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_J 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 0.000 176.597 176.600 -0.005 0.000 0.988 66 K CA 0.000 56.289 56.287 0.003 0.000 0.838 66 K CB 0.000 32.502 32.500 0.003 0.000 1.064 67 I N 4.219 124.786 120.570 -0.006 0.000 2.529 67 I HA 0.394 4.564 4.170 0.000 0.000 0.284 67 I C 0.047 176.156 176.117 -0.014 0.000 1.082 67 I CA -0.357 60.932 61.300 -0.018 0.000 1.406 67 I CB 0.656 38.647 38.000 -0.016 0.000 1.405 67 I HN 0.415 nan 8.210 nan 0.000 0.548 68 V N 5.933 125.831 119.914 -0.028 0.000 2.834 68 V HA 0.638 4.758 4.120 0.000 0.000 0.313 68 V C -0.556 175.514 176.094 -0.041 0.000 1.060 68 V CA -0.534 61.755 62.300 -0.018 0.000 0.989 68 V CB 1.664 33.479 31.823 -0.014 0.000 1.041 68 V HN 0.846 nan 8.190 nan 0.000 0.459 69 K N 2.490 122.863 120.400 -0.045 0.000 2.400 69 K HA 0.429 4.749 4.320 0.000 0.000 0.246 69 K C -1.460 175.026 176.600 -0.190 0.000 0.995 69 K CA -0.836 55.388 56.287 -0.105 0.000 0.840 69 K CB 2.125 34.591 32.500 -0.057 0.000 1.293 69 K HN 0.807 nan 8.250 nan 0.000 0.445 70 Y N 3.114 123.107 120.300 -0.511 0.000 2.597 70 Y HA 0.038 4.588 4.550 -0.000 0.000 0.336 70 Y C -1.950 173.708 175.900 -0.403 0.000 1.216 70 Y CA -0.910 56.856 58.100 -0.557 0.000 1.463 70 Y CB 0.681 38.530 38.460 -1.019 0.000 1.303 70 Y HN 0.319 nan 8.280 nan 0.000 0.576 71 P HA 0.079 nan 4.420 nan 0.000 0.239 71 P C -1.057 175.698 177.300 -0.909 0.000 1.880 71 P CA -0.302 62.087 63.100 -1.186 0.000 1.088 71 P CB 0.060 30.928 31.700 -1.386 0.000 1.721 72 D N 2.784 122.723 120.400 -0.767 0.000 2.472 72 D HA -0.028 4.612 4.640 0.000 0.000 0.248 72 D C -1.064 175.081 176.300 -0.259 0.000 1.174 72 D CA -1.101 52.593 54.000 -0.509 0.000 0.883 72 D CB 1.116 41.818 40.800 -0.164 0.000 1.149 72 D HN 0.149 nan 8.370 nan 0.000 0.488 73 P HA -0.060 nan 4.420 nan 0.000 0.239 73 P C 1.716 178.988 177.300 -0.048 0.000 1.184 73 P CA 0.220 63.258 63.100 -0.103 0.000 0.760 73 P CB 0.262 31.917 31.700 -0.075 0.000 0.884 74 I N -0.492 120.056 120.570 -0.035 0.000 2.315 74 I HA -0.196 3.974 4.170 0.000 0.000 0.248 74 I C 1.696 177.805 176.117 -0.013 0.000 1.117 74 I CA 0.939 62.228 61.300 -0.019 0.000 1.404 74 I CB -0.236 37.757 38.000 -0.013 0.000 1.071 74 I HN -0.193 nan 8.210 nan 0.000 0.419 75 L N 0.797 122.014 121.223 -0.010 0.000 2.549 75 L HA -0.107 4.233 4.340 0.000 0.000 0.230 75 L C 1.944 178.846 176.870 0.052 0.000 1.162 75 L CA 1.400 56.264 54.840 0.041 0.000 0.834 75 L CB -1.092 41.010 42.059 0.071 0.000 0.947 75 L HN 0.243 nan 8.230 nan 0.000 0.452 76 R N -1.114 119.395 120.500 0.015 0.000 2.437 76 R HA 0.230 4.570 4.340 0.000 0.000 0.257 76 R C 0.442 176.737 176.300 -0.009 0.000 0.927 76 R CA -0.076 56.030 56.100 0.010 0.000 1.078 76 R CB 0.367 30.671 30.300 0.007 0.000 1.161 76 R HN 0.308 nan 8.270 nan 0.000 0.529 77 R N 1.117 121.609 120.500 -0.012 0.000 2.637 77 R HA 0.200 4.540 4.340 0.000 0.000 0.269 77 R C 0.262 176.545 176.300 -0.029 0.000 1.089 77 R CA -0.537 55.552 56.100 -0.019 0.000 1.177 77 R CB 0.870 31.160 30.300 -0.017 0.000 1.091 77 R HN -0.160 nan 8.270 nan 0.000 0.540 78 R N 1.013 121.494 120.500 -0.032 0.000 2.242 78 R HA 0.079 4.419 4.340 0.000 0.000 0.334 78 R C -0.476 175.803 176.300 -0.036 0.000 1.071 78 R CA 0.103 56.177 56.100 -0.043 0.000 0.922 78 R CB 0.541 30.818 30.300 -0.037 0.000 1.023 78 R HN 0.518 nan 8.270 nan 0.000 0.458 79 S N 2.798 118.473 115.700 -0.043 0.000 2.566 79 S HA -0.010 4.460 4.470 0.000 0.000 0.280 79 S C -0.075 174.512 174.600 -0.022 0.000 1.343 79 S CA -0.037 58.143 58.200 -0.033 0.000 1.036 79 S CB 0.576 63.755 63.200 -0.036 0.000 0.866 79 S HN 0.578 nan 8.310 nan 0.000 0.526 80 E N 0.735 120.924 120.200 -0.018 0.000 2.227 80 E HA 0.226 4.576 4.350 0.000 0.000 0.268 80 E C -0.526 176.068 176.600 -0.010 0.000 0.990 80 E CA -0.625 55.768 56.400 -0.012 0.000 0.856 80 E CB 1.029 30.719 29.700 -0.016 0.000 1.159 80 E HN 0.528 nan 8.360 nan 0.000 0.401 81 E N 0.599 120.798 120.200 -0.001 0.000 2.413 81 E HA 0.042 4.392 4.350 0.000 0.000 0.263 81 E C -0.802 175.767 176.600 -0.052 0.000 1.015 81 E CA -0.134 56.266 56.400 -0.000 0.000 0.916 81 E CB 0.815 30.522 29.700 0.011 0.000 0.947 81 E HN 0.108 nan 8.360 nan 0.000 0.440 82 V N 3.054 122.910 119.914 -0.096 0.000 2.811 82 V HA 0.068 4.188 4.120 0.000 0.000 0.302 82 V C 1.185 177.124 176.094 -0.258 0.000 1.063 82 V CA 0.918 63.078 62.300 -0.233 0.000 1.088 82 V CB 1.267 32.857 31.823 -0.388 0.000 0.982 82 V HN 1.041 nan 8.190 nan 0.000 0.485 83 T N -1.432 112.965 114.554 -0.262 0.000 3.080 83 T HA 0.215 4.565 4.350 0.000 0.000 0.280 83 T C 0.248 174.891 174.700 -0.096 0.000 0.926 83 T CA -0.317 61.713 62.100 -0.118 0.000 0.883 83 T CB 0.082 68.926 68.868 -0.040 0.000 1.194 83 T HN 0.492 nan 8.240 nan 0.000 0.541 84 N N 1.733 120.283 118.700 -0.249 0.000 2.569 84 N HA 0.406 5.146 4.740 0.000 0.000 0.254 84 N C -1.756 173.634 175.510 -0.200 0.000 1.004 84 N CA -0.531 52.455 53.050 -0.106 0.000 0.904 84 N CB 0.942 39.388 38.487 -0.069 0.000 1.165 84 N HN 0.195 nan 8.380 nan 0.000 0.513 85 F N 1.953 121.867 119.950 -0.060 0.000 2.451 85 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 85 F C 0.866 176.638 175.800 -0.047 0.000 1.178 85 F CA -0.825 57.139 58.000 -0.059 0.000 1.210 85 F CB -0.055 38.886 39.000 -0.098 0.000 1.504 85 F HN 0.401 nan 8.300 nan 0.000 0.598 86 D N -1.323 119.126 120.400 0.080 0.000 3.374 86 D HA 0.228 4.868 4.640 0.000 0.000 0.259 86 D C 0.497 176.821 176.300 0.039 0.000 1.376 86 D CA -0.423 53.611 54.000 0.056 0.000 1.030 86 D CB 0.459 41.278 40.800 0.032 0.000 1.281 86 D HN -0.055 nan 8.370 nan 0.000 0.637 87 D N -0.867 119.549 120.400 0.026 0.000 2.144 87 D HA -0.066 4.574 4.640 0.000 0.000 0.207 87 D C 1.630 177.939 176.300 0.015 0.000 0.970 87 D CA 1.173 55.187 54.000 0.023 0.000 0.853 87 D CB -0.697 40.115 40.800 0.021 0.000 1.007 87 D HN 0.501 nan 8.370 nan 0.000 0.469 88 N N 1.437 120.139 118.700 0.004 0.000 2.049 88 N HA -0.210 4.529 4.740 0.000 0.000 0.198 88 N C 1.961 177.464 175.510 -0.010 0.000 1.030 88 N CA 1.263 54.310 53.050 -0.005 0.000 0.870 88 N CB -0.609 37.868 38.487 -0.016 0.000 1.045 88 N HN 0.115 nan 8.380 nan 0.000 0.434 89 L N -0.006 121.203 121.223 -0.023 0.000 2.042 89 L HA -0.164 4.176 4.340 0.000 0.000 0.210 89 L C 2.190 179.062 176.870 0.004 0.000 1.076 89 L CA 1.634 56.454 54.840 -0.034 0.000 0.749 89 L CB -0.371 41.645 42.059 -0.072 0.000 0.893 89 L HN 0.359 nan 8.230 nan 0.000 0.432 90 K N -0.741 119.674 120.400 0.025 0.000 2.147 90 K HA -0.228 4.092 4.320 0.000 0.000 0.205 90 K C 2.188 178.818 176.600 0.050 0.000 1.049 90 K CA 1.304 57.619 56.287 0.046 0.000 0.936 90 K CB -0.057 32.471 32.500 0.048 0.000 0.722 90 K HN 0.261 nan 8.250 nan 0.000 0.446 91 R N 0.452 120.973 120.500 0.035 0.000 2.057 91 R HA -0.080 4.260 4.340 0.000 0.000 0.229 91 R C 2.212 178.534 176.300 0.037 0.000 1.136 91 R CA 0.946 57.068 56.100 0.037 0.000 0.952 91 R CB -0.258 30.057 30.300 0.025 0.000 0.848 91 R HN -0.055 nan 8.270 nan 0.000 0.430 92 V N 0.316 120.240 119.914 0.017 0.000 2.222 92 V HA -0.335 3.785 4.120 0.000 0.000 0.252 92 V C 2.293 178.393 176.094 0.010 0.000 1.060 92 V CA 2.188 64.490 62.300 0.003 0.000 1.027 92 V CB -0.580 31.231 31.823 -0.019 0.000 0.644 92 V HN 0.203 nan 8.190 nan 0.000 0.448 93 V N -0.132 119.795 119.914 0.021 0.000 2.380 93 V HA -0.332 3.788 4.120 0.000 0.000 0.251 93 V C 2.575 178.744 176.094 0.126 0.000 1.063 93 V CA 2.590 64.913 62.300 0.039 0.000 1.055 93 V CB -0.848 31.025 31.823 0.084 0.000 0.657 93 V HN 0.530 nan 8.190 nan 0.000 0.455 94 R N 0.701 121.290 120.500 0.148 0.000 2.090 94 R HA -0.059 4.281 4.340 0.000 0.000 0.228 94 R C 1.421 177.831 176.300 0.182 0.000 1.110 94 R CA 1.041 57.269 56.100 0.212 0.000 0.973 94 R CB -0.200 30.187 30.300 0.145 0.000 0.869 94 R HN 0.502 nan 8.270 nan 0.000 0.440 98 D N 1.667 122.261 120.400 0.324 0.000 2.103 98 D HA -0.107 4.533 4.640 0.000 0.000 0.190 98 D C 1.331 177.757 176.300 0.210 0.000 0.997 98 D CA 1.549 55.725 54.000 0.294 0.000 0.833 98 D CB -0.265 40.642 40.800 0.178 0.000 0.961 98 D HN 0.144 nan 8.370 nan 0.000 0.447 102 E N 1.013 121.381 120.200 0.280 0.000 2.049 102 E HA -0.165 4.185 4.350 0.000 0.000 0.198 102 E C 0.978 177.667 176.600 0.148 0.000 1.007 102 E CA 2.132 58.638 56.400 0.175 0.000 0.809 102 E CB -0.079 29.696 29.700 0.125 0.000 0.749 102 E HN 0.348 nan 8.360 nan 0.000 0.450 103 S N 1.049 116.824 115.700 0.125 0.000 2.851 103 S HA 0.035 4.505 4.470 0.000 0.000 0.227 103 S C -0.292 174.387 174.600 0.130 0.000 0.958 103 S CA 0.392 58.650 58.200 0.097 0.000 0.990 103 S CB -0.252 62.979 63.200 0.052 0.000 0.790 103 S HN 0.279 nan 8.310 nan 0.000 0.509 104 K N 0.235 120.767 120.400 0.220 0.000 3.156 104 K HA -0.154 4.166 4.320 0.000 0.000 0.266 104 K C 0.264 177.092 176.600 0.380 0.000 0.966 104 K CA 0.527 57.035 56.287 0.367 0.000 0.719 104 K CB -2.510 30.130 32.500 0.234 0.000 1.333 104 K HN 0.509 nan 8.250 nan 0.000 0.468 105 G N 0.107 108.958 108.800 0.085 0.000 2.542 105 G HA2 0.558 4.518 3.960 0.000 0.000 0.311 105 G HA3 0.558 4.518 3.960 0.000 0.000 0.311 105 G C 0.495 174.909 174.900 -0.810 0.000 1.298 105 G CA -0.879 44.034 45.100 -0.312 0.000 0.973 105 G HN 0.170 nan 8.290 nan 0.000 0.487 106 I N 0.614 120.666 120.570 -0.863 0.000 2.439 106 I HA 0.214 4.384 4.170 0.000 0.000 0.251 106 I C 1.245 177.174 176.117 -0.313 0.000 1.139 106 I CA 1.388 62.218 61.300 -0.782 0.000 1.438 106 I CB 0.196 37.897 38.000 -0.499 0.000 1.085 106 I HN 0.563 nan 8.210 nan 0.000 0.427 107 G N -0.391 108.264 108.800 -0.243 0.000 2.684 107 G HA2 0.578 4.538 3.960 0.000 0.000 0.290 107 G HA3 0.578 4.538 3.960 0.000 0.000 0.290 107 G C -2.158 172.679 174.900 -0.105 0.000 1.425 107 G CA -0.391 44.670 45.100 -0.065 0.000 0.822 107 G HN -0.024 nan 8.290 nan 0.000 0.482 108 L N 0.518 121.699 121.223 -0.070 0.000 2.505 108 L HA 0.741 5.081 4.340 0.000 0.000 0.259 108 L C 0.039 176.846 176.870 -0.106 0.000 0.952 108 L CA -0.450 54.312 54.840 -0.130 0.000 0.840 108 L CB 2.261 44.196 42.059 -0.207 0.000 1.358 108 L HN 0.948 nan 8.230 nan 0.000 0.409 109 S N 2.257 117.870 115.700 -0.145 0.000 2.664 109 S HA 0.817 5.287 4.470 0.000 0.000 0.304 109 S C 0.802 175.316 174.600 -0.144 0.000 1.099 109 S CA -0.107 58.020 58.200 -0.120 0.000 1.003 109 S CB 1.710 64.835 63.200 -0.125 0.000 1.092 109 S HN 0.944 nan 8.310 nan 0.000 0.525 110 A N 0.887 123.648 122.820 -0.099 0.000 1.968 110 A HA 0.220 4.540 4.320 0.000 0.000 0.217 110 A C -0.718 176.811 177.584 -0.091 0.000 1.169 110 A CA 0.903 52.886 52.037 -0.090 0.000 0.638 110 A CB -1.910 17.052 19.000 -0.064 0.000 0.812 110 A HN 0.705 nan 8.150 nan 0.000 0.446 111 P HA -0.144 nan 4.420 nan 0.000 0.220 111 P C 1.099 178.333 177.300 -0.111 0.000 1.148 111 P CA 1.042 64.092 63.100 -0.083 0.000 0.803 111 P CB -0.115 31.545 31.700 -0.067 0.000 0.782 112 Q N -0.577 119.117 119.800 -0.177 0.000 2.488 112 Q HA 0.002 4.342 4.340 0.000 0.000 0.211 112 Q C 1.018 176.950 176.000 -0.113 0.000 0.967 112 Q CA 0.839 56.532 55.803 -0.183 0.000 0.926 112 Q CB -0.071 28.501 28.738 -0.277 0.000 0.992 112 Q HN 0.259 nan 8.270 nan 0.000 0.506 113 V N -3.208 116.651 119.914 -0.092 0.000 3.070 113 V HA 0.265 4.385 4.120 0.000 0.000 0.345 113 V C 0.344 176.412 176.094 -0.045 0.000 1.403 113 V CA -0.123 62.140 62.300 -0.061 0.000 1.155 113 V CB -0.182 31.606 31.823 -0.058 0.000 1.140 113 V HN 0.475 nan 8.190 nan 0.000 0.505 114 N N 0.218 118.891 118.700 -0.046 0.000 2.901 114 N HA -0.165 4.575 4.740 0.000 0.000 0.248 114 N C -0.558 174.934 175.510 -0.030 0.000 1.044 114 N CA 0.669 53.701 53.050 -0.030 0.000 0.847 114 N CB -0.643 37.835 38.487 -0.015 0.000 1.127 114 N HN 0.631 nan 8.380 nan 0.000 0.562 115 I N 1.459 122.005 120.570 -0.040 0.000 2.330 115 I HA 0.107 4.277 4.170 0.000 0.000 0.289 115 I C 0.903 176.996 176.117 -0.041 0.000 1.001 115 I CA -0.072 61.205 61.300 -0.039 0.000 1.193 115 I CB 1.639 39.614 38.000 -0.043 0.000 1.345 115 I HN 0.006 nan 8.210 nan 0.000 0.461 116 S N 6.141 121.821 115.700 -0.034 0.000 3.811 116 S HA 0.215 4.685 4.470 0.000 0.000 0.205 116 S C 0.082 174.662 174.600 -0.033 0.000 1.445 116 S CA -0.280 57.901 58.200 -0.032 0.000 1.097 116 S CB -0.918 62.267 63.200 -0.025 0.000 1.350 116 S HN 0.262 nan 8.310 nan 0.000 0.471 117 K N 1.508 121.886 120.400 -0.037 0.000 2.328 117 K HA 0.352 4.672 4.320 0.000 0.000 0.246 117 K C -0.054 176.533 176.600 -0.022 0.000 0.955 117 K CA -0.788 55.477 56.287 -0.036 0.000 0.817 117 K CB 0.923 33.392 32.500 -0.053 0.000 1.208 117 K HN 0.224 nan 8.250 nan 0.000 0.432 118 R N 2.335 122.834 120.500 -0.002 0.000 4.113 118 R HA 0.207 4.547 4.340 0.000 0.000 0.179 118 R C 0.036 176.377 176.300 0.069 0.000 1.781 118 R CA 0.238 56.362 56.100 0.039 0.000 1.402 118 R CB -0.928 29.422 30.300 0.082 0.000 1.375 118 R HN 0.380 nan 8.270 nan 0.000 0.786 119 I N 1.595 122.187 120.570 0.037 0.000 2.569 119 I HA 0.511 4.681 4.170 0.000 0.000 0.296 119 I C 0.030 176.176 176.117 0.048 0.000 1.028 119 I CA -1.043 60.287 61.300 0.051 0.000 1.082 119 I CB 2.050 40.048 38.000 -0.003 0.000 1.264 119 I HN 0.116 nan 8.210 nan 0.000 0.429 120 I N 5.725 126.356 120.570 0.102 0.000 2.607 120 I HA 0.473 4.643 4.170 0.000 0.000 0.290 120 I C -0.769 175.435 176.117 0.146 0.000 1.129 120 I CA -0.820 60.552 61.300 0.120 0.000 1.042 120 I CB 2.424 40.526 38.000 0.172 0.000 1.242 120 I HN 0.369 nan 8.210 nan 0.000 0.421 121 V N 2.599 122.536 119.914 0.038 0.000 3.078 121 V HA 0.885 5.005 4.120 0.000 0.000 0.311 121 V C -1.444 174.745 176.094 0.159 0.000 1.138 121 V CA -0.491 61.769 62.300 -0.067 0.000 1.007 121 V CB 1.986 33.396 31.823 -0.688 0.000 1.045 121 V HN 1.030 nan 8.190 nan 0.000 0.432 122 W N 0.991 122.378 121.300 0.146 0.000 2.895 122 W HA 0.795 5.455 4.660 -0.000 0.000 0.377 122 W C -2.034 174.680 176.519 0.325 0.000 1.191 122 W CA -0.625 56.814 57.345 0.157 0.000 1.179 122 W CB 1.256 30.768 29.460 0.087 0.000 1.469 122 W HN 0.807 nan 8.180 nan 0.000 0.577 123 N N 0.228 119.312 118.700 0.639 0.000 2.542 123 N HA 0.386 5.126 4.740 0.000 0.000 0.288 123 N C -0.035 175.774 175.510 0.498 0.000 1.115 123 N CA 0.241 53.598 53.050 0.511 0.000 0.924 123 N CB 2.239 40.984 38.487 0.430 0.000 1.526 123 N HN 0.900 nan 8.380 nan 0.000 0.515 124 A N 3.215 126.321 122.820 0.476 0.000 2.066 124 A HA 0.159 4.479 4.320 0.000 0.000 0.218 124 A C 0.741 178.502 177.584 0.296 0.000 1.157 124 A CA 0.907 53.113 52.037 0.282 0.000 0.670 124 A CB -0.074 19.022 19.000 0.160 0.000 0.804 124 A HN 0.563 nan 8.150 nan 0.000 0.453 125 L N 0.451 121.862 121.223 0.313 0.000 2.679 125 L HA 0.247 4.587 4.340 0.000 0.000 0.238 125 L C 0.585 177.629 176.870 0.290 0.000 1.330 125 L CA -0.629 54.354 54.840 0.239 0.000 0.935 125 L CB 0.354 42.505 42.059 0.152 0.000 1.243 125 L HN 0.548 nan 8.230 nan 0.000 0.484 126 Y N -0.938 119.480 120.300 0.196 0.000 2.519 126 Y HA 0.056 4.606 4.550 0.000 0.000 0.287 126 Y C 1.748 177.788 175.900 0.233 0.000 1.128 126 Y CA -0.083 58.194 58.100 0.296 0.000 1.282 126 Y CB -0.466 38.157 38.460 0.273 0.000 1.027 126 Y HN 0.384 nan 8.280 nan 0.000 0.551 127 E N 1.286 121.240 120.200 -0.409 0.000 2.396 127 E HA -0.170 4.180 4.350 0.000 0.000 0.200 127 E C 0.676 177.203 176.600 -0.120 0.000 1.023 127 E CA 1.193 57.388 56.400 -0.341 0.000 0.857 127 E CB -0.234 29.276 29.700 -0.317 0.000 0.775 127 E HN 0.542 nan 8.360 nan 0.000 0.525 128 K N 0.138 120.514 120.400 -0.039 0.000 2.469 128 K HA 0.157 4.477 4.320 0.000 0.000 0.204 128 K C -0.697 175.872 176.600 -0.053 0.000 1.047 128 K CA -0.289 55.976 56.287 -0.036 0.000 1.072 128 K CB 0.663 33.155 32.500 -0.013 0.000 0.863 128 K HN -0.007 nan 8.250 nan 0.000 0.530 129 R N 1.434 121.900 120.500 -0.056 0.000 2.503 129 R HA -0.246 4.094 4.340 0.000 0.000 0.252 129 R C -0.874 175.312 176.300 -0.189 0.000 0.890 129 R CA 0.673 56.594 56.100 -0.298 0.000 0.732 129 R CB -1.522 28.319 30.300 -0.764 0.000 1.838 129 R HN 0.074 nan 8.270 nan 0.000 0.533 130 K N 1.892 122.272 120.400 -0.034 0.000 2.324 130 K HA 0.186 4.506 4.320 0.000 0.000 0.253 130 K C -0.079 176.485 176.600 -0.059 0.000 0.932 130 K CA -0.992 55.270 56.287 -0.042 0.000 0.799 130 K CB 1.542 34.042 32.500 -0.000 0.000 1.154 130 K HN 0.200 nan 8.250 nan 0.000 0.425 131 E N 2.271 122.424 120.200 -0.078 0.000 2.442 131 E HA -0.114 4.236 4.350 0.000 0.000 0.262 131 E C -0.152 176.412 176.600 -0.060 0.000 1.004 131 E CA 0.628 56.977 56.400 -0.085 0.000 0.928 131 E CB 0.499 30.163 29.700 -0.061 0.000 0.937 131 E HN 0.623 nan 8.360 nan 0.000 0.446 132 E N 0.787 120.943 120.200 -0.073 0.000 3.065 132 E HA -0.285 4.065 4.350 0.000 0.000 0.277 132 E C 0.443 177.030 176.600 -0.021 0.000 1.008 132 E CA 1.038 57.408 56.400 -0.050 0.000 0.864 132 E CB -1.101 28.581 29.700 -0.031 0.000 1.439 132 E HN 0.572 nan 8.360 nan 0.000 0.445 133 N N -0.240 118.455 118.700 -0.009 0.000 2.250 133 N HA -0.005 4.735 4.740 0.000 0.000 0.190 133 N C -0.595 174.948 175.510 0.055 0.000 1.116 133 N CA -0.056 53.029 53.050 0.058 0.000 0.881 133 N CB 0.507 39.050 38.487 0.093 0.000 1.006 133 N HN 0.197 nan 8.380 nan 0.000 0.491 134 E N 1.805 121.975 120.200 -0.050 0.000 2.259 134 E HA 0.197 4.547 4.350 0.000 0.000 0.281 134 E C -0.429 176.122 176.600 -0.081 0.000 1.037 134 E CA 0.026 56.366 56.400 -0.100 0.000 0.854 134 E CB 1.123 30.523 29.700 -0.500 0.000 1.051 134 E HN 0.105 nan 8.360 nan 0.000 0.409 135 R N 3.095 123.523 120.500 -0.121 0.000 2.514 135 R HA 0.588 4.928 4.340 0.000 0.000 0.301 135 R C -0.378 175.737 176.300 -0.308 0.000 0.962 135 R CA -0.852 55.008 56.100 -0.400 0.000 0.882 135 R CB 1.161 31.032 30.300 -0.715 0.000 1.143 135 R HN 0.441 nan 8.270 nan 0.000 0.452 136 I N 2.631 122.899 120.570 -0.504 0.000 2.498 136 I HA 0.428 4.598 4.170 0.000 0.000 0.290 136 I C -1.069 174.724 176.117 -0.540 0.000 1.032 136 I CA -0.618 60.524 61.300 -0.264 0.000 1.073 136 I CB 1.501 39.455 38.000 -0.076 0.000 1.251 136 I HN 0.384 nan 8.210 nan 0.000 0.426 137 F N 6.428 126.342 119.950 -0.061 0.000 2.557 137 F HA 0.617 5.144 4.527 0.000 0.000 0.316 137 F C -0.457 175.456 175.800 0.188 0.000 1.141 137 F CA -0.559 57.448 58.000 0.012 0.000 0.922 137 F CB 1.478 40.427 39.000 -0.084 0.000 1.194 137 F HN 0.097 nan 8.300 nan 0.000 0.443 138 I N 3.167 124.030 120.570 0.487 0.000 2.530 138 I HA 0.342 4.512 4.170 0.000 0.000 0.297 138 I C -0.098 176.325 176.117 0.509 0.000 1.011 138 I CA -0.707 60.834 61.300 0.401 0.000 1.107 138 I CB 1.335 39.542 38.000 0.346 0.000 1.285 138 I HN 0.526 nan 8.210 nan 0.000 0.436 139 N N 3.318 122.240 118.700 0.370 0.000 2.698 139 N HA -0.147 4.593 4.740 0.000 0.000 0.258 139 N C -2.411 173.405 175.510 0.511 0.000 0.978 139 N CA 0.271 53.555 53.050 0.389 0.000 0.777 139 N CB -1.377 37.316 38.487 0.343 0.000 0.907 139 N HN 0.368 nan 8.380 nan 0.000 0.543 140 P HA 0.339 nan 4.420 nan 0.000 0.277 140 P C -0.163 177.432 177.300 0.492 0.000 1.271 140 P CA -0.151 63.271 63.100 0.537 0.000 0.795 140 P CB 1.106 33.152 31.700 0.577 0.000 1.101 141 S N -0.785 115.114 115.700 0.331 0.000 2.542 141 S HA 0.458 4.928 4.470 0.000 0.000 0.276 141 S C -0.836 173.751 174.600 -0.021 0.000 1.148 141 S CA -0.546 57.779 58.200 0.208 0.000 0.886 141 S CB 0.559 63.893 63.200 0.222 0.000 1.109 141 S HN 0.245 nan 8.310 nan 0.000 0.458 142 I N 3.642 124.146 120.570 -0.110 0.000 2.306 142 I HA 0.230 4.400 4.170 0.000 0.000 0.288 142 I C 1.226 177.329 176.117 -0.022 0.000 1.036 142 I CA -0.310 60.910 61.300 -0.133 0.000 1.221 142 I CB 1.466 39.359 38.000 -0.178 0.000 1.385 142 I HN 0.579 nan 8.210 nan 0.000 0.472 143 V N 3.393 123.293 119.914 -0.023 0.000 2.878 143 V HA 0.285 4.405 4.120 0.000 0.000 0.250 143 V C 0.704 176.797 176.094 -0.001 0.000 1.075 143 V CA 1.232 63.534 62.300 0.005 0.000 1.096 143 V CB -0.016 31.812 31.823 0.008 0.000 0.724 143 V HN 0.723 nan 8.190 nan 0.000 0.467 144 E N -0.034 120.154 120.200 -0.021 0.000 2.423 144 E HA 0.467 4.817 4.350 0.000 0.000 0.280 144 E C -1.728 174.855 176.600 -0.028 0.000 1.030 144 E CA -0.509 55.882 56.400 -0.015 0.000 0.812 144 E CB 2.358 32.052 29.700 -0.011 0.000 1.313 144 E HN 0.696 nan 8.360 nan 0.000 0.456 145 Q N -0.870 118.921 119.800 -0.015 0.000 2.391 145 Q HA 0.537 4.877 4.340 0.000 0.000 0.279 145 Q C -0.734 175.260 176.000 -0.009 0.000 1.028 145 Q CA -0.956 54.837 55.803 -0.016 0.000 0.836 145 Q CB 1.628 30.363 28.738 -0.006 0.000 1.414 145 Q HN 0.466 nan 8.270 nan 0.000 0.397 146 S N 1.164 116.858 115.700 -0.010 0.000 2.593 146 S HA 0.228 4.698 4.470 0.000 0.000 0.269 146 S C 0.632 175.231 174.600 -0.003 0.000 1.334 146 S CA -0.601 57.596 58.200 -0.006 0.000 1.015 146 S CB 0.540 63.736 63.200 -0.007 0.000 0.912 146 S HN 0.722 nan 8.310 nan 0.000 0.541 147 L N 1.389 122.611 121.223 -0.002 0.000 2.127 147 L HA 0.142 4.482 4.340 0.000 0.000 0.203 147 L C 0.505 177.374 176.870 -0.001 0.000 1.080 147 L CA 0.190 55.030 54.840 -0.000 0.000 0.768 147 L CB -0.162 41.897 42.059 -0.000 0.000 0.924 147 L HN 0.547 nan 8.230 nan 0.000 0.444 148 V N 2.084 121.997 119.914 -0.002 0.000 2.644 148 V HA -0.095 4.025 4.120 0.000 0.000 0.305 148 V C 0.187 176.279 176.094 -0.003 0.000 1.053 148 V CA 0.753 63.052 62.300 -0.002 0.000 1.186 148 V CB -0.021 31.801 31.823 -0.002 0.000 0.895 148 V HN 0.244 nan 8.190 nan 0.000 0.490 149 K N 5.160 125.557 120.400 -0.004 0.000 2.400 149 K HA 0.893 5.213 4.320 0.000 0.000 0.246 149 K C -1.519 175.077 176.600 -0.007 0.000 0.995 149 K CA -0.986 55.298 56.287 -0.005 0.000 0.840 149 K CB 2.371 34.868 32.500 -0.005 0.000 1.293 149 K HN 0.406 nan 8.250 nan 0.000 0.445 150 L N -1.898 119.320 121.223 -0.008 0.000 2.472 150 L HA 0.512 4.852 4.340 0.000 0.000 0.260 150 L C -0.933 175.929 176.870 -0.012 0.000 0.963 150 L CA -1.013 53.821 54.840 -0.010 0.000 0.829 150 L CB 0.981 43.035 42.059 -0.010 0.000 1.348 150 L HN 0.408 nan 8.230 nan 0.000 0.408 151 K N 3.150 123.542 120.400 -0.013 0.000 2.285 151 K HA 0.731 5.051 4.320 0.000 0.000 0.286 151 K C -1.049 175.542 176.600 -0.015 0.000 1.072 151 K CA -0.216 56.062 56.287 -0.015 0.000 0.913 151 K CB 0.790 33.280 32.500 -0.018 0.000 1.067 151 K HN 0.577 nan 8.250 nan 0.000 0.479 152 L N 3.455 124.669 121.223 -0.014 0.000 2.309 152 L HA 0.555 4.895 4.340 0.000 0.000 0.261 152 L C -0.116 176.749 176.870 -0.008 0.000 1.021 152 L CA -1.260 53.570 54.840 -0.015 0.000 0.823 152 L CB 1.756 43.800 42.059 -0.025 0.000 1.366 152 L HN 0.424 nan 8.230 nan 0.000 0.423 153 I N 1.099 121.664 120.570 -0.009 0.000 2.371 153 I HA 0.231 4.401 4.170 0.000 0.000 0.290 153 I C -0.067 176.053 176.117 0.005 0.000 1.028 153 I CA -0.050 61.253 61.300 0.005 0.000 1.345 153 I CB 1.052 39.053 38.000 0.002 0.000 1.407 153 I HN 0.586 nan 8.210 nan 0.000 0.501 154 E N 3.287 123.521 120.200 0.057 0.000 2.235 154 E HA 0.709 5.059 4.350 0.000 0.000 0.265 154 E C -0.200 176.413 176.600 0.021 0.000 0.940 154 E CA -0.615 55.795 56.400 0.016 0.000 0.819 154 E CB 2.250 32.016 29.700 0.109 0.000 1.206 154 E HN 0.734 nan 8.360 nan 0.000 0.409 155 G N -0.121 108.556 108.800 -0.205 0.000 2.816 155 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 155 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 155 G C -1.529 173.037 174.900 -0.556 0.000 1.334 155 G CA -0.421 44.542 45.100 -0.228 0.000 0.978 155 G HN 0.601 nan 8.290 nan 0.000 0.493 156 C N 0.206 119.276 119.300 -0.385 0.000 2.931 156 C HA 0.414 4.874 4.460 0.000 0.000 0.370 156 C C 0.749 175.724 174.990 -0.024 0.000 1.071 156 C CA -0.583 58.266 59.018 -0.282 0.000 1.266 156 C CB 0.677 28.190 27.740 -0.378 0.000 1.691 156 C HN 0.601 nan 8.230 nan 0.000 0.511 157 L N 3.508 124.717 121.223 -0.023 0.000 2.456 157 L HA 0.085 4.425 4.340 0.000 0.000 0.224 157 L C 2.314 179.206 176.870 0.037 0.000 1.148 157 L CA 1.539 56.377 54.840 -0.002 0.000 0.825 157 L CB -0.480 41.551 42.059 -0.046 0.000 0.937 157 L HN 0.806 nan 8.230 nan 0.000 0.450 158 S N -1.625 114.135 115.700 0.101 0.000 2.528 158 S HA 0.177 4.647 4.470 0.000 0.000 0.219 158 S C 0.435 175.001 174.600 -0.057 0.000 0.985 158 S CA 0.065 58.285 58.200 0.034 0.000 0.914 158 S CB -0.044 63.200 63.200 0.073 0.000 0.776 158 S HN 0.265 nan 8.310 nan 0.000 0.526 159 F N 1.642 121.642 119.950 0.084 0.000 2.584 159 F HA 0.361 4.888 4.527 0.000 0.000 0.328 159 F C -2.817 173.042 175.800 0.099 0.000 1.407 159 F CA -2.326 55.753 58.000 0.131 0.000 1.145 159 F CB 0.881 40.027 39.000 0.243 0.000 1.440 159 F HN -0.149 nan 8.300 nan 0.000 0.580 160 P HA 0.060 nan 4.420 nan 0.000 0.260 160 P C 0.894 178.279 177.300 0.142 0.000 1.172 160 P CA 1.236 64.413 63.100 0.129 0.000 0.760 160 P CB 0.603 32.356 31.700 0.089 0.000 0.773 161 G N 2.424 111.296 108.800 0.120 0.000 2.153 161 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 161 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 161 G C -0.009 174.964 174.900 0.122 0.000 0.994 161 G CA -0.276 44.886 45.100 0.103 0.000 0.698 161 G HN 0.470 nan 8.290 nan 0.000 0.521 162 I N 0.694 121.371 120.570 0.178 0.000 2.404 162 I HA 0.555 4.725 4.170 0.000 0.000 0.293 162 I C 0.051 176.297 176.117 0.216 0.000 0.992 162 I CA -0.562 60.847 61.300 0.183 0.000 1.149 162 I CB 1.677 39.826 38.000 0.249 0.000 1.315 162 I HN 0.162 nan 8.210 nan 0.000 0.446 163 E N 3.739 124.016 120.200 0.128 0.000 2.343 163 E HA 0.815 5.165 4.350 0.000 0.000 0.270 163 E C -0.666 175.954 176.600 0.034 0.000 0.895 163 E CA -1.076 55.412 56.400 0.146 0.000 0.767 163 E CB 2.704 32.453 29.700 0.081 0.000 1.248 163 E HN 0.703 nan 8.360 nan 0.000 0.440 164 G N 1.093 109.920 108.800 0.046 0.000 2.704 164 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 164 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 164 G C -1.267 173.622 174.900 -0.018 0.000 1.421 164 G CA -0.788 44.269 45.100 -0.072 0.000 0.870 164 G HN 0.206 nan 8.290 nan 0.000 0.492 165 K N 0.147 120.521 120.400 -0.042 0.000 2.276 165 K HA 0.513 4.833 4.320 0.000 0.000 0.283 165 K C -0.654 175.921 176.600 -0.041 0.000 1.044 165 K CA -0.239 56.031 56.287 -0.028 0.000 0.944 165 K CB 1.605 34.086 32.500 -0.032 0.000 1.012 165 K HN 0.190 nan 8.250 nan 0.000 0.472 166 V N 2.967 122.873 119.914 -0.014 0.000 2.588 166 V HA 0.173 4.293 4.120 0.000 0.000 0.304 166 V C -0.309 175.777 176.094 -0.012 0.000 1.042 166 V CA -0.918 61.372 62.300 -0.017 0.000 0.877 166 V CB 1.672 33.512 31.823 0.029 0.000 0.996 166 V HN 0.737 nan 8.190 nan 0.000 0.425 167 E N 4.735 124.923 120.200 -0.021 0.000 2.223 167 E HA 0.443 4.793 4.350 0.000 0.000 0.282 167 E C -0.568 176.027 176.600 -0.009 0.000 1.046 167 E CA -0.362 56.028 56.400 -0.015 0.000 0.857 167 E CB 0.688 30.377 29.700 -0.019 0.000 1.055 167 E HN 0.537 nan 8.360 nan 0.000 0.409 168 R N 4.076 124.574 120.500 -0.004 0.000 2.837 168 R HA 0.435 4.775 4.340 0.000 0.000 0.271 168 R C -2.580 173.721 176.300 0.001 0.000 0.993 168 R CA -2.254 53.847 56.100 0.002 0.000 0.931 168 R CB 1.591 31.896 30.300 0.008 0.000 1.206 168 R HN 0.410 nan 8.270 nan 0.000 0.474 169 P HA -0.005 nan 4.420 nan 0.000 0.271 169 P C 0.299 177.597 177.300 -0.003 0.000 1.218 169 P CA 0.064 63.165 63.100 0.001 0.000 0.780 169 P CB 0.944 32.647 31.700 0.004 0.000 0.901 170 S N 2.006 117.702 115.700 -0.006 0.000 2.377 170 S HA 0.049 4.519 4.470 0.000 0.000 0.223 170 S C 0.716 175.311 174.600 -0.009 0.000 1.030 170 S CA 0.592 58.788 58.200 -0.007 0.000 0.970 170 S CB -0.401 62.796 63.200 -0.005 0.000 0.830 170 S HN 0.356 nan 8.310 nan 0.000 0.473 171 I N 2.173 122.736 120.570 -0.012 0.000 2.509 171 I HA 0.447 4.617 4.170 0.000 0.000 0.293 171 I C -0.931 175.164 176.117 -0.037 0.000 1.020 171 I CA -1.109 60.179 61.300 -0.020 0.000 1.088 171 I CB 2.259 40.251 38.000 -0.014 0.000 1.267 171 I HN 0.055 nan 8.210 nan 0.000 0.430 172 V N 1.641 121.513 119.914 -0.069 0.000 2.715 172 V HA 0.633 4.753 4.120 0.000 0.000 0.310 172 V C -0.234 175.781 176.094 -0.132 0.000 1.054 172 V CA -0.608 61.628 62.300 -0.107 0.000 0.928 172 V CB 1.723 33.445 31.823 -0.167 0.000 1.007 172 V HN 0.726 nan 8.190 nan 0.000 0.437 173 S N 4.140 119.772 115.700 -0.113 0.000 2.448 173 S HA 0.716 5.186 4.470 0.000 0.000 0.320 173 S C -0.422 174.103 174.600 -0.126 0.000 1.071 173 S CA -0.668 57.474 58.200 -0.096 0.000 1.113 173 S CB 0.063 63.233 63.200 -0.049 0.000 0.972 173 S HN 1.044 nan 8.310 nan 0.000 0.465 174 I N 2.678 123.159 120.570 -0.149 0.000 2.863 174 I HA 0.889 5.059 4.170 0.000 0.000 0.311 174 I C -0.347 175.792 176.117 0.037 0.000 1.026 174 I CA -0.735 60.482 61.300 -0.139 0.000 1.077 174 I CB 2.276 40.028 38.000 -0.413 0.000 1.262 174 I HN 0.566 nan 8.210 nan 0.000 0.461 175 S N 2.985 118.747 115.700 0.103 0.000 2.542 175 S HA 0.854 5.324 4.470 0.000 0.000 0.293 175 S C -0.913 173.860 174.600 0.288 0.000 1.089 175 S CA -0.388 57.886 58.200 0.123 0.000 0.961 175 S CB 1.653 64.867 63.200 0.025 0.000 1.062 175 S HN 1.110 nan 8.310 nan 0.000 0.483 176 Y N -0.788 119.506 120.300 -0.009 0.000 2.895 176 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 176 Y C -2.399 173.420 175.900 -0.135 0.000 1.363 176 Y CA -1.728 56.423 58.100 0.085 0.000 1.085 176 Y CB 0.330 38.997 38.460 0.345 0.000 1.500 176 Y HN 0.630 nan 8.280 nan 0.000 0.442 177 Y N 1.143 121.619 120.300 0.295 0.000 2.524 177 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 177 Y C -0.266 175.779 175.900 0.240 0.000 1.012 177 Y CA -0.851 57.341 58.100 0.154 0.000 1.068 177 Y CB 1.480 40.072 38.460 0.220 0.000 1.249 177 Y HN 0.741 nan 8.280 nan 0.000 0.468 178 D N 0.079 120.627 120.400 0.246 0.000 2.478 178 D HA 0.084 4.724 4.640 0.000 0.000 0.269 178 D C 1.002 177.447 176.300 0.241 0.000 1.232 178 D CA -0.411 53.690 54.000 0.168 0.000 1.059 178 D CB 0.606 41.437 40.800 0.052 0.000 1.104 178 D HN 0.393 nan 8.370 nan 0.000 0.566 179 I N -0.232 120.435 120.570 0.162 0.000 2.399 179 I HA -0.230 3.940 4.170 0.000 0.000 0.254 179 I C 1.006 177.259 176.117 0.227 0.000 1.146 179 I CA 1.550 62.960 61.300 0.183 0.000 1.412 179 I CB -0.814 37.251 38.000 0.108 0.000 1.076 179 I HN 0.389 nan 8.210 nan 0.000 0.432 180 N N -0.452 118.302 118.700 0.090 0.000 2.325 180 N HA 0.257 4.997 4.740 0.000 0.000 0.182 180 N C 1.061 176.207 175.510 -0.607 0.000 1.088 180 N CA 0.689 53.666 53.050 -0.122 0.000 0.879 180 N CB 0.601 39.022 38.487 -0.110 0.000 0.983 180 N HN 0.399 nan 8.380 nan 0.000 0.471 181 G N -0.617 107.737 108.800 -0.743 0.000 2.175 181 G HA2 -0.211 3.749 3.960 0.000 0.000 0.182 181 G HA3 -0.211 3.749 3.960 0.000 0.000 0.182 181 G C -0.860 173.633 174.900 -0.678 0.000 1.003 181 G CA -0.607 43.617 45.100 -1.461 0.000 0.666 181 G HN 0.162 nan 8.290 nan 0.000 0.506 182 Y N 0.851 121.131 120.300 -0.033 0.000 2.330 182 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 182 Y C 0.698 176.632 175.900 0.057 0.000 1.036 182 Y CA -1.441 56.675 58.100 0.027 0.000 1.125 182 Y CB 1.295 39.743 38.460 -0.021 0.000 1.194 182 Y HN 0.138 nan 8.280 nan 0.000 0.469 183 K N 3.233 123.660 120.400 0.044 0.000 2.270 183 K HA 0.235 4.555 4.320 0.000 0.000 0.276 183 K C -0.849 175.536 176.600 -0.358 0.000 1.023 183 K CA -0.060 55.982 56.287 -0.409 0.000 0.955 183 K CB 0.385 32.639 32.500 -0.412 0.000 0.975 183 K HN 0.746 nan 8.250 nan 0.000 0.471 184 H N 2.506 121.191 119.070 -0.642 0.000 2.865 184 H HA 0.407 4.963 4.556 0.000 0.000 0.372 184 H C -1.236 173.880 175.328 -0.353 0.000 1.173 184 H CA -1.042 54.697 56.048 -0.515 0.000 1.147 184 H CB 1.538 30.840 29.762 -0.767 0.000 1.805 184 H HN 0.217 nan 8.280 nan 0.000 0.553 185 L N 1.867 123.077 121.223 -0.021 0.000 2.386 185 L HA 0.436 4.776 4.340 0.000 0.000 0.271 185 L C -0.381 176.560 176.870 0.119 0.000 0.993 185 L CA -0.388 54.474 54.840 0.037 0.000 0.819 185 L CB 1.602 43.651 42.059 -0.017 0.000 1.294 185 L HN 0.505 nan 8.230 nan 0.000 0.414 186 K N 3.262 123.746 120.400 0.140 0.000 2.551 186 K HA 0.576 4.896 4.320 0.000 0.000 0.269 186 K C -1.528 175.088 176.600 0.027 0.000 0.949 186 K CA -0.865 55.492 56.287 0.117 0.000 0.849 186 K CB 2.974 35.602 32.500 0.213 0.000 1.411 186 K HN 0.250 nan 8.250 nan 0.000 0.432 187 I N 3.550 124.126 120.570 0.010 0.000 2.336 187 I HA 0.348 4.518 4.170 0.000 0.000 0.292 187 I C -0.195 175.907 176.117 -0.025 0.000 0.991 187 I CA -0.556 60.730 61.300 -0.024 0.000 1.227 187 I CB 0.872 38.866 38.000 -0.010 0.000 1.366 187 I HN 0.418 nan 8.210 nan 0.000 0.466 188 L N 7.413 128.597 121.223 -0.066 0.000 2.307 188 L HA 0.525 4.865 4.340 0.000 0.000 0.284 188 L C -0.126 176.747 176.870 0.006 0.000 1.023 188 L CA -0.657 54.170 54.840 -0.021 0.000 0.810 188 L CB 1.338 43.341 42.059 -0.092 0.000 1.231 188 L HN 0.551 nan 8.230 nan 0.000 0.423 189 K N 1.670 122.109 120.400 0.067 0.000 2.482 189 K HA 0.863 5.183 4.320 0.000 0.000 0.257 189 K C 0.018 176.674 176.600 0.092 0.000 0.969 189 K CA -0.642 55.678 56.287 0.055 0.000 0.842 189 K CB 2.347 34.873 32.500 0.043 0.000 1.359 189 K HN 0.666 nan 8.250 nan 0.000 0.441 190 G N 1.267 110.092 108.800 0.042 0.000 2.512 190 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 190 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 190 G C 0.830 175.703 174.900 -0.045 0.000 1.246 190 G CA -0.091 45.021 45.100 0.020 0.000 0.919 190 G HN 0.653 nan 8.290 nan 0.000 0.577 191 I N 0.187 120.683 120.570 -0.123 0.000 2.315 191 I HA -0.203 3.967 4.170 0.000 0.000 0.251 191 I C 2.329 178.243 176.117 -0.337 0.000 1.125 191 I CA 2.357 63.505 61.300 -0.253 0.000 1.392 191 I CB -1.099 36.698 38.000 -0.338 0.000 1.065 191 I HN 0.490 nan 8.210 nan 0.000 0.424 192 H N 0.630 119.662 119.070 -0.063 0.000 2.357 192 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 192 H C 2.632 177.861 175.328 -0.164 0.000 1.082 192 H CA 1.616 57.635 56.048 -0.049 0.000 1.342 192 H CB -0.134 29.776 29.762 0.247 0.000 1.389 192 H HN 0.309 nan 8.280 nan 0.000 0.511 193 S N 0.215 115.927 115.700 0.020 0.000 2.382 193 S HA -0.158 4.312 4.470 0.000 0.000 0.228 193 S C 2.286 176.845 174.600 -0.069 0.000 1.027 193 S CA 1.027 59.209 58.200 -0.031 0.000 0.991 193 S CB 0.093 63.283 63.200 -0.017 0.000 0.823 193 S HN 0.156 nan 8.310 nan 0.000 0.469 194 R N 1.792 122.211 120.500 -0.135 0.000 2.070 194 R HA 0.088 4.428 4.340 0.000 0.000 0.227 194 R C 2.195 178.376 176.300 -0.198 0.000 1.147 194 R CA 1.780 57.797 56.100 -0.139 0.000 0.924 194 R CB -1.280 28.928 30.300 -0.154 0.000 0.827 194 R HN 0.414 nan 8.270 nan 0.000 0.431 195 I N 0.788 121.120 120.570 -0.396 0.000 2.145 195 I HA -0.319 3.851 4.170 0.000 0.000 0.244 195 I C 2.357 178.194 176.117 -0.468 0.000 1.075 195 I CA 1.481 62.453 61.300 -0.546 0.000 1.332 195 I CB -1.305 36.069 38.000 -1.042 0.000 1.033 195 I HN 0.126 nan 8.210 nan 0.000 0.410 196 F N 1.994 121.523 119.950 -0.702 0.000 2.095 196 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 196 F C 2.738 178.474 175.800 -0.108 0.000 1.104 196 F CA 1.855 59.613 58.000 -0.404 0.000 1.232 196 F CB -0.371 38.440 39.000 -0.315 0.000 0.987 196 F HN 0.117 nan 8.300 nan 0.000 0.475 197 Q N -1.251 118.602 119.800 0.089 0.000 2.119 197 Q HA -0.248 4.092 4.340 0.000 0.000 0.201 197 Q C 2.055 178.065 176.000 0.016 0.000 0.972 197 Q CA 1.712 57.573 55.803 0.098 0.000 0.847 197 Q CB -0.603 28.208 28.738 0.122 0.000 0.903 197 Q HN 0.640 nan 8.270 nan 0.000 0.433 198 H N 1.220 120.220 119.070 -0.117 0.000 2.267 198 H HA -0.136 4.420 4.556 0.000 0.000 0.297 198 H C 1.864 177.110 175.328 -0.138 0.000 1.080 198 H CA 1.920 57.879 56.048 -0.148 0.000 1.278 198 H CB 0.298 29.953 29.762 -0.179 0.000 1.365 198 H HN 0.136 nan 8.280 nan 0.000 0.489 199 E N -0.240 119.995 120.200 0.059 0.000 2.152 199 E HA -0.149 4.201 4.350 0.000 0.000 0.192 199 E C 2.125 178.700 176.600 -0.042 0.000 0.983 199 E CA 0.582 57.040 56.400 0.096 0.000 0.818 199 E CB -0.477 29.266 29.700 0.072 0.000 0.758 199 E HN 0.502 nan 8.360 nan 0.000 0.467 200 F N 2.875 122.594 119.950 -0.385 0.000 2.134 200 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 200 F C 1.517 177.195 175.800 -0.203 0.000 1.097 200 F CA 1.459 59.221 58.000 -0.397 0.000 1.264 200 F CB -0.108 38.549 39.000 -0.571 0.000 1.001 200 F HN -0.145 nan 8.300 nan 0.000 0.479 201 D N -0.876 119.377 120.400 -0.245 0.000 2.221 201 D HA -0.186 4.454 4.640 0.000 0.000 0.204 201 D C 2.235 178.334 176.300 -0.336 0.000 0.982 201 D CA 1.195 54.994 54.000 -0.336 0.000 0.857 201 D CB -0.457 40.150 40.800 -0.321 0.000 0.934 201 D HN 0.404 nan 8.370 nan 0.000 0.475 202 H N -0.080 118.835 119.070 -0.258 0.000 2.387 202 H HA 0.016 4.572 4.556 0.000 0.000 0.299 202 H C 1.959 177.175 175.328 -0.187 0.000 1.090 202 H CA 0.710 56.645 56.048 -0.189 0.000 1.332 202 H CB -0.105 29.573 29.762 -0.141 0.000 1.386 202 H HN 0.223 nan 8.280 nan 0.000 0.516 203 L N 0.368 121.513 121.223 -0.130 0.000 2.622 203 L HA -0.053 4.287 4.340 0.000 0.000 0.233 203 L C 1.150 177.889 176.870 -0.218 0.000 1.156 203 L CA 0.463 55.206 54.840 -0.162 0.000 0.866 203 L CB -0.140 41.809 42.059 -0.183 0.000 0.980 203 L HN 0.172 nan 8.230 nan 0.000 0.448 204 N N 0.049 118.589 118.700 -0.266 0.000 2.184 204 N HA 0.097 4.837 4.740 0.000 0.000 0.206 204 N C 1.294 176.724 175.510 -0.134 0.000 1.151 204 N CA 0.866 53.778 53.050 -0.229 0.000 0.878 204 N CB 1.368 39.659 38.487 -0.326 0.000 1.014 204 N HN 0.326 nan 8.380 nan 0.000 0.512 205 G N 0.934 109.675 108.800 -0.098 0.000 2.148 205 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 205 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 205 G C 0.125 174.988 174.900 -0.062 0.000 0.981 205 G CA 0.549 45.620 45.100 -0.050 0.000 0.670 205 G HN 0.283 nan 8.290 nan 0.000 0.528 206 T N 1.038 115.516 114.554 -0.126 0.000 2.882 206 T HA 0.659 5.009 4.350 0.000 0.000 0.287 206 T C -0.144 174.425 174.700 -0.218 0.000 0.992 206 T CA -0.175 61.838 62.100 -0.145 0.000 1.076 206 T CB 1.864 70.633 68.868 -0.166 0.000 0.961 206 T HN 0.165 nan 8.240 nan 0.000 0.490 207 L N 2.855 123.987 121.223 -0.152 0.000 2.323 207 L HA 0.482 4.822 4.340 0.000 0.000 0.265 207 L C 0.890 177.674 176.870 -0.142 0.000 1.012 207 L CA -1.027 53.730 54.840 -0.139 0.000 0.820 207 L CB 1.140 43.251 42.059 0.086 0.000 1.334 207 L HN 0.693 nan 8.230 nan 0.000 0.427 208 F N 1.164 120.835 119.950 -0.466 0.000 2.407 208 F HA -0.025 4.502 4.527 0.000 0.000 0.299 208 F C 1.747 177.341 175.800 -0.342 0.000 1.097 208 F CA 1.005 58.784 58.000 -0.369 0.000 1.422 208 F CB -1.296 37.566 39.000 -0.231 0.000 1.067 208 F HN 0.450 nan 8.300 nan 0.000 0.539 209 I N -0.568 119.540 120.570 -0.771 0.000 2.454 209 I HA -0.207 3.963 4.170 0.000 0.000 0.254 209 I C 1.406 177.300 176.117 -0.372 0.000 1.156 209 I CA 1.749 62.614 61.300 -0.724 0.000 1.433 209 I CB -0.774 36.822 38.000 -0.674 0.000 1.082 209 I HN -0.048 nan 8.210 nan 0.000 0.432 210 D N 2.005 122.256 120.400 -0.248 0.000 2.178 210 D HA -0.068 4.572 4.640 0.000 0.000 0.201 210 D C 0.845 177.060 176.300 -0.143 0.000 0.980 210 D CA 1.203 55.110 54.000 -0.155 0.000 0.842 210 D CB 0.022 40.756 40.800 -0.109 0.000 0.948 210 D HN 0.617 nan 8.370 nan 0.000 0.472 214 Q N 0.463 120.221 119.800 -0.069 0.000 2.096 214 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 214 Q C 2.031 177.995 176.000 -0.061 0.000 0.993 214 Q CA 2.404 58.169 55.803 -0.062 0.000 0.862 214 Q CB -0.301 28.410 28.738 -0.046 0.000 0.915 214 Q HN 0.617 nan 8.270 nan 0.000 0.416 215 V N 0.817 120.699 119.914 -0.054 0.000 2.295 215 V HA -0.265 3.855 4.120 0.000 0.000 0.246 215 V C 1.509 177.566 176.094 -0.060 0.000 1.049 215 V CA 2.268 64.539 62.300 -0.049 0.000 1.024 215 V CB -0.427 31.372 31.823 -0.040 0.000 0.648 215 V HN 0.428 nan 8.190 nan 0.000 0.447 216 D N -0.887 119.467 120.400 -0.078 0.000 2.224 216 D HA -0.096 4.544 4.640 0.000 0.000 0.205 216 D C 2.165 178.392 176.300 -0.121 0.000 0.965 216 D CA 0.595 54.538 54.000 -0.095 0.000 0.852 216 D CB -0.176 40.558 40.800 -0.110 0.000 0.947 216 D HN 0.133 nan 8.370 nan 0.000 0.494 217 K N 1.236 121.559 120.400 -0.129 0.000 2.097 217 K HA -0.083 4.237 4.320 0.000 0.000 0.206 217 K C 1.776 178.320 176.600 -0.093 0.000 1.049 217 K CA 1.134 57.338 56.287 -0.139 0.000 0.933 217 K CB -0.132 32.292 32.500 -0.127 0.000 0.717 217 K HN 0.042 nan 8.250 nan 0.000 0.442 218 K N 0.345 120.704 120.400 -0.069 0.000 2.103 218 K HA -0.077 4.243 4.320 0.000 0.000 0.204 218 K C 1.933 178.509 176.600 -0.039 0.000 1.052 218 K CA 0.981 57.241 56.287 -0.045 0.000 0.945 218 K CB -0.056 32.422 32.500 -0.037 0.000 0.722 218 K HN -0.059 nan 8.250 nan 0.000 0.443 219 K N 0.844 121.217 120.400 -0.045 0.000 2.360 219 K HA -0.094 4.226 4.320 0.000 0.000 0.201 219 K C 1.286 177.868 176.600 -0.031 0.000 1.046 219 K CA 0.924 57.191 56.287 -0.035 0.000 0.940 219 K CB 0.205 32.681 32.500 -0.039 0.000 0.748 219 K HN 0.094 nan 8.250 nan 0.000 0.465 220 V N 0.277 120.164 119.914 -0.045 0.000 3.477 220 V HA 0.081 4.201 4.120 0.000 0.000 0.297 220 V C 1.809 177.894 176.094 -0.016 0.000 1.433 220 V CA -0.099 62.179 62.300 -0.036 0.000 1.052 220 V CB -0.164 31.614 31.823 -0.075 0.000 0.895 220 V HN 0.229 nan 8.190 nan 0.000 0.438 221 R N 1.352 121.843 120.500 -0.015 0.000 2.136 221 R HA -0.199 4.141 4.340 0.000 0.000 0.242 221 R C -0.360 175.960 176.300 0.033 0.000 1.131 221 R CA 2.759 58.863 56.100 0.007 0.000 0.937 221 R CB -1.521 28.782 30.300 0.004 0.000 0.863 221 R HN 0.464 nan 8.270 nan 0.000 0.435 222 P HA -0.146 nan 4.420 nan 0.000 0.215 222 P C 0.727 178.061 177.300 0.058 0.000 1.153 222 P CA 1.539 64.662 63.100 0.039 0.000 0.853 222 P CB 0.019 31.737 31.700 0.029 0.000 0.788 223 K N -1.055 119.380 120.400 0.060 0.000 2.057 223 K HA -0.098 4.222 4.320 0.000 0.000 0.207 223 K C 1.918 178.592 176.600 0.124 0.000 1.049 223 K CA 1.073 57.411 56.287 0.084 0.000 0.931 223 K CB -1.131 31.418 32.500 0.082 0.000 0.714 223 K HN -0.017 nan 8.250 nan 0.000 0.440 224 L N 1.521 122.818 121.223 0.122 0.000 2.046 224 L HA -0.176 4.164 4.340 0.000 0.000 0.208 224 L C 1.621 178.630 176.870 0.231 0.000 1.077 224 L CA 1.714 56.671 54.840 0.196 0.000 0.747 224 L CB -0.962 41.170 42.059 0.123 0.000 0.896 224 L HN 0.270 nan 8.230 nan 0.000 0.432 225 N N -0.683 118.101 118.700 0.140 0.000 2.188 225 N HA -0.169 4.571 4.740 0.000 0.000 0.184 225 N C 1.763 177.329 175.510 0.093 0.000 1.018 225 N CA 0.705 53.820 53.050 0.107 0.000 0.858 225 N CB -0.037 38.492 38.487 0.070 0.000 0.989 225 N HN 0.251 nan 8.380 nan 0.000 0.426 226 E N 0.876 121.131 120.200 0.091 0.000 2.118 226 E HA -0.087 4.263 4.350 0.000 0.000 0.195 226 E C 1.859 178.511 176.600 0.088 0.000 0.992 226 E CA 0.465 56.912 56.400 0.078 0.000 0.804 226 E CB -0.226 29.519 29.700 0.074 0.000 0.741 226 E HN 0.162 nan 8.360 nan 0.000 0.458 227 L N 0.270 121.565 121.223 0.121 0.000 2.109 227 L HA -0.035 4.305 4.340 0.000 0.000 0.207 227 L C 2.281 179.193 176.870 0.069 0.000 1.086 227 L CA 1.106 56.017 54.840 0.119 0.000 0.760 227 L CB -0.590 41.593 42.059 0.206 0.000 0.910 227 L HN 0.155 nan 8.230 nan 0.000 0.437 228 I N -1.201 119.401 120.570 0.053 0.000 2.361 228 I HA -0.298 3.872 4.170 0.000 0.000 0.251 228 I C 2.631 178.780 176.117 0.054 0.000 1.133 228 I CA 0.809 62.101 61.300 -0.013 0.000 1.413 228 I CB -0.165 37.825 38.000 -0.017 0.000 1.073 228 I HN 0.223 nan 8.210 nan 0.000 0.424 229 R N 1.289 121.824 120.500 0.058 0.000 2.062 229 R HA -0.145 4.196 4.340 0.000 0.000 0.229 229 R C 1.785 178.117 176.300 0.054 0.000 1.128 229 R CA 1.689 57.818 56.100 0.050 0.000 0.960 229 R CB -0.280 30.046 30.300 0.044 0.000 0.855 229 R HN 0.174 nan 8.270 nan 0.000 0.432 230 D N -0.746 119.692 120.400 0.065 0.000 2.149 230 D HA -0.203 4.437 4.640 0.000 0.000 0.198 230 D C 1.487 177.832 176.300 0.075 0.000 0.990 230 D CA 1.258 55.294 54.000 0.061 0.000 0.839 230 D CB -0.312 40.528 40.800 0.067 0.000 0.948 230 D HN 0.335 nan 8.370 nan 0.000 0.460 231 Y N 1.216 121.499 120.300 -0.028 0.000 2.373 231 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 231 Y C 1.746 177.642 175.900 -0.006 0.000 1.129 231 Y CA 1.096 59.176 58.100 -0.033 0.000 1.226 231 Y CB 0.299 38.700 38.460 -0.099 0.000 1.000 231 Y HN -0.203 nan 8.280 nan 0.000 0.549 232 K N -0.141 120.269 120.400 0.017 0.000 2.296 232 K HA 0.042 4.362 4.320 0.000 0.000 0.200 232 K C 2.111 178.687 176.600 -0.039 0.000 1.048 232 K CA 0.789 57.053 56.287 -0.039 0.000 0.966 232 K CB -0.137 32.368 32.500 0.008 0.000 0.754 232 K HN 0.385 nan 8.250 nan 0.000 0.466 233 A N 0.918 123.719 122.820 -0.032 0.000 2.015 233 A HA -0.085 4.235 4.320 0.000 0.000 0.219 233 A C 2.063 179.609 177.584 -0.063 0.000 1.163 233 A CA 1.412 53.430 52.037 -0.032 0.000 0.646 233 A CB -0.677 18.312 19.000 -0.019 0.000 0.806 233 A HN 0.161 nan 8.150 nan 0.000 0.448 234 T N -0.112 114.374 114.554 -0.112 0.000 2.969 234 T HA -0.115 4.235 4.350 0.000 0.000 0.271 234 T C 0.347 174.952 174.700 -0.158 0.000 1.127 234 T CA 1.106 63.106 62.100 -0.167 0.000 1.102 234 T CB -0.498 68.163 68.868 -0.345 0.000 0.855 234 T HN 0.644 nan 8.240 nan 0.000 0.536 235 H N 0.695 119.637 119.070 -0.213 0.000 2.490 235 H HA 0.314 4.870 4.556 0.000 0.000 0.230 235 H C -0.218 175.054 175.328 -0.094 0.000 1.417 235 H CA -0.541 55.417 56.048 -0.149 0.000 1.449 235 H CB 0.709 30.378 29.762 -0.154 0.000 1.649 235 H HN 0.136 nan 8.280 nan 0.000 0.519 236 S N 0.000 115.688 115.700 -0.021 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 236 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517