0.146 0.000 1.056 120 I CA -0.886 60.488 61.300 0.124 0.000 1.057 120 I CB 2.358 40.469 38.000 0.184 0.000 1.240 120 I HN 0.360 nan 8.210 nan 0.000 0.423 121 V N 2.895 122.847 119.914 0.064 0.000 3.130 121 V HA 0.850 4.970 4.120 0.000 0.000 0.310 121 V C -1.591 174.635 176.094 0.220 0.000 1.158 121 V CA -0.472 61.811 62.300 -0.029 0.000 1.029 121 V CB 1.953 33.401 31.823 -0.626 0.000 1.057 121 V HN 1.027 nan 8.190 nan 0.000 0.436 122 W N 1.045 122.446 121.300 0.169 0.000 2.895 122 W HA 0.810 5.470 4.660 0.000 0.000 0.377 122 W C -1.933 174.785 176.519 0.332 0.000 1.191 122 W CA -0.589 56.870 57.345 0.190 0.000 1.179 122 W CB 1.312 30.841 29.460 0.115 0.000 1.469 122 W HN 0.799 nan 8.180 nan 0.000 0.577 123 N N 0.291 119.355 118.700 0.607 0.000 2.655 123 N HA 0.323 5.063 4.740 0.000 0.000 0.277 123 N C 0.266 176.059 175.510 0.471 0.000 1.177 123 N CA 0.282 53.621 53.050 0.483 0.000 0.882 123 N CB 1.827 40.579 38.487 0.440 0.000 1.481 123 N HN 0.925 nan 8.380 nan 0.000 0.547 124 A N 3.061 126.155 122.820 0.457 0.000 2.024 124 A HA 0.025 4.345 4.320 0.000 0.000 0.220 124 A C 0.662 178.430 177.584 0.307 0.000 1.164 124 A CA 1.103 53.299 52.037 0.265 0.000 0.643 124 A CB -0.162 18.902 19.000 0.106 0.000 0.806 124 A HN 0.557 nan 8.150 nan 0.000 0.451 125 L N 0.185 121.597 121.223 0.315 0.000 2.408 125 L HA 0.285 4.625 4.340 0.000 0.000 0.257 125 L C 0.300 177.336 176.870 0.278 0.000 1.053 125 L CA -0.807 54.170 54.840 0.228 0.000 0.922 125 L CB 0.835 42.967 42.059 0.121 0.000 1.261 125 L HN 0.483 nan 8.230 nan 0.000 0.458 126 Y N -0.841 119.553 120.300 0.157 0.000 2.519 126 Y HA 0.105 4.655 4.550 0.000 0.000 0.287 126 Y C 1.804 177.784 175.900 0.133 0.000 1.128 126 Y CA -0.331 57.906 58.100 0.228 0.000 1.282 126 Y CB -0.626 37.992 38.460 0.263 0.000 1.027 126 Y HN 0.365 nan 8.280 nan 0.000 0.551 127 E N 1.876 121.910 120.200 -0.276 0.000 2.033 127 E HA -0.185 4.165 4.350 0.000 0.000 0.199 127 E C 0.348 176.875 176.600 -0.120 0.000 1.011 127 E CA 1.421 57.678 56.400 -0.239 0.000 0.815 127 E CB -0.322 29.231 29.700 -0.245 0.000 0.755 127 E HN 0.399 nan 8.360 nan 0.000 0.451 128 K N 1.529 121.877 120.400 -0.086 0.000 2.559 128 K HA 0.168 4.488 4.320 0.000 0.000 0.236 128 K C -0.703 175.837 176.600 -0.101 0.000 1.185 128 K CA -0.133 56.102 56.287 -0.086 0.000 1.157 128 K CB 0.280 32.745 32.500 -0.059 0.000 1.782 128 K HN -0.005 nan 8.250 nan 0.000 0.419 129 R N 1.054 121.436 120.500 -0.197 0.000 3.892 129 R HA -0.104 4.236 4.340 0.000 0.000 0.229 129 R C -0.149 176.009 176.300 -0.237 0.000 1.090 129 R CA 0.366 56.261 56.100 -0.343 0.000 0.947 129 R CB -0.739 28.925 30.300 -1.060 0.000 1.041 129 R HN 0.159 nan 8.270 nan 0.000 0.437 130 K N 1.666 122.004 120.400 -0.103 0.000 2.098 130 K HA 0.128 4.448 4.320 0.000 0.000 0.258 130 K C 0.432 176.977 176.600 -0.091 0.000 0.973 130 K CA -0.739 55.497 56.287 -0.085 0.000 0.898 130 K CB 0.955 33.428 32.500 -0.046 0.000 1.057 130 K HN 0.281 nan 8.250 nan 0.000 0.447 131 E N 1.438 121.582 120.200 -0.093 0.000 2.665 131 E HA -0.142 4.208 4.350 0.000 0.000 0.269 131 E C 0.055 176.609 176.600 -0.077 0.000 1.432 131 E CA 0.260 56.599 56.400 -0.101 0.000 1.176 131 E CB 0.117 29.776 29.700 -0.069 0.000 0.966 131 E HN 0.517 nan 8.360 nan 0.000 0.581 132 E N 0.175 120.331 120.200 -0.073 0.000 2.149 132 E HA -0.260 4.090 4.350 0.000 0.000 0.218 132 E C 0.372 176.956 176.600 -0.026 0.000 1.460 132 E CA 0.689 57.057 56.400 -0.053 0.000 0.703 132 E CB -1.313 28.364 29.700 -0.038 0.000 1.112 132 E HN 0.408 nan 8.360 nan 0.000 0.347 133 N N -0.463 118.226 118.700 -0.019 0.000 2.184 133 N HA 0.008 4.748 4.740 0.000 0.000 0.206 133 N C -0.492 175.044 175.510 0.043 0.000 1.151 133 N CA -0.059 53.016 53.050 0.040 0.000 0.878 133 N CB 0.541 39.064 38.487 0.060 0.000 1.014 133 N HN 0.161 nan 8.380 nan 0.000 0.512 134 E N 1.260 121.432 120.200 -0.046 0.000 2.174 134 E HA 0.256 4.606 4.350 0.000 0.000 0.282 134 E C -0.625 175.915 176.600 -0.099 0.000 0.992 134 E CA -0.349 55.999 56.400 -0.088 0.000 0.803 134 E CB 1.220 30.712 29.700 -0.347 0.000 1.090 134 E HN 0.095 nan 8.360 nan 0.000 0.396 135 R N 3.431 123.841 120.500 -0.150 0.000 2.494 135 R HA 0.552 4.892 4.340 0.000 0.000 0.305 135 R C -0.553 175.499 176.300 -0.414 0.000 0.959 135 R CA -0.783 55.042 56.100 -0.458 0.000 0.864 135 R CB 1.190 31.003 30.300 -0.812 0.000 1.159 135 R HN 0.422 nan 8.270 nan 0.000 0.446 136 I N 3.094 123.312 120.570 -0.587 0.000 2.466 136 I HA 0.379 4.549 4.170 0.000 0.000 0.289 136 I C -1.092 174.644 176.117 -0.635 0.000 1.026 136 I CA -0.559 60.534 61.300 -0.345 0.000 1.078 136 I CB 1.443 39.382 38.000 -0.102 0.000 1.249 136 I HN 0.430 nan 8.210 nan 0.000 0.429 137 F N 7.025 126.936 119.950 -0.066 0.000 2.553 137 F HA 0.524 5.051 4.527 0.000 0.000 0.335 137 F C -0.375 175.549 175.800 0.208 0.000 1.148 137 F CA -0.578 57.441 58.000 0.031 0.000 0.963 137 F CB 1.144 40.121 39.000 -0.037 0.000 1.217 137 F HN 0.093 nan 8.300 nan 0.000 0.441 138 I N 3.563 124.417 120.570 0.472 0.000 2.428 138 I HA 0.310 4.480 4.170 0.000 0.000 0.296 138 I C 0.250 176.686 176.117 0.531 0.000 0.985 138 I CA -0.627 60.925 61.300 0.419 0.000 1.260 138 I CB 0.686 38.927 38.000 0.403 0.000 1.389 138 I HN 0.488 nan 8.210 nan 0.000 0.484 139 N N 3.024 121.965 118.700 0.403 0.000 2.699 139 N HA -0.145 4.595 4.740 0.000 0.000 0.256 139 N C -2.409 173.423 175.510 0.537 0.000 0.993 139 N CA 0.304 53.607 53.050 0.421 0.000 0.759 139 N CB -1.400 37.317 38.487 0.384 0.000 0.906 139 N HN 0.380 nan 8.380 nan 0.000 0.541 140 P HA 0.334 nan 4.420 nan 0.000 0.276 140 P C -0.236 177.380 177.300 0.528 0.000 1.252 140 P CA -0.154 63.294 63.100 0.580 0.000 0.802 140 P CB 1.250 33.340 31.700 0.650 0.000 1.035 141 S N -0.059 115.824 115.700 0.305 0.000 2.541 141 S HA 0.560 5.030 4.470 0.000 0.000 0.271 141 S C -0.702 173.828 174.600 -0.116 0.000 1.133 141 S CA -0.655 57.639 58.200 0.156 0.000 0.876 141 S CB 0.600 63.920 63.200 0.200 0.000 1.105 141 S HN 0.245 nan 8.310 nan 0.000 0.470 142 I N 3.827 124.256 120.570 -0.234 0.000 2.307 142 I HA 0.235 4.405 4.170 0.000 0.000 0.289 142 I C 1.196 177.273 176.117 -0.067 0.000 1.021 142 I CA -0.361 60.811 61.300 -0.212 0.000 1.224 142 I CB 1.567 39.423 38.000 -0.240 0.000 1.376 142 I HN 0.594 nan 8.210 nan 0.000 0.470 143 V N 2.089 121.967 119.914 -0.060 0.000 2.992 143 V HA 0.352 4.472 4.120 0.000 0.000 0.250 143 V C 0.664 176.747 176.094 -0.018 0.000 1.090 143 V CA 0.919 63.209 62.300 -0.018 0.000 1.101 143 V CB 0.040 31.857 31.823 -0.011 0.000 0.743 143 V HN 0.716 nan 8.190 nan 0.000 0.468 144 E N 0.148 120.325 120.200 -0.037 0.000 2.423 144 E HA 0.435 4.785 4.350 0.000 0.000 0.280 144 E C -1.672 174.903 176.600 -0.041 0.000 1.030 144 E CA -0.476 55.908 56.400 -0.027 0.000 0.812 144 E CB 2.491 32.179 29.700 -0.020 0.000 1.313 144 E HN 0.681 nan 8.360 nan 0.000 0.456 145 Q N -0.678 119.106 119.800 -0.026 0.000 2.456 145 Q HA 0.634 4.974 4.340 0.000 0.000 0.283 145 Q C -0.254 175.735 176.000 -0.017 0.000 1.084 145 Q CA -0.926 54.861 55.803 -0.026 0.000 0.801 145 Q CB 1.756 30.486 28.738 -0.014 0.000 1.434 145 Q HN 0.499 nan 8.270 nan 0.000 0.419 146 S N 0.503 116.193 115.700 -0.016 0.000 2.626 146 S HA 0.255 4.725 4.470 0.000 0.000 0.257 146 S C 0.782 175.379 174.600 -0.006 0.000 1.288 146 S CA -0.564 57.630 58.200 -0.010 0.000 0.980 146 S CB 0.310 63.504 63.200 -0.010 0.000 0.975 146 S HN 0.699 nan 8.310 nan 0.000 0.577 147 L N -0.009 121.212 121.223 -0.004 0.000 2.388 147 L HA 0.214 4.554 4.340 0.000 0.000 0.209 147 L C 0.179 177.047 176.870 -0.002 0.000 1.061 147 L CA -0.013 54.825 54.840 -0.002 0.000 0.834 147 L CB -0.174 41.884 42.059 -0.002 0.000 1.029 147 L HN 0.466 nan 8.230 nan 0.000 0.473 148 V N 2.594 122.506 119.914 -0.002 0.000 2.509 148 V HA -0.070 4.050 4.120 0.000 0.000 0.297 148 V C 0.248 176.341 176.094 -0.003 0.000 1.014 148 V CA 0.628 62.926 62.300 -0.002 0.000 1.127 148 V CB -0.290 31.532 31.823 -0.002 0.000 0.925 148 V HN 0.216 nan 8.190 nan 0.000 0.480 149 K N 5.264 125.662 120.400 -0.003 0.000 2.259 149 K HA 0.815 5.135 4.320 0.000 0.000 0.249 149 K C -1.257 175.341 176.600 -0.003 0.000 0.942 149 K CA -0.868 55.417 56.287 -0.003 0.000 0.816 149 K CB 2.334 34.832 32.500 -0.003 0.000 1.155 149 K HN 0.455 nan 8.250 nan 0.000 0.428 150 L N -0.886 120.335 121.223 -0.004 0.000 2.401 150 L HA 0.532 4.872 4.340 0.000 0.000 0.266 150 L C -0.446 176.421 176.870 -0.005 0.000 0.991 150 L CA -0.870 53.967 54.840 -0.004 0.000 0.818 150 L CB 1.132 43.189 42.059 -0.004 0.000 1.321 150 L HN 0.346 nan 8.230 nan 0.000 0.413 151 K N 2.987 123.384 120.400 -0.005 0.000 2.250 151 K HA 0.623 4.943 4.320 0.000 0.000 0.285 151 K C -1.220 175.378 176.600 -0.004 0.000 1.097 151 K CA -0.084 56.200 56.287 -0.006 0.000 0.913 151 K CB 0.266 32.761 32.500 -0.009 0.000 1.179 151 K HN 0.582 nan 8.250 nan 0.000 0.462 152 L N 4.318 125.541 121.223 -0.000 0.000 2.354 152 L HA 0.507 4.847 4.340 0.000 0.000 0.269 152 L C 0.060 176.936 176.870 0.009 0.000 1.005 152 L CA -1.265 53.574 54.840 -0.002 0.000 0.819 152 L CB 1.666 43.718 42.059 -0.011 0.000 1.311 152 L HN 0.384 nan 8.230 nan 0.000 0.423 153 I N 1.429 122.002 120.570 0.006 0.000 2.754 153 I HA 0.122 4.292 4.170 0.000 0.000 0.285 153 I C 0.164 176.287 176.117 0.010 0.000 1.166 153 I CA 0.642 61.953 61.300 0.019 0.000 1.417 153 I CB 0.447 38.455 38.000 0.012 0.000 1.382 153 I HN 0.607 nan 8.210 nan 0.000 0.588 154 E N 1.994 122.218 120.200 0.041 0.000 2.390 154 E HA 0.678 5.028 4.350 0.000 0.000 0.277 154 E C -0.804 175.762 176.600 -0.057 0.000 0.939 154 E CA -0.742 55.641 56.400 -0.028 0.000 0.769 154 E CB 2.348 32.093 29.700 0.076 0.000 1.251 154 E HN 0.723 nan 8.360 nan 0.000 0.450 155 G N -0.010 108.616 108.800 -0.291 0.000 2.818 155 G HA2 0.639 4.599 3.960 0.000 0.000 0.286 155 G HA3 0.639 4.599 3.960 0.000 0.000 0.286 155 G C -1.518 173.027 174.900 -0.592 0.000 1.364 155 G CA -0.411 44.510 45.100 -0.298 0.000 0.938 155 G HN 0.557 nan 8.290 nan 0.000 0.490 156 C N 0.159 119.246 119.300 -0.355 0.000 2.985 156 C HA 0.488 4.948 4.460 0.000 0.000 0.332 156 C C 0.855 175.853 174.990 0.013 0.000 1.164 156 C CA -0.529 58.359 59.018 -0.216 0.000 1.347 156 C CB 0.961 28.623 27.740 -0.129 0.000 1.764 156 C HN 0.639 nan 8.230 nan 0.000 0.489 157 L N 3.113 124.331 121.223 -0.009 0.000 2.313 157 L HA 0.140 4.480 4.340 0.000 0.000 0.214 157 L C 2.306 179.195 176.870 0.032 0.000 1.119 157 L CA 1.651 56.487 54.840 -0.007 0.000 0.809 157 L CB -0.314 41.710 42.059 -0.059 0.000 0.933 157 L HN 0.804 nan 8.230 nan 0.000 0.449 158 S N -1.347 114.401 115.700 0.079 0.000 2.593 158 S HA 0.170 4.640 4.470 0.000 0.000 0.217 158 S C 0.177 174.674 174.600 -0.172 0.000 0.966 158 S CA 0.045 58.227 58.200 -0.029 0.000 0.914 158 S CB -0.177 63.008 63.200 -0.025 0.000 0.776 158 S HN 0.236 nan 8.310 nan 0.000 0.523 159 F N 1.599 121.614 119.950 0.109 0.000 2.622 159 F HA 0.354 4.881 4.527 0.000 0.000 0.338 159 F C -2.768 173.092 175.800 0.100 0.000 1.334 159 F CA -2.361 55.724 58.000 0.142 0.000 1.179 159 F CB 0.806 39.948 39.000 0.237 0.000 1.471 159 F HN -0.149 nan 8.300 nan 0.000 0.576 160 P HA 0.048 nan 4.420 nan 0.000 0.261 160 P C 1.035 178.423 177.300 0.147 0.000 1.173 160 P CA 1.518 64.696 63.100 0.129 0.000 0.760 160 P CB 0.691 32.446 31.700 0.092 0.000 0.783 161 G N 2.304 111.174 108.800 0.117 0.000 2.245 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 161 G C 0.161 175.134 174.900 0.120 0.000 0.985 161 G CA -0.065 45.097 45.100 0.103 0.000 0.625 161 G HN 0.492 nan 8.290 nan 0.000 0.536 162 I N 0.850 121.526 120.570 0.178 0.000 2.428 162 I HA 0.664 4.834 4.170 0.000 0.000 0.296 162 I C 0.248 176.486 176.117 0.201 0.000 0.985 162 I CA -0.369 61.039 61.300 0.181 0.000 1.260 162 I CB 1.690 39.828 38.000 0.230 0.000 1.389 162 I HN 0.137 nan 8.210 nan 0.000 0.484 163 E N 2.971 123.258 120.200 0.146 0.000 2.363 163 E HA 0.713 5.063 4.350 0.000 0.000 0.281 163 E C -1.134 175.521 176.600 0.092 0.000 0.953 163 E CA -0.804 55.685 56.400 0.149 0.000 0.778 163 E CB 2.577 32.324 29.700 0.078 0.000 1.220 163 E HN 0.795 nan 8.360 nan 0.000 0.431 164 G N 1.921 110.793 108.800 0.120 0.000 2.377 164 G HA2 0.198 4.158 3.960 0.000 0.000 0.297 164 G HA3 0.198 4.158 3.960 0.000 0.000 0.297 164 G C -1.538 173.386 174.900 0.040 0.000 1.547 164 G CA -0.975 44.138 45.100 0.022 0.000 0.833 164 G HN 0.275 nan 8.290 nan 0.000 0.583 165 K N -0.234 120.164 120.400 -0.003 0.000 2.350 165 K HA 0.556 4.876 4.320 0.000 0.000 0.279 165 K C -0.314 176.278 176.600 -0.013 0.000 1.027 165 K CA -0.318 55.970 56.287 0.001 0.000 0.969 165 K CB 1.719 34.212 32.500 -0.012 0.000 0.954 165 K HN 0.259 nan 8.250 nan 0.000 0.474 166 V N 2.053 121.975 119.914 0.014 0.000 2.789 166 V HA 0.187 4.307 4.120 0.000 0.000 0.311 166 V C -0.704 175.391 176.094 0.002 0.000 1.073 166 V CA -0.856 61.446 62.300 0.003 0.000 0.921 166 V CB 1.964 33.819 31.823 0.055 0.000 1.009 166 V HN 0.754 nan 8.190 nan 0.000 0.426 167 E N 4.241 124.434 120.200 -0.011 0.000 2.109 167 E HA 0.563 4.913 4.350 0.000 0.000 0.278 167 E C -0.842 175.756 176.600 -0.002 0.000 0.954 167 E CA -0.543 55.852 56.400 -0.008 0.000 0.779 167 E CB 0.851 30.543 29.700 -0.014 0.000 1.093 167 E HN 0.563 nan 8.360 nan 0.000 0.401 168 R N 3.833 124.335 120.500 0.002 0.000 2.837 168 R HA 0.453 4.793 4.340 0.000 0.000 0.271 168 R C -2.659 173.643 176.300 0.004 0.000 0.993 168 R CA -2.424 53.681 56.100 0.007 0.000 0.931 168 R CB 1.236 31.545 30.300 0.014 0.000 1.206 168 R HN 0.356 nan 8.270 nan 0.000 0.474 169 P HA -0.094 nan 4.420 nan 0.000 0.266 169 P C 0.559 177.857 177.300 -0.004 0.000 1.193 169 P CA 0.323 63.423 63.100 -0.000 0.000 0.770 169 P CB 0.736 32.436 31.700 -0.001 0.000 0.836 170 S N 2.528 118.225 115.700 -0.006 0.000 2.414 170 S HA 0.033 4.503 4.470 0.000 0.000 0.227 170 S C 0.627 175.222 174.600 -0.009 0.000 1.022 170 S CA 0.593 58.790 58.200 -0.006 0.000 0.958 170 S CB -0.430 62.768 63.200 -0.003 0.000 0.797 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 I N 1.822 122.384 120.570 -0.014 0.000 2.608 171 I HA 0.517 4.687 4.170 0.000 0.000 0.295 171 I C -1.171 174.918 176.117 -0.046 0.000 1.049 171 I CA -1.095 60.191 61.300 -0.024 0.000 1.063 171 I CB 2.445 40.435 38.000 -0.016 0.000 1.248 171 I HN 0.134 nan 8.210 nan 0.000 0.424 172 V N 1.238 121.103 119.914 -0.082 0.000 2.876 172 V HA 0.623 4.743 4.120 0.000 0.000 0.312 172 V C -0.451 175.549 176.094 -0.156 0.000 1.085 172 V CA -0.661 61.562 62.300 -0.127 0.000 0.945 172 V CB 1.692 33.399 31.823 -0.192 0.000 1.017 172 V HN 0.672 nan 8.190 nan 0.000 0.428 173 S N 3.744 119.362 115.700 -0.136 0.000 2.422 173 S HA 0.757 5.227 4.470 0.000 0.000 0.308 173 S C -0.357 174.147 174.600 -0.159 0.000 1.097 173 S CA -0.630 57.502 58.200 -0.114 0.000 1.099 173 S CB 0.071 63.233 63.200 -0.064 0.000 0.976 173 S HN 0.961 nan 8.310 nan 0.000 0.471 174 I N 2.324 122.790 120.570 -0.173 0.000 2.910 174 I HA 0.879 5.049 4.170 0.000 0.000 0.310 174 I C -0.500 175.625 176.117 0.013 0.000 1.043 174 I CA -0.830 60.362 61.300 -0.180 0.000 1.053 174 I CB 2.361 40.081 38.000 -0.466 0.000 1.242 174 I HN 0.555 nan 8.210 nan 0.000 0.452 175 S N 3.315 119.064 115.700 0.081 0.000 2.557 175 S HA 0.761 5.231 4.470 0.000 0.000 0.291 175 S C -0.973 173.793 174.600 0.277 0.000 1.116 175 S CA -0.474 57.796 58.200 0.115 0.000 0.992 175 S CB 1.344 64.553 63.200 0.014 0.000 1.028 175 S HN 0.936 nan 8.310 nan 0.000 0.484 176 Y N 0.218 120.568 120.300 0.083 0.000 2.715 176 Y HA 0.835 5.385 4.550 0.000 0.000 0.331 176 Y C -2.071 173.843 175.900 0.025 0.000 1.197 176 Y CA -1.926 56.296 58.100 0.203 0.000 1.079 176 Y CB 0.531 39.253 38.460 0.437 0.000 1.298 176 Y HN 0.598 nan 8.280 nan 0.000 0.477 177 Y N 1.028 121.482 120.300 0.257 0.000 2.446 177 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 177 Y C -0.253 175.761 175.900 0.190 0.000 0.984 177 Y CA -0.956 57.210 58.100 0.111 0.000 1.058 177 Y CB 1.472 40.020 38.460 0.147 0.000 1.220 177 Y HN 0.753 nan 8.280 nan 0.000 0.455 178 D N 0.394 120.915 120.400 0.202 0.000 2.440 178 D HA 0.064 4.704 4.640 0.000 0.000 0.269 178 D C 1.003 177.406 176.300 0.172 0.000 1.249 178 D CA -0.361 53.724 54.000 0.142 0.000 1.055 178 D CB 0.573 41.411 40.800 0.063 0.000 1.104 178 D HN 0.522 nan 8.370 nan 0.000 0.561 179 I N -0.790 119.855 120.570 0.124 0.000 2.657 179 I HA -0.234 3.936 4.170 0.000 0.000 0.261 179 I C 0.608 176.805 176.117 0.134 0.000 1.212 179 I CA 1.208 62.598 61.300 0.150 0.000 1.453 179 I CB -0.380 37.678 38.000 0.096 0.000 1.092 179 I HN 0.300 nan 8.210 nan 0.000 0.452 180 N N -0.203 118.468 118.700 -0.048 0.000 2.205 180 N HA 0.289 5.029 4.740 0.000 0.000 0.201 180 N C 0.873 175.903 175.510 -0.800 0.000 1.128 180 N CA 0.652 53.525 53.050 -0.294 0.000 0.867 180 N CB 1.183 39.474 38.487 -0.327 0.000 0.996 180 N HN 0.235 nan 8.380 nan 0.000 0.503 181 G N -0.241 108.017 108.800 -0.904 0.000 2.144 181 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 181 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 181 G C -0.849 173.743 174.900 -0.514 0.000 0.988 181 G CA -0.490 43.752 45.100 -1.431 0.000 0.659 181 G HN 0.223 nan 8.290 nan 0.000 0.522 182 Y N 0.710 120.977 120.300 -0.056 0.000 2.327 182 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 182 Y C 0.948 176.838 175.900 -0.016 0.000 1.035 182 Y CA -1.283 56.814 58.100 -0.006 0.000 1.165 182 Y CB 0.972 39.409 38.460 -0.039 0.000 1.181 182 Y HN 0.152 nan 8.280 nan 0.000 0.494 183 K N 3.277 123.641 120.400 -0.060 0.000 2.485 183 K HA 0.061 4.381 4.320 0.000 0.000 0.277 183 K C -0.707 175.662 176.600 -0.386 0.000 0.990 183 K CA 0.303 56.287 56.287 -0.505 0.000 0.994 183 K CB 0.246 32.450 32.500 -0.494 0.000 0.906 183 K HN 0.730 nan 8.250 nan 0.000 0.488 184 H N 2.483 121.181 119.070 -0.620 0.000 2.821 184 H HA 0.352 4.908 4.556 0.000 0.000 0.373 184 H C -1.171 173.961 175.328 -0.328 0.000 1.165 184 H CA -1.018 54.729 56.048 -0.501 0.000 1.154 184 H CB 1.555 30.866 29.762 -0.752 0.000 1.765 184 H HN 0.200 nan 8.280 nan 0.000 0.549 185 L N 2.110 123.306 121.223 -0.045 0.000 2.341 185 L HA 0.431 4.771 4.340 0.000 0.000 0.278 185 L C -0.329 176.597 176.870 0.094 0.000 1.005 185 L CA -0.200 54.646 54.840 0.011 0.000 0.818 185 L CB 1.602 43.640 42.059 -0.036 0.000 1.259 185 L HN 0.527 nan 8.230 nan 0.000 0.418 186 K N 2.650 123.121 120.400 0.118 0.000 2.551 186 K HA 0.648 4.968 4.320 0.000 0.000 0.269 186 K C -1.682 174.937 176.600 0.031 0.000 0.949 186 K CA -0.687 55.672 56.287 0.121 0.000 0.849 186 K CB 2.147 34.799 32.500 0.253 0.000 1.411 186 K HN 0.320 nan 8.250 nan 0.000 0.432 187 I N 4.233 124.814 120.570 0.019 0.000 2.362 187 I HA 0.326 4.496 4.170 0.000 0.000 0.289 187 I C -0.588 175.521 176.117 -0.013 0.000 0.994 187 I CA -0.543 60.746 61.300 -0.018 0.000 1.158 187 I CB 1.140 39.136 38.000 -0.007 0.000 1.315 187 I HN 0.487 nan 8.210 nan 0.000 0.451 188 L N 6.629 127.820 121.223 -0.054 0.000 2.295 188 L HA 0.467 4.807 4.340 0.000 0.000 0.285 188 L C 0.157 177.032 176.870 0.009 0.000 1.035 188 L CA -0.553 54.280 54.840 -0.010 0.000 0.806 188 L CB 1.594 43.610 42.059 -0.072 0.000 1.214 188 L HN 0.529 nan 8.230 nan 0.000 0.426 189 K N 0.850 121.289 120.400 0.065 0.000 2.313 189 K HA 0.762 5.082 4.320 0.000 0.000 0.235 189 K C 0.432 177.084 176.600 0.087 0.000 1.035 189 K CA -0.051 56.271 56.287 0.057 0.000 0.868 189 K CB 1.689 34.224 32.500 0.057 0.000 1.232 189 K HN 0.675 nan 8.250 nan 0.000 0.459 190 G N 1.169 110.000 108.800 0.052 0.000 2.594 190 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 190 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 190 G C 0.983 175.886 174.900 0.004 0.000 1.273 190 G CA 0.355 45.480 45.100 0.041 0.000 0.974 190 G HN 0.547 nan 8.290 nan 0.000 0.552 191 I N 0.469 121.018 120.570 -0.036 0.000 2.185 191 I HA -0.236 3.934 4.170 0.000 0.000 0.246 191 I C 2.373 178.355 176.117 -0.225 0.000 1.088 191 I CA 2.641 63.846 61.300 -0.159 0.000 1.347 191 I CB -1.510 36.344 38.000 -0.243 0.000 1.041 191 I HN 0.505 nan 8.210 nan 0.000 0.415 192 H N 0.236 119.303 119.070 -0.005 0.000 2.363 192 H HA -0.063 4.493 4.556 0.000 0.000 0.301 192 H C 2.579 177.835 175.328 -0.121 0.000 1.074 192 H CA 1.614 57.680 56.048 0.031 0.000 1.354 192 H CB -0.064 29.875 29.762 0.296 0.000 1.397 192 H HN 0.283 nan 8.280 nan 0.000 0.516 193 S N 0.314 116.042 115.700 0.047 0.000 2.383 193 S HA -0.184 4.286 4.470 0.000 0.000 0.229 193 S C 2.302 176.858 174.600 -0.073 0.000 1.030 193 S CA 1.264 59.448 58.200 -0.026 0.000 1.002 193 S CB 0.073 63.266 63.200 -0.012 0.000 0.829 193 S HN 0.183 nan 8.310 nan 0.000 0.467 194 R N 1.467 121.892 120.500 -0.125 0.000 2.064 194 R HA 0.091 4.431 4.340 0.000 0.000 0.228 194 R C 2.120 178.290 176.300 -0.216 0.000 1.144 194 R CA 1.796 57.815 56.100 -0.135 0.000 0.932 194 R CB -1.101 29.120 30.300 -0.132 0.000 0.833 194 R HN 0.414 nan 8.270 nan 0.000 0.429 195 I N 0.717 121.032 120.570 -0.425 0.000 2.194 195 I HA -0.270 3.900 4.170 0.000 0.000 0.246 195 I C 2.295 178.074 176.117 -0.563 0.000 1.093 195 I CA 1.218 62.164 61.300 -0.589 0.000 1.355 195 I CB -1.396 35.995 38.000 -1.014 0.000 1.046 195 I HN 0.117 nan 8.210 nan 0.000 0.413 196 F N 1.927 121.369 119.950 -0.845 0.000 2.065 196 F HA -0.290 4.237 4.527 0.000 0.000 0.298 196 F C 2.745 178.452 175.800 -0.156 0.000 1.112 196 F CA 2.000 59.680 58.000 -0.533 0.000 1.212 196 F CB -0.371 38.395 39.000 -0.391 0.000 0.975 196 F HN 0.123 nan 8.300 nan 0.000 0.476 197 Q N -1.346 118.515 119.800 0.101 0.000 2.124 197 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 197 Q C 2.092 178.116 176.000 0.038 0.000 0.977 197 Q CA 1.829 57.707 55.803 0.126 0.000 0.850 197 Q CB -0.502 28.308 28.738 0.121 0.000 0.901 197 Q HN 0.658 nan 8.270 nan 0.000 0.429 198 H N 0.751 119.759 119.070 -0.104 0.000 2.293 198 H HA -0.118 4.438 4.556 0.000 0.000 0.300 198 H C 1.811 177.099 175.328 -0.067 0.000 1.082 198 H CA 1.691 57.674 56.048 -0.108 0.000 1.308 198 H CB 0.375 30.044 29.762 -0.155 0.000 1.375 198 H HN 0.124 nan 8.280 nan 0.000 0.495 199 E N -0.039 120.224 120.200 0.104 0.000 2.152 199 E HA -0.154 4.196 4.350 0.000 0.000 0.192 199 E C 2.068 178.660 176.600 -0.013 0.000 0.983 199 E CA 0.484 56.953 56.400 0.115 0.000 0.818 199 E CB -0.514 29.208 29.700 0.037 0.000 0.758 199 E HN 0.489 nan 8.360 nan 0.000 0.467 200 F N 2.809 122.548 119.950 -0.352 0.000 2.134 200 F HA -0.181 4.346 4.527 0.000 0.000 0.299 200 F C 1.626 177.341 175.800 -0.141 0.000 1.097 200 F CA 1.453 59.259 58.000 -0.323 0.000 1.264 200 F CB -0.026 38.729 39.000 -0.407 0.000 1.001 200 F HN -0.123 nan 8.300 nan 0.000 0.479 201 D N -0.868 119.430 120.400 -0.169 0.000 2.149 201 D HA -0.198 4.442 4.640 0.000 0.000 0.198 201 D C 2.297 178.426 176.300 -0.286 0.000 0.990 201 D CA 1.343 55.184 54.000 -0.264 0.000 0.839 201 D CB -0.580 40.062 40.800 -0.264 0.000 0.948 201 D HN 0.399 nan 8.370 nan 0.000 0.460 202 H N 0.267 119.219 119.070 -0.197 0.000 2.387 202 H HA -0.055 4.501 4.556 0.000 0.000 0.299 202 H C 2.220 177.451 175.328 -0.161 0.000 1.099 202 H CA 0.704 56.669 56.048 -0.139 0.000 1.315 202 H CB -0.195 29.512 29.762 -0.090 0.000 1.380 202 H HN 0.218 nan 8.280 nan 0.000 0.513 203 L N 0.391 121.545 121.223 -0.115 0.000 2.456 203 L HA -0.103 4.237 4.340 0.000 0.000 0.224 203 L C 1.113 177.853 176.870 -0.216 0.000 1.148 203 L CA 0.665 55.403 54.840 -0.171 0.000 0.825 203 L CB -0.127 41.793 42.059 -0.232 0.000 0.937 203 L HN 0.213 nan 8.230 nan 0.000 0.450 204 N N -0.317 118.225 118.700 -0.264 0.000 2.200 204 N HA 0.116 4.856 4.740 0.000 0.000 0.224 204 N C 1.230 176.662 175.510 -0.130 0.000 1.179 204 N CA 0.848 53.767 53.050 -0.218 0.000 0.877 204 N CB 1.400 39.709 38.487 -0.297 0.000 1.072 204 N HN 0.296 nan 8.380 nan 0.000 0.519 205 G N 0.850 109.591 108.800 -0.099 0.000 2.162 205 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 205 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 205 G C 0.155 175.013 174.900 -0.071 0.000 0.976 205 G CA 0.547 45.614 45.100 -0.056 0.000 0.655 205 G HN 0.294 nan 8.290 nan 0.000 0.533 206 T N 1.458 115.934 114.554 -0.130 0.000 2.817 206 T HA 0.603 4.953 4.350 0.000 0.000 0.293 206 T C -0.002 174.559 174.700 -0.233 0.000 0.964 206 T CA -0.188 61.824 62.100 -0.146 0.000 1.085 206 T CB 1.698 70.478 68.868 -0.148 0.000 0.921 206 T HN 0.165 nan 8.240 nan 0.000 0.502 207 L N 3.510 124.640 121.223 -0.154 0.000 2.334 207 L HA 0.454 4.794 4.340 0.000 0.000 0.272 207 L C 1.001 177.781 176.870 -0.152 0.000 1.020 207 L CA -0.945 53.819 54.840 -0.127 0.000 0.812 207 L CB 0.800 42.913 42.059 0.090 0.000 1.264 207 L HN 0.703 nan 8.230 nan 0.000 0.439 208 F N 1.477 121.157 119.950 -0.451 0.000 2.604 208 F HA 0.005 4.532 4.527 0.000 0.000 0.298 208 F C 1.604 177.195 175.800 -0.347 0.000 1.131 208 F CA 0.670 58.435 58.000 -0.392 0.000 1.457 208 F CB -1.212 37.596 39.000 -0.321 0.000 1.095 208 F HN 0.444 nan 8.300 nan 0.000 0.574 209 I N -1.081 119.014 120.570 -0.791 0.000 2.546 209 I HA -0.141 4.029 4.170 0.000 0.000 0.255 209 I C 1.268 177.148 176.117 -0.395 0.000 1.163 209 I CA 1.374 62.221 61.300 -0.754 0.000 1.457 209 I CB -0.791 36.794 38.000 -0.693 0.000 1.092 209 I HN -0.063 nan 8.210 nan 0.000 0.434 210 D N 1.939 122.180 120.400 -0.265 0.000 2.264 210 D HA -0.015 4.625 4.640 0.000 0.000 0.208 210 D C 0.776 176.986 176.300 -0.149 0.000 0.966 210 D CA 0.997 54.898 54.000 -0.165 0.000 0.864 210 D CB 0.002 40.737 40.800 -0.109 0.000 0.933 210 D HN 0.568 nan 8.370 nan 0.000 0.499 214 Q N 1.259 121.018 119.800 -0.069 0.000 2.472 214 Q HA 0.043 4.383 4.340 0.000 0.000 0.208 214 Q C 1.038 177.002 176.000 -0.060 0.000 0.958 214 Q CA 0.950 56.712 55.803 -0.068 0.000 0.932 214 Q CB -0.011 28.694 28.738 -0.054 0.000 1.007 214 Q HN 0.648 nan 8.270 nan 0.000 0.508 215 V N 1.238 121.119 119.914 -0.055 0.000 2.446 215 V HA -0.148 3.972 4.120 0.000 0.000 0.244 215 V C 1.365 177.426 176.094 -0.055 0.000 1.039 215 V CA 1.814 64.086 62.300 -0.046 0.000 1.045 215 V CB -0.099 31.703 31.823 -0.036 0.000 0.681 215 V HN 0.305 nan 8.190 nan 0.000 0.459 216 D N -0.562 119.795 120.400 -0.071 0.000 2.234 216 D HA -0.075 4.565 4.640 0.000 0.000 0.205 216 D C 2.194 178.427 176.300 -0.111 0.000 0.962 216 D CA 0.552 54.502 54.000 -0.083 0.000 0.855 216 D CB -0.105 40.638 40.800 -0.094 0.000 0.951 216 D HN 0.150 nan 8.370 nan 0.000 0.500 217 K N 1.012 121.337 120.400 -0.125 0.000 2.057 217 K HA -0.139 4.181 4.320 0.000 0.000 0.207 217 K C 1.958 178.502 176.600 -0.093 0.000 1.049 217 K CA 0.888 57.091 56.287 -0.140 0.000 0.931 217 K CB -0.070 32.350 32.500 -0.134 0.000 0.714 217 K HN 0.064 nan 8.250 nan 0.000 0.440 218 K N 1.434 121.793 120.400 -0.068 0.000 2.025 218 K HA -0.108 4.212 4.320 0.000 0.000 0.207 218 K C 1.962 178.539 176.600 -0.038 0.000 1.049 218 K CA 1.469 57.729 56.287 -0.045 0.000 0.933 218 K CB -0.147 32.332 32.500 -0.035 0.000 0.714 218 K HN -0.147 nan 8.250 nan 0.000 0.438 219 K N 0.321 120.696 120.400 -0.042 0.000 2.281 219 K HA -0.080 4.240 4.320 0.000 0.000 0.203 219 K C 1.118 177.702 176.600 -0.026 0.000 1.046 219 K CA 1.193 57.462 56.287 -0.030 0.000 0.938 219 K CB 0.071 32.552 32.500 -0.031 0.000 0.737 219 K HN 0.188 nan 8.250 nan 0.000 0.458 220 V N 0.854 120.743 119.914 -0.043 0.000 3.528 220 V HA 0.061 4.181 4.120 0.000 0.000 0.294 220 V C 2.065 178.147 176.094 -0.020 0.000 1.404 220 V CA -0.046 62.232 62.300 -0.037 0.000 1.065 220 V CB -0.129 31.645 31.823 -0.082 0.000 0.904 220 V HN 0.253 nan 8.190 nan 0.000 0.435 221 R N 1.380 121.868 120.500 -0.019 0.000 2.082 221 R HA -0.141 4.199 4.340 0.000 0.000 0.234 221 R C -0.334 175.982 176.300 0.028 0.000 1.136 221 R CA 2.390 58.489 56.100 -0.001 0.000 0.935 221 R CB -1.393 28.904 30.300 -0.005 0.000 0.842 221 R HN 0.400 nan 8.270 nan 0.000 0.430 222 P HA -0.212 nan 4.420 nan 0.000 0.216 222 P C 0.789 178.123 177.300 0.056 0.000 1.167 222 P CA 1.932 65.054 63.100 0.037 0.000 0.914 222 P CB -0.165 31.552 31.700 0.029 0.000 0.793 223 K N -1.372 119.064 120.400 0.059 0.000 2.103 223 K HA -0.151 4.169 4.320 0.000 0.000 0.207 223 K C 1.953 178.629 176.600 0.126 0.000 1.048 223 K CA 1.074 57.412 56.287 0.085 0.000 0.930 223 K CB -0.709 31.840 32.500 0.082 0.000 0.716 223 K HN 0.033 nan 8.250 nan 0.000 0.444 224 L N 1.756 123.055 121.223 0.126 0.000 2.056 224 L HA -0.166 4.174 4.340 0.000 0.000 0.207 224 L C 1.755 178.760 176.870 0.225 0.000 1.078 224 L CA 1.656 56.619 54.840 0.205 0.000 0.749 224 L CB -0.982 41.159 42.059 0.137 0.000 0.901 224 L HN 0.210 nan 8.230 nan 0.000 0.433 225 N N -0.448 118.336 118.700 0.140 0.000 2.084 225 N HA -0.168 4.572 4.740 0.000 0.000 0.190 225 N C 1.653 177.222 175.510 0.097 0.000 1.030 225 N CA 0.936 54.051 53.050 0.108 0.000 0.849 225 N CB -0.160 38.370 38.487 0.072 0.000 1.012 225 N HN 0.342 nan 8.380 nan 0.000 0.423 226 E N 0.792 121.047 120.200 0.091 0.000 2.095 226 E HA -0.214 4.136 4.350 0.000 0.000 0.212 226 E C 2.025 178.682 176.600 0.095 0.000 1.044 226 E CA 1.078 57.528 56.400 0.083 0.000 0.857 226 E CB -0.440 29.309 29.700 0.082 0.000 0.764 226 E HN 0.200 nan 8.360 nan 0.000 0.462 227 L N 0.478 121.779 121.223 0.130 0.000 2.131 227 L HA -0.144 4.196 4.340 0.000 0.000 0.210 227 L C 2.368 179.294 176.870 0.093 0.000 1.092 227 L CA 1.098 56.017 54.840 0.133 0.000 0.759 227 L CB -0.397 41.789 42.059 0.211 0.000 0.903 227 L HN 0.130 nan 8.230 nan 0.000 0.435 228 I N -1.576 119.042 120.570 0.079 0.000 2.202 228 I HA -0.253 3.917 4.170 0.000 0.000 0.242 228 I C 2.515 178.680 176.117 0.079 0.000 1.091 228 I CA 0.682 61.995 61.300 0.022 0.000 1.368 228 I CB -0.356 37.651 38.000 0.012 0.000 1.058 228 I HN 0.174 nan 8.210 nan 0.000 0.410 229 R N 1.014 121.556 120.500 0.070 0.000 2.097 229 R HA -0.197 4.143 4.340 0.000 0.000 0.236 229 R C 1.888 178.223 176.300 0.059 0.000 1.135 229 R CA 1.834 57.969 56.100 0.058 0.000 0.934 229 R CB -1.245 29.084 30.300 0.047 0.000 0.846 229 R HN 0.374 nan 8.270 nan 0.000 0.431 230 D N -0.084 120.356 120.400 0.066 0.000 2.149 230 D HA -0.211 4.429 4.640 0.000 0.000 0.194 230 D C 1.809 178.145 176.300 0.060 0.000 1.001 230 D CA 1.263 55.297 54.000 0.056 0.000 0.849 230 D CB -0.453 40.386 40.800 0.065 0.000 0.939 230 D HN 0.336 nan 8.370 nan 0.000 0.449 231 Y N 1.225 121.508 120.300 -0.028 0.000 2.314 231 Y HA -0.113 4.437 4.550 0.000 0.000 0.293 231 Y C 1.813 177.703 175.900 -0.015 0.000 1.129 231 Y CA 1.081 59.157 58.100 -0.039 0.000 1.201 231 Y CB 0.226 38.637 38.460 -0.083 0.000 0.999 231 Y HN -0.268 nan 8.280 nan 0.000 0.541 232 K N 0.719 121.128 120.400 0.015 0.000 2.217 232 K HA 0.074 4.394 4.320 0.000 0.000 0.202 232 K C 1.948 178.497 176.600 -0.085 0.000 1.051 232 K CA 0.895 57.157 56.287 -0.042 0.000 0.952 232 K CB -0.783 31.740 32.500 0.040 0.000 0.736 232 K HN 0.383 nan 8.250 nan 0.000 0.453 233 A N 0.566 123.342 122.820 -0.073 0.000 2.264 233 A HA -0.067 4.253 4.320 0.000 0.000 0.207 233 A C 1.957 179.451 177.584 -0.150 0.000 1.196 233 A CA 1.209 53.198 52.037 -0.079 0.000 0.778 233 A CB -0.729 18.244 19.000 -0.046 0.000 0.779 233 A HN 0.189 nan 8.150 nan 0.000 0.483 234 T N -0.599 113.787 114.554 -0.280 0.000 2.962 234 T HA -0.009 4.341 4.350 0.000 0.000 0.270 234 T C 0.899 175.372 174.700 -0.378 0.000 1.088 234 T CA 0.885 62.749 62.100 -0.394 0.000 1.127 234 T CB -0.251 68.153 68.868 -0.773 0.000 0.883 234 T HN 0.652 nan 8.240 nan 0.000 0.493 235 H N -0.554 118.383 119.070 -0.221 0.000 2.915 235 H HA 0.656 5.212 4.556 0.000 0.000 0.298 235 H C -0.035 175.237 175.328 -0.092 0.000 1.516 235 H CA -0.429 55.535 56.048 -0.139 0.000 1.480 235 H CB 1.859 31.547 29.762 -0.123 0.000 1.847 235 H HN 0.250 nan 8.280 nan 0.000 0.806 236 S N 0.000 115.767 115.700 0.111 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.223 58.200 0.039 0.000 1.107 236 S CB 0.000 63.204 63.200 0.006 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517