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 3lw5_1_F DATA FIRST_RESID 78 DATA SEQUENCE DIAGLTPCKE SKQFAKREKQ ALKKLQASLK LYADDSAPAL AIKATMEKTK DATA SEQUENCE KRFDNYGKYG LLCGSDGLPH LIVSGDQRHW GEFITPGILF LYIAGWIGWV DATA SEQUENCE GRSYLIAIRD EKKPTQKEII IDVPLASSLL FRGFSWPVAA YRELLNGELV DATA SEQUENCE DNNF 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 78 D HA 0.000 nan 4.640 nan 0.000 0.175 78 D C 0.000 176.317 176.300 0.029 0.000 2.045 78 D CA 0.000 54.035 54.000 0.058 0.000 0.868 78 D CB 0.000 40.841 40.800 0.068 0.000 0.688 79 I N 2.231 122.825 120.570 0.040 0.000 2.892 79 I HA 0.172 4.342 4.170 -0.001 0.000 0.287 79 I C 1.932 178.031 176.117 -0.029 0.000 1.205 79 I CA 0.146 61.447 61.300 0.001 0.000 1.409 79 I CB 0.607 38.607 38.000 0.001 0.000 1.367 79 I HN 0.220 nan 8.210 nan 0.000 0.597 80 A N 4.944 127.738 122.820 -0.043 0.000 1.915 80 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 80 A C 1.548 179.079 177.584 -0.088 0.000 1.198 80 A CA 1.720 53.724 52.037 -0.055 0.000 0.647 80 A CB -1.368 17.600 19.000 -0.054 0.000 0.825 80 A HN 0.965 nan 8.150 nan 0.000 0.456 81 G N -0.946 107.768 108.800 -0.143 0.000 2.321 81 G HA2 0.331 4.291 3.960 -0.001 0.000 0.237 81 G HA3 0.331 4.291 3.960 -0.001 0.000 0.237 81 G C -0.066 174.741 174.900 -0.156 0.000 1.282 81 G CA -0.089 44.855 45.100 -0.260 0.000 0.886 81 G HN 0.619 nan 8.290 nan 0.000 0.528 82 L N 2.081 123.222 121.223 -0.137 0.000 2.467 82 L HA 0.318 4.658 4.340 -0.001 0.000 0.270 82 L C 1.585 178.439 176.870 -0.027 0.000 1.205 82 L CA -0.176 54.627 54.840 -0.061 0.000 0.828 82 L CB 0.457 42.492 42.059 -0.039 0.000 1.101 82 L HN 0.785 nan 8.230 nan 0.000 0.479 83 T N 2.408 116.968 114.554 0.009 0.000 2.856 83 T HA 0.156 4.505 4.350 -0.001 0.000 0.329 83 T C -2.020 172.725 174.700 0.075 0.000 1.094 83 T CA -0.960 61.168 62.100 0.046 0.000 1.112 83 T CB -0.237 68.654 68.868 0.039 0.000 1.009 83 T HN 0.561 nan 8.240 nan 0.000 0.550 84 P HA -0.120 nan 4.420 nan 0.000 0.290 84 P C 1.042 178.412 177.300 0.117 0.000 1.823 84 P CA 0.022 63.202 63.100 0.133 0.000 1.565 84 P CB -0.061 31.711 31.700 0.121 0.000 0.708 85 C N -1.485 117.856 119.300 0.068 0.000 2.446 85 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 85 C C 2.635 177.561 174.990 -0.106 0.000 1.275 85 C CA 1.342 60.301 59.018 -0.099 0.000 1.727 85 C CB -1.801 25.851 27.740 -0.146 0.000 2.010 85 C HN 0.689 nan 8.230 nan 0.000 0.486 86 K N 1.348 121.728 120.400 -0.033 0.000 2.074 86 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 86 K C 0.844 177.410 176.600 -0.056 0.000 1.048 86 K CA 1.771 58.035 56.287 -0.039 0.000 0.926 86 K CB -0.034 32.464 32.500 -0.003 0.000 0.713 86 K HN 0.418 nan 8.250 nan 0.000 0.444 87 E N 0.513 120.691 120.200 -0.036 0.000 2.260 87 E HA 0.152 4.502 4.350 -0.001 0.000 0.266 87 E C -1.502 175.089 176.600 -0.015 0.000 0.887 87 E CA -0.382 55.990 56.400 -0.047 0.000 0.777 87 E CB 2.011 31.692 29.700 -0.032 0.000 1.205 87 E HN 0.308 nan 8.360 nan 0.000 0.414 88 S N 4.041 119.730 115.700 -0.019 0.000 2.472 88 S HA 0.101 4.571 4.470 -0.001 0.000 0.191 88 S C 1.059 175.700 174.600 0.069 0.000 1.244 88 S CA -0.676 57.566 58.200 0.070 0.000 1.227 88 S CB 0.476 63.827 63.200 0.251 0.000 1.381 88 S HN 0.602 nan 8.310 nan 0.000 0.394 89 K N 1.560 121.969 120.400 0.014 0.000 2.066 89 K HA -0.376 3.943 4.320 -0.001 0.000 0.221 89 K C 1.702 178.330 176.600 0.047 0.000 1.056 89 K CA 2.385 58.675 56.287 0.005 0.000 0.950 89 K CB -0.993 31.505 32.500 -0.004 0.000 0.726 89 K HN 0.498 nan 8.250 nan 0.000 0.456 90 Q N 0.424 120.258 119.800 0.056 0.000 2.118 90 Q HA -0.211 4.128 4.340 -0.001 0.000 0.211 90 Q C 1.970 178.049 176.000 0.133 0.000 0.998 90 Q CA 2.086 57.929 55.803 0.067 0.000 0.872 90 Q CB -0.653 28.110 28.738 0.042 0.000 0.925 90 Q HN 0.505 nan 8.270 nan 0.000 0.414 91 F N 0.204 120.132 119.950 -0.037 0.000 2.091 91 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 91 F C 2.011 177.777 175.800 -0.058 0.000 1.103 91 F CA 1.499 59.471 58.000 -0.048 0.000 1.228 91 F CB -1.290 37.666 39.000 -0.073 0.000 0.984 91 F HN 0.177 nan 8.300 nan 0.000 0.477 92 A N 0.486 123.352 122.820 0.075 0.000 1.859 92 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 92 A C 2.354 179.945 177.584 0.012 0.000 1.198 92 A CA 2.017 54.016 52.037 -0.063 0.000 0.629 92 A CB -0.895 18.047 19.000 -0.095 0.000 0.830 92 A HN 0.388 nan 8.150 nan 0.000 0.446 93 K N -1.161 119.261 120.400 0.036 0.000 2.228 93 K HA -0.203 4.117 4.320 -0.001 0.000 0.205 93 K C 2.225 178.862 176.600 0.062 0.000 1.045 93 K CA 1.551 57.861 56.287 0.038 0.000 0.931 93 K CB -0.149 32.371 32.500 0.034 0.000 0.727 93 K HN 0.209 nan 8.250 nan 0.000 0.458 94 R N 1.003 121.570 120.500 0.112 0.000 2.062 94 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 94 R C 2.008 178.390 176.300 0.137 0.000 1.128 94 R CA 0.910 57.087 56.100 0.128 0.000 0.960 94 R CB -0.518 29.877 30.300 0.159 0.000 0.855 94 R HN 0.209 nan 8.270 nan 0.000 0.432 95 E N 0.817 121.114 120.200 0.162 0.000 2.108 95 E HA -0.269 4.081 4.350 -0.001 0.000 0.203 95 E C 1.615 178.262 176.600 0.078 0.000 1.022 95 E CA 1.776 58.248 56.400 0.121 0.000 0.823 95 E CB 0.045 29.759 29.700 0.025 0.000 0.744 95 E HN 0.379 nan 8.360 nan 0.000 0.456 96 K N -0.193 120.237 120.400 0.049 0.000 2.108 96 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 96 K C 1.944 178.564 176.600 0.033 0.000 1.036 96 K CA 0.175 56.480 56.287 0.029 0.000 0.965 96 K CB -0.092 32.412 32.500 0.007 0.000 0.804 96 K HN 0.003 nan 8.250 nan 0.000 0.454 97 Q N 1.092 120.912 119.800 0.033 0.000 2.422 97 Q HA 0.049 4.389 4.340 -0.001 0.000 0.179 97 Q C 0.955 176.976 176.000 0.036 0.000 1.119 97 Q CA 1.112 56.932 55.803 0.029 0.000 1.063 97 Q CB 0.292 29.046 28.738 0.025 0.000 2.493 97 Q HN 0.240 nan 8.270 nan 0.000 0.545 98 A N -0.371 122.468 122.820 0.033 0.000 5.175 98 A HA -0.355 3.964 4.320 -0.001 0.000 0.332 98 A C 1.692 179.299 177.584 0.037 0.000 1.800 98 A CA 2.266 54.325 52.037 0.037 0.000 0.707 98 A CB -2.055 16.974 19.000 0.048 0.000 1.405 98 A HN 0.722 nan 8.150 nan 0.000 0.388 99 L N -1.093 120.157 121.223 0.046 0.000 1.990 99 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 99 L C 2.596 179.490 176.870 0.039 0.000 1.072 99 L CA 2.219 57.086 54.840 0.045 0.000 0.755 99 L CB -0.577 41.517 42.059 0.059 0.000 0.889 99 L HN 0.678 nan 8.230 nan 0.000 0.432 100 K N 0.253 120.678 120.400 0.041 0.000 2.280 100 K HA -0.128 4.192 4.320 -0.001 0.000 0.202 100 K C 2.008 178.626 176.600 0.030 0.000 1.047 100 K CA 1.280 57.589 56.287 0.036 0.000 0.942 100 K CB -0.001 32.520 32.500 0.034 0.000 0.739 100 K HN 0.178 nan 8.250 nan 0.000 0.457 101 K N 0.517 120.934 120.400 0.028 0.000 2.098 101 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 101 K C 2.059 178.672 176.600 0.022 0.000 1.051 101 K CA 0.800 57.101 56.287 0.023 0.000 0.957 101 K CB -0.629 31.884 32.500 0.021 0.000 0.738 101 K HN 0.173 nan 8.250 nan 0.000 0.447 102 L N 1.375 122.611 121.223 0.023 0.000 2.151 102 L HA -0.267 4.073 4.340 -0.001 0.000 0.219 102 L C 1.613 178.494 176.870 0.019 0.000 1.083 102 L CA 1.641 56.493 54.840 0.020 0.000 0.782 102 L CB -1.647 40.425 42.059 0.022 0.000 0.891 102 L HN 0.092 nan 8.230 nan 0.000 0.439 103 Q N 1.440 121.253 119.800 0.022 0.000 2.870 103 Q HA 0.368 4.707 4.340 -0.001 0.000 0.189 103 Q C 0.989 177.002 176.000 0.021 0.000 1.161 103 Q CA 0.551 56.367 55.803 0.022 0.000 1.248 103 Q CB -0.361 28.392 28.738 0.026 0.000 1.302 103 Q HN 0.772 nan 8.270 nan 0.000 0.693 104 A N 0.274 123.107 122.820 0.021 0.000 2.640 104 A HA -0.104 4.215 4.320 -0.001 0.000 0.300 104 A C -0.202 177.394 177.584 0.020 0.000 1.499 104 A CA 1.064 53.113 52.037 0.020 0.000 0.759 104 A CB -2.627 16.385 19.000 0.019 0.000 1.048 104 A HN 1.163 nan 8.150 nan 0.000 0.450 105 S N -1.242 114.471 115.700 0.021 0.000 2.669 105 S HA 0.597 5.066 4.470 -0.001 0.000 0.315 105 S C 0.647 175.265 174.600 0.030 0.000 1.106 105 S CA -0.154 58.060 58.200 0.024 0.000 1.107 105 S CB 1.415 64.628 63.200 0.021 0.000 0.990 105 S HN 0.911 nan 8.310 nan 0.000 0.471 106 L N 2.674 123.916 121.223 0.031 0.000 1.978 106 L HA -0.103 4.237 4.340 -0.001 0.000 0.218 106 L C 0.815 177.706 176.870 0.035 0.000 1.075 106 L CA 1.923 56.781 54.840 0.030 0.000 0.767 106 L CB -0.252 41.824 42.059 0.028 0.000 0.890 106 L HN 0.836 nan 8.230 nan 0.000 0.434 107 K N -1.956 118.472 120.400 0.048 0.000 2.395 107 K HA 0.736 5.055 4.320 -0.001 0.000 0.245 107 K C -1.519 175.124 176.600 0.071 0.000 1.017 107 K CA -0.856 55.467 56.287 0.060 0.000 0.852 107 K CB 1.820 34.366 32.500 0.076 0.000 1.311 107 K HN -0.179 nan 8.250 nan 0.000 0.452 108 L N 1.564 122.828 121.223 0.069 0.000 2.614 108 L HA 0.285 4.624 4.340 -0.001 0.000 0.264 108 L C -1.675 175.190 176.870 -0.008 0.000 0.940 108 L CA -0.460 54.430 54.840 0.084 0.000 0.903 108 L CB 1.646 43.721 42.059 0.026 0.000 1.306 108 L HN 0.693 nan 8.230 nan 0.000 0.410 109 Y N 1.499 121.802 120.300 0.004 0.000 2.393 109 Y HA 0.697 5.247 4.550 -0.001 0.000 0.338 109 Y C 0.447 176.350 175.900 0.004 0.000 1.029 109 Y CA -0.760 57.342 58.100 0.004 0.000 1.239 109 Y CB 0.712 39.174 38.460 0.003 0.000 1.170 109 Y HN 0.595 nan 8.280 nan 0.000 0.515 110 A N 3.581 126.446 122.820 0.075 0.000 3.355 110 A HA 0.193 4.512 4.320 -0.001 0.000 0.290 110 A C 0.556 178.178 177.584 0.063 0.000 0.973 110 A CA -0.494 51.569 52.037 0.044 0.000 0.933 110 A CB -0.197 18.797 19.000 -0.010 0.000 1.138 110 A HN 0.837 nan 8.150 nan 0.000 0.490 111 D N 0.523 120.980 120.400 0.095 0.000 2.117 111 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 111 D C 0.938 177.264 176.300 0.042 0.000 0.987 111 D CA 1.723 55.761 54.000 0.064 0.000 0.829 111 D CB 0.324 41.163 40.800 0.065 0.000 0.961 111 D HN 0.474 nan 8.370 nan 0.000 0.460 112 D N -0.443 119.983 120.400 0.043 0.000 2.183 112 D HA 0.028 4.667 4.640 -0.001 0.000 0.205 112 D C 0.427 176.742 176.300 0.025 0.000 0.962 112 D CA 0.289 54.307 54.000 0.030 0.000 0.849 112 D CB -0.176 40.641 40.800 0.029 0.000 0.978 112 D HN 0.000 nan 8.370 nan 0.000 0.488 113 S N 0.215 115.935 115.700 0.033 0.000 2.558 113 S HA 0.186 4.655 4.470 -0.001 0.000 0.288 113 S C 1.256 175.858 174.600 0.004 0.000 1.318 113 S CA 0.062 58.276 58.200 0.022 0.000 1.056 113 S CB 1.486 64.699 63.200 0.021 0.000 0.853 113 S HN 0.254 nan 8.310 nan 0.000 0.505 114 A N 4.056 126.876 122.820 0.001 0.000 2.119 114 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 114 A C 0.434 178.011 177.584 -0.012 0.000 1.153 114 A CA 0.554 52.588 52.037 -0.004 0.000 0.692 114 A CB -1.327 17.672 19.000 -0.001 0.000 0.799 114 A HN 0.784 nan 8.150 nan 0.000 0.458 115 P HA 0.285 nan 4.420 nan 0.000 0.214 115 P C 0.453 177.735 177.300 -0.030 0.000 1.152 115 P CA 1.079 64.163 63.100 -0.026 0.000 0.874 115 P CB -0.155 31.523 31.700 -0.036 0.000 0.782 116 A N 0.779 123.576 122.820 -0.040 0.000 2.252 116 A HA 0.434 4.753 4.320 -0.001 0.000 0.309 116 A C -0.035 177.531 177.584 -0.030 0.000 1.285 116 A CA -0.313 51.698 52.037 -0.043 0.000 0.900 116 A CB 0.105 19.064 19.000 -0.069 0.000 1.157 116 A HN 0.129 nan 8.150 nan 0.000 0.536 117 L N 2.912 124.122 121.223 -0.023 0.000 2.872 117 L HA 0.367 4.707 4.340 -0.001 0.000 0.245 117 L C 1.636 178.500 176.870 -0.010 0.000 1.211 117 L CA 0.849 55.680 54.840 -0.015 0.000 1.013 117 L CB -0.654 41.397 42.059 -0.013 0.000 1.326 117 L HN 0.786 nan 8.230 nan 0.000 0.525 118 A N 0.450 123.264 122.820 -0.010 0.000 1.821 118 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 118 A C 2.017 179.601 177.584 0.000 0.000 1.214 118 A CA 1.782 53.817 52.037 -0.003 0.000 0.608 118 A CB -0.620 18.379 19.000 -0.002 0.000 0.862 118 A HN 0.539 nan 8.150 nan 0.000 0.448 119 I N -2.048 118.523 120.570 0.001 0.000 4.730 119 I HA -0.448 3.722 4.170 -0.001 0.000 0.062 119 I C 0.326 176.444 176.117 0.002 0.000 0.636 119 I CA 2.408 63.709 61.300 0.002 0.000 0.533 119 I CB -1.033 36.965 38.000 -0.003 0.000 0.511 119 I HN 0.302 nan 8.210 nan 0.000 0.169 120 K N 2.370 122.768 120.400 -0.003 0.000 2.213 120 K HA 0.651 4.970 4.320 -0.001 0.000 0.270 120 K C 0.271 176.867 176.600 -0.006 0.000 1.002 120 K CA 0.005 56.289 56.287 -0.005 0.000 0.868 120 K CB 1.540 34.035 32.500 -0.008 0.000 1.093 120 K HN 0.765 nan 8.250 nan 0.000 0.454 121 A N 2.201 125.017 122.820 -0.006 0.000 6.182 121 A HA -0.325 3.994 4.320 -0.001 0.000 0.285 121 A C 1.159 178.741 177.584 -0.003 0.000 1.979 121 A CA 1.299 53.331 52.037 -0.008 0.000 0.740 121 A CB -1.835 17.157 19.000 -0.014 0.000 1.172 121 A HN 0.921 nan 8.150 nan 0.000 0.388 122 T N -2.559 111.992 114.554 -0.004 0.000 11.467 122 T HA -0.438 3.911 4.350 -0.001 0.000 0.418 122 T C 1.409 176.113 174.700 0.008 0.000 1.452 122 T CA 4.234 66.335 62.100 0.001 0.000 2.418 122 T CB -1.829 67.039 68.868 0.001 0.000 2.886 122 T HN 1.703 nan 8.240 nan 0.000 0.971 123 M N 1.052 120.659 119.600 0.011 0.000 2.197 123 M HA 0.241 4.721 4.480 -0.001 0.000 0.241 123 M C 2.043 178.352 176.300 0.016 0.000 1.225 123 M CA 1.763 57.075 55.300 0.021 0.000 1.079 123 M CB -0.930 31.685 32.600 0.025 0.000 1.090 123 M HN 0.224 nan 8.290 nan 0.000 0.456 124 E N 1.668 121.876 120.200 0.014 0.000 2.368 124 E HA -0.345 4.005 4.350 -0.001 0.000 0.222 124 E C 1.724 178.312 176.600 -0.019 0.000 1.099 124 E CA 2.890 59.291 56.400 0.001 0.000 0.885 124 E CB -0.227 29.467 29.700 -0.010 0.000 0.754 124 E HN 0.695 nan 8.360 nan 0.000 0.466 125 K N -0.180 120.208 120.400 -0.020 0.000 2.243 125 K HA -0.029 4.291 4.320 -0.001 0.000 0.201 125 K C 1.937 178.509 176.600 -0.046 0.000 1.051 125 K CA 1.685 57.951 56.287 -0.035 0.000 0.970 125 K CB -0.384 32.100 32.500 -0.026 0.000 0.755 125 K HN 0.178 nan 8.250 nan 0.000 0.465 126 T N -2.573 111.966 114.554 -0.024 0.000 3.065 126 T HA 0.247 4.597 4.350 -0.001 0.000 0.252 126 T C 1.597 176.294 174.700 -0.005 0.000 1.099 126 T CA 0.035 62.122 62.100 -0.021 0.000 1.063 126 T CB 0.123 69.001 68.868 0.017 0.000 0.948 126 T HN 0.134 nan 8.240 nan 0.000 0.506 127 K N 0.953 121.362 120.400 0.015 0.000 2.225 127 K HA 0.256 4.576 4.320 -0.001 0.000 0.204 127 K C 1.334 178.001 176.600 0.112 0.000 1.047 127 K CA 0.121 56.454 56.287 0.076 0.000 0.970 127 K CB 0.120 32.668 32.500 0.081 0.000 0.939 127 K HN 0.032 nan 8.250 nan 0.000 0.472 128 K N 1.802 122.225 120.400 0.038 0.000 2.942 128 K HA -0.024 4.295 4.320 -0.001 0.000 0.249 128 K C -0.559 176.053 176.600 0.019 0.000 0.911 128 K CA 0.411 56.700 56.287 0.005 0.000 1.100 128 K CB 0.075 32.511 32.500 -0.106 0.000 0.952 128 K HN -0.108 nan 8.250 nan 0.000 0.467 129 R N 0.260 120.784 120.500 0.039 0.000 2.295 129 R HA 0.415 4.754 4.340 -0.001 0.000 0.324 129 R C -0.808 175.799 176.300 0.512 0.000 0.968 129 R CA -0.548 55.503 56.100 -0.083 0.000 0.837 129 R CB 0.260 30.128 30.300 -0.721 0.000 1.133 129 R HN 0.044 nan 8.270 nan 0.000 0.450 130 F N 0.249 120.588 119.950 0.648 0.000 2.831 130 F HA 0.177 4.704 4.527 -0.001 0.000 0.318 130 F C 0.521 176.404 175.800 0.138 0.000 1.174 130 F CA -0.691 57.438 58.000 0.216 0.000 0.918 130 F CB 1.601 40.652 39.000 0.086 0.000 1.364 130 F HN 0.426 nan 8.300 nan 0.000 0.475 131 D N 0.480 120.767 120.400 -0.188 0.000 2.190 131 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 131 D C 0.208 176.516 176.300 0.013 0.000 0.992 131 D CA 1.162 55.050 54.000 -0.187 0.000 0.854 131 D CB -1.114 39.594 40.800 -0.153 0.000 0.936 131 D HN 0.489 nan 8.370 nan 0.000 0.462 132 N N -0.408 118.439 118.700 0.245 0.000 2.518 132 N HA -0.091 4.649 4.740 -0.001 0.000 0.266 132 N C -0.733 175.126 175.510 0.581 0.000 1.196 132 N CA -0.206 53.004 53.050 0.265 0.000 0.947 132 N CB 0.405 39.027 38.487 0.225 0.000 1.098 132 N HN -0.115 nan 8.380 nan 0.000 0.450 133 Y N 1.402 121.662 120.300 -0.066 0.000 2.719 133 Y HA 0.372 4.922 4.550 -0.001 0.000 0.251 133 Y C 1.401 177.099 175.900 -0.336 0.000 1.159 133 Y CA -0.140 57.857 58.100 -0.173 0.000 1.166 133 Y CB 0.324 38.656 38.460 -0.213 0.000 1.219 133 Y HN 0.999 nan 8.280 nan 0.000 0.551 134 G N 1.101 109.873 108.800 -0.045 0.000 2.536 134 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.277 134 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.277 134 G C 0.917 175.887 174.900 0.116 0.000 1.155 134 G CA 0.898 46.018 45.100 0.034 0.000 0.960 134 G HN 0.286 nan 8.290 nan 0.000 0.544 135 K N -3.945 116.569 120.400 0.191 0.000 2.400 135 K HA 0.074 4.393 4.320 -0.001 0.000 0.186 135 K C 0.929 177.728 176.600 0.333 0.000 2.562 135 K CA 0.642 57.051 56.287 0.202 0.000 1.343 135 K CB -0.432 32.166 32.500 0.164 0.000 2.827 135 K HN 1.075 nan 8.250 nan 0.000 0.414 136 Y N -0.136 120.242 120.300 0.130 0.000 4.936 136 Y HA -0.336 4.213 4.550 -0.001 0.000 0.260 136 Y C 0.739 176.744 175.900 0.174 0.000 0.928 136 Y CA 1.085 59.277 58.100 0.153 0.000 1.869 136 Y CB -1.309 37.258 38.460 0.178 0.000 1.344 136 Y HN 0.644 nan 8.280 nan 0.000 0.521 137 G N 0.408 109.383 108.800 0.293 0.000 2.660 137 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.321 137 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.321 137 G C -0.049 175.015 174.900 0.273 0.000 1.246 137 G CA 0.605 45.859 45.100 0.258 0.000 1.000 137 G HN 1.227 nan 8.290 nan 0.000 0.550 138 L N -2.054 119.332 121.223 0.273 0.000 1.383 138 L HA -0.108 4.231 4.340 -0.001 0.000 0.492 138 L C 1.313 178.270 176.870 0.146 0.000 1.002 138 L CA 0.274 55.242 54.840 0.213 0.000 1.155 138 L CB -0.455 41.778 42.059 0.290 0.000 1.740 138 L HN 0.697 nan 8.230 nan 0.000 0.964 139 L N 2.240 123.495 121.223 0.052 0.000 2.093 139 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 139 L C 0.942 177.798 176.870 -0.023 0.000 1.085 139 L CA 1.081 55.919 54.840 -0.004 0.000 0.755 139 L CB -0.215 41.792 42.059 -0.086 0.000 0.904 139 L HN 0.861 nan 8.230 nan 0.000 0.435 140 C N 1.007 120.293 119.300 -0.024 0.000 1.590 140 C HA -0.057 4.402 4.460 -0.001 0.000 0.220 140 C C 1.366 176.246 174.990 -0.183 0.000 0.769 140 C CA -0.531 58.443 59.018 -0.074 0.000 3.283 140 C CB -2.354 25.391 27.740 0.010 0.000 1.854 140 C HN 0.679 nan 8.230 nan 0.000 0.237 141 G N 3.318 111.925 108.800 -0.322 0.000 2.514 141 G HA2 0.604 4.563 3.960 -0.001 0.000 0.245 141 G HA3 0.604 4.563 3.960 -0.001 0.000 0.245 141 G C 0.412 175.179 174.900 -0.222 0.000 1.488 141 G CA 0.336 45.042 45.100 -0.656 0.000 1.063 141 G HN 1.723 nan 8.290 nan 0.000 0.557 142 S N -1.397 114.222 115.700 -0.136 0.000 2.584 142 S HA 0.372 4.842 4.470 -0.001 0.000 0.273 142 S C 0.361 174.961 174.600 -0.001 0.000 1.311 142 S CA 0.640 58.814 58.200 -0.044 0.000 1.034 142 S CB 1.670 64.852 63.200 -0.031 0.000 0.939 142 S HN 0.792 nan 8.310 nan 0.000 0.513 143 D N 0.865 121.263 120.400 -0.003 0.000 2.911 143 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 143 D C 1.043 177.327 176.300 -0.026 0.000 1.041 143 D CA 2.527 56.527 54.000 0.000 0.000 1.013 143 D CB -1.477 39.326 40.800 0.005 0.000 1.093 143 D HN 1.780 nan 8.370 nan 0.000 0.431 144 G N -1.072 107.700 108.800 -0.047 0.000 2.184 144 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 144 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 144 G C 0.225 174.914 174.900 -0.352 0.000 0.975 144 G CA 0.444 45.484 45.100 -0.100 0.000 0.642 144 G HN 0.499 nan 8.290 nan 0.000 0.536 145 L N 1.180 122.274 121.223 -0.215 0.000 2.499 145 L HA 0.284 4.624 4.340 -0.001 0.000 0.273 145 L C -1.606 175.213 176.870 -0.085 0.000 1.195 145 L CA -1.294 53.417 54.840 -0.215 0.000 0.882 145 L CB -0.090 41.919 42.059 -0.083 0.000 1.133 145 L HN -0.036 nan 8.230 nan 0.000 0.483 146 P HA 0.149 nan 4.420 nan 0.000 0.271 146 P C -0.648 176.727 177.300 0.125 0.000 1.216 146 P CA 0.138 63.238 63.100 0.001 0.000 0.776 146 P CB 0.466 32.151 31.700 -0.026 0.000 0.881 147 H N 1.662 120.682 119.070 -0.083 0.000 2.524 147 H HA 0.429 4.984 4.556 -0.001 0.000 0.353 147 H C -0.373 174.899 175.328 -0.093 0.000 1.136 147 H CA -1.030 54.971 56.048 -0.079 0.000 1.193 147 H CB 1.735 31.447 29.762 -0.084 0.000 1.558 147 H HN 0.254 nan 8.280 nan 0.000 0.515 148 L N 1.175 122.402 121.223 0.008 0.000 2.294 148 L HA 0.333 4.673 4.340 -0.001 0.000 0.283 148 L C 0.162 176.985 176.870 -0.078 0.000 1.015 148 L CA -0.337 54.480 54.840 -0.038 0.000 0.831 148 L CB 0.537 42.607 42.059 0.018 0.000 1.217 148 L HN 0.507 nan 8.230 nan 0.000 0.420 149 I N 2.978 123.446 120.570 -0.172 0.000 2.202 149 I HA -0.102 4.068 4.170 -0.001 0.000 0.242 149 I C 1.562 177.596 176.117 -0.140 0.000 1.091 149 I CA 1.267 62.470 61.300 -0.163 0.000 1.368 149 I CB 0.103 37.974 38.000 -0.215 0.000 1.058 149 I HN 0.624 nan 8.210 nan 0.000 0.410 150 V N 0.928 120.783 119.914 -0.099 0.000 5.830 150 V HA -0.339 3.781 4.120 -0.001 0.000 0.274 150 V C 1.416 177.430 176.094 -0.134 0.000 0.632 150 V CA 0.805 63.068 62.300 -0.061 0.000 0.594 150 V CB -1.295 30.491 31.823 -0.063 0.000 0.249 150 V HN 0.509 nan 8.190 nan 0.000 0.697 151 S N 1.135 116.744 115.700 -0.152 0.000 2.478 151 S HA 0.333 4.802 4.470 -0.001 0.000 0.222 151 S C 1.510 175.892 174.600 -0.362 0.000 1.008 151 S CA 1.058 59.121 58.200 -0.228 0.000 0.928 151 S CB 0.467 63.561 63.200 -0.176 0.000 0.781 151 S HN 2.431 nan 8.310 nan 0.000 0.518 152 G N 2.874 111.295 108.800 -0.631 0.000 2.212 152 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.255 152 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.255 152 G C -0.726 172.804 174.900 -2.283 0.000 1.062 152 G CA 0.251 44.538 45.100 -1.356 0.000 0.815 152 G HN 0.592 nan 8.290 nan 0.000 0.497 153 D N -1.848 117.436 120.400 -1.860 0.000 2.570 153 D HA 0.653 5.292 4.640 -0.001 0.000 0.244 153 D C 0.547 176.617 176.300 -0.384 0.000 1.178 153 D CA -0.152 53.364 54.000 -0.806 0.000 0.881 153 D CB 0.589 41.157 40.800 -0.387 0.000 1.453 153 D HN 0.179 nan 8.370 nan 0.000 0.447 154 Q N -0.448 119.320 119.800 -0.053 0.000 2.015 154 Q HA -0.297 4.042 4.340 -0.001 0.000 0.393 154 Q C 1.086 177.070 176.000 -0.026 0.000 0.701 154 Q CA 1.684 57.436 55.803 -0.085 0.000 0.921 154 Q CB -0.804 27.798 28.738 -0.227 0.000 2.909 154 Q HN 0.670 nan 8.270 nan 0.000 0.814 155 R N 0.234 120.534 120.500 -0.333 0.000 2.140 155 R HA 0.069 4.409 4.340 -0.001 0.000 0.213 155 R C 0.380 176.710 176.300 0.049 0.000 1.059 155 R CA 1.358 57.381 56.100 -0.129 0.000 1.000 155 R CB -0.310 29.973 30.300 -0.028 0.000 0.910 155 R HN 0.588 nan 8.270 nan 0.000 0.455 156 H N -1.204 117.925 119.070 0.098 0.000 2.690 156 H HA 0.149 4.705 4.556 -0.001 0.000 0.289 156 H C -0.144 175.113 175.328 -0.117 0.000 1.089 156 H CA -0.561 55.517 56.048 0.050 0.000 1.299 156 H CB 0.310 30.054 29.762 -0.030 0.000 1.405 156 H HN 0.035 nan 8.280 nan 0.000 0.463 157 W N 1.450 122.807 121.300 0.096 0.000 4.084 157 W HA 0.273 4.932 4.660 -0.000 0.000 0.203 157 W C 1.604 178.170 176.519 0.079 0.000 1.101 157 W CA -0.118 57.268 57.345 0.069 0.000 1.673 157 W CB -0.021 29.457 29.460 0.029 0.000 0.705 157 W HN 0.631 nan 8.180 nan 0.000 0.897 158 G N 1.109 110.088 108.800 0.298 0.000 3.943 158 G HA2 0.305 4.265 3.960 -0.001 0.000 0.275 158 G HA3 0.305 4.265 3.960 -0.001 0.000 0.275 158 G C 0.166 175.141 174.900 0.125 0.000 1.234 158 G CA -0.080 45.121 45.100 0.168 0.000 1.522 158 G HN 0.211 nan 8.290 nan 0.000 0.636 159 E N -0.659 119.648 120.200 0.178 0.000 2.660 159 E HA 0.326 4.676 4.350 -0.001 0.000 0.216 159 E C -0.054 176.718 176.600 0.286 0.000 0.986 159 E CA -0.210 56.291 56.400 0.169 0.000 1.037 159 E CB 0.545 30.339 29.700 0.157 0.000 1.041 159 E HN 0.424 nan 8.360 nan 0.000 0.480 160 F N -1.400 118.576 119.950 0.043 0.000 2.065 160 F HA 0.059 4.586 4.527 -0.001 0.000 0.343 160 F C 1.000 176.831 175.800 0.052 0.000 0.923 160 F CA -0.052 57.969 58.000 0.035 0.000 1.107 160 F CB 0.416 39.429 39.000 0.022 0.000 1.331 160 F HN -0.085 nan 8.300 nan 0.000 0.578 161 I N 0.437 121.167 120.570 0.266 0.000 2.188 161 I HA -0.103 4.067 4.170 -0.001 0.000 0.237 161 I C 2.219 178.400 176.117 0.107 0.000 1.073 161 I CA 1.859 63.271 61.300 0.187 0.000 1.359 161 I CB -1.963 36.157 38.000 0.200 0.000 1.083 161 I HN 0.074 nan 8.210 nan 0.000 0.412 162 T N 2.939 117.552 114.554 0.099 0.000 2.620 162 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 162 T C -0.751 173.958 174.700 0.014 0.000 1.044 162 T CA 2.173 64.299 62.100 0.044 0.000 1.161 162 T CB -1.495 67.395 68.868 0.036 0.000 0.862 162 T HN 0.341 nan 8.240 nan 0.000 0.438 163 P HA 0.284 nan 4.420 nan 0.000 0.261 163 P C 1.081 178.363 177.300 -0.030 0.000 1.352 163 P CA 0.331 63.422 63.100 -0.016 0.000 0.891 163 P CB -0.028 31.652 31.700 -0.033 0.000 1.383 164 G N 0.665 109.459 108.800 -0.010 0.000 2.599 164 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.210 164 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.210 164 G C 1.410 176.363 174.900 0.089 0.000 1.177 164 G CA 0.028 45.126 45.100 -0.004 0.000 0.835 164 G HN 0.088 nan 8.290 nan 0.000 0.575 165 I N 0.645 121.266 120.570 0.085 0.000 2.264 165 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 165 I C 2.656 178.809 176.117 0.060 0.000 1.111 165 I CA 0.674 62.028 61.300 0.090 0.000 1.382 165 I CB -0.513 37.530 38.000 0.072 0.000 1.060 165 I HN 0.091 nan 8.210 nan 0.000 0.418 166 L N 0.918 122.148 121.223 0.011 0.000 1.990 166 L HA -0.261 4.079 4.340 -0.001 0.000 0.213 166 L C 2.454 179.323 176.870 -0.003 0.000 1.072 166 L CA 1.964 56.775 54.840 -0.050 0.000 0.755 166 L CB -1.023 41.000 42.059 -0.060 0.000 0.889 166 L HN 0.119 nan 8.230 nan 0.000 0.432 167 F N -1.256 118.666 119.950 -0.047 0.000 2.095 167 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 167 F C 2.139 177.948 175.800 0.016 0.000 1.104 167 F CA 1.317 59.303 58.000 -0.023 0.000 1.232 167 F CB -0.108 38.862 39.000 -0.049 0.000 0.987 167 F HN 0.040 nan 8.300 nan 0.000 0.475 168 L N -0.254 121.123 121.223 0.257 0.000 1.955 168 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 168 L C 2.330 179.232 176.870 0.053 0.000 1.072 168 L CA 2.198 57.154 54.840 0.194 0.000 0.755 168 L CB -2.011 40.163 42.059 0.191 0.000 0.888 168 L HN 0.343 nan 8.230 nan 0.000 0.432 169 Y N -0.087 120.112 120.300 -0.168 0.000 2.102 169 Y HA -0.338 4.212 4.550 -0.001 0.000 0.280 169 Y C 2.586 178.124 175.900 -0.604 0.000 1.178 169 Y CA 1.749 59.581 58.100 -0.446 0.000 1.146 169 Y CB -0.102 38.033 38.460 -0.543 0.000 0.968 169 Y HN 0.103 nan 8.280 nan 0.000 0.504 170 I N 0.664 121.132 120.570 -0.169 0.000 2.090 170 I HA -0.197 3.972 4.170 -0.001 0.000 0.236 170 I C 1.804 177.947 176.117 0.044 0.000 1.064 170 I CA 1.097 62.278 61.300 -0.198 0.000 1.324 170 I CB -1.041 36.864 38.000 -0.158 0.000 1.044 170 I HN 0.298 nan 8.210 nan 0.000 0.399 171 A N -0.127 122.588 122.820 -0.175 0.000 2.475 171 A HA 0.357 4.677 4.320 -0.001 0.000 0.239 171 A C 1.654 179.321 177.584 0.139 0.000 1.087 171 A CA 0.512 52.520 52.037 -0.050 0.000 0.779 171 A CB -0.867 18.026 19.000 -0.177 0.000 1.036 171 A HN 0.862 nan 8.150 nan 0.000 0.506 172 G N -0.681 108.257 108.800 0.230 0.000 2.435 172 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.245 172 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.245 172 G C 0.861 176.145 174.900 0.640 0.000 1.073 172 G CA 1.403 46.727 45.100 0.375 0.000 0.638 172 G HN 2.055 nan 8.290 nan 0.000 0.521 173 W N 1.471 122.875 121.300 0.174 0.000 3.316 173 W HA 0.560 5.220 4.660 -0.001 0.000 0.327 173 W C 0.989 177.564 176.519 0.094 0.000 1.232 173 W CA 0.231 57.654 57.345 0.130 0.000 1.805 173 W CB -0.591 28.730 29.460 -0.231 0.000 1.090 173 W HN 0.231 nan 8.180 nan 0.000 0.654 174 I N 1.335 122.080 120.570 0.291 0.000 2.628 174 I HA 0.175 4.345 4.170 -0.001 0.000 0.255 174 I C 2.401 178.582 176.117 0.107 0.000 1.119 174 I CA 1.628 62.993 61.300 0.108 0.000 1.448 174 I CB -1.543 36.513 38.000 0.093 0.000 1.133 174 I HN 0.146 nan 8.210 nan 0.000 0.438 175 G N -1.340 107.571 108.800 0.185 0.000 2.833 175 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.210 175 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.210 175 G C 1.513 176.540 174.900 0.211 0.000 1.139 175 G CA -0.274 44.917 45.100 0.152 0.000 0.771 175 G HN 0.382 nan 8.290 nan 0.000 0.535 176 W N 1.661 123.028 121.300 0.112 0.000 2.374 176 W HA -0.142 4.518 4.660 -0.001 0.000 0.288 176 W C 1.944 178.509 176.519 0.078 0.000 1.218 176 W CA 1.656 59.062 57.345 0.100 0.000 1.245 176 W CB 0.217 29.816 29.460 0.231 0.000 1.126 176 W HN 0.128 nan 8.180 nan 0.000 0.545 177 V N -0.574 119.386 119.914 0.078 0.000 3.354 177 V HA 0.193 4.313 4.120 -0.001 0.000 0.258 177 V C 1.971 178.035 176.094 -0.050 0.000 1.159 177 V CA 1.798 64.066 62.300 -0.055 0.000 1.125 177 V CB -0.628 31.179 31.823 -0.027 0.000 0.774 177 V HN 0.059 nan 8.190 nan 0.000 0.464 178 G N 0.688 109.477 108.800 -0.018 0.000 2.480 178 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 178 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 178 G C 1.496 176.357 174.900 -0.064 0.000 1.200 178 G CA 0.662 45.742 45.100 -0.032 0.000 0.782 178 G HN 0.491 nan 8.290 nan 0.000 0.554 179 R N 1.022 121.465 120.500 -0.096 0.000 4.160 179 R HA 0.087 4.427 4.340 -0.001 0.000 0.216 179 R C 1.077 177.210 176.300 -0.278 0.000 2.009 179 R CA 0.824 56.825 56.100 -0.166 0.000 1.664 179 R CB -0.225 29.970 30.300 -0.175 0.000 1.216 179 R HN 0.523 nan 8.270 nan 0.000 0.648 180 S N -2.048 113.543 115.700 -0.183 0.000 4.193 180 S HA -0.059 4.410 4.470 -0.001 0.000 0.211 180 S C 0.733 175.326 174.600 -0.012 0.000 1.162 180 S CA -0.473 57.621 58.200 -0.176 0.000 1.039 180 S CB -0.445 62.592 63.200 -0.272 0.000 1.371 180 S HN 0.426 nan 8.310 nan 0.000 0.550 181 Y N 2.734 122.962 120.300 -0.119 0.000 3.180 181 Y HA 0.460 5.009 4.550 -0.001 0.000 0.386 181 Y C 0.540 176.395 175.900 -0.075 0.000 1.054 181 Y CA -0.138 57.912 58.100 -0.084 0.000 2.020 181 Y CB -0.450 37.968 38.460 -0.071 0.000 2.171 181 Y HN 0.346 nan 8.280 nan 0.000 0.415 182 L N -0.231 121.087 121.223 0.159 0.000 1.768 182 L HA 0.034 4.374 4.340 -0.001 0.000 0.178 182 L C 1.358 178.242 176.870 0.024 0.000 1.256 182 L CA 0.066 54.952 54.840 0.076 0.000 1.175 182 L CB 0.141 42.199 42.059 -0.002 0.000 2.460 182 L HN 0.154 nan 8.230 nan 0.000 0.499 183 I N 0.738 121.291 120.570 -0.028 0.000 3.605 183 I HA 0.017 4.187 4.170 -0.001 0.000 0.301 183 I C 1.704 177.798 176.117 -0.039 0.000 1.267 183 I CA 0.637 61.911 61.300 -0.044 0.000 1.236 183 I CB -0.301 37.651 38.000 -0.080 0.000 1.010 183 I HN 0.169 nan 8.210 nan 0.000 0.491 184 A N 1.704 124.508 122.820 -0.026 0.000 2.308 184 A HA 0.455 4.775 4.320 -0.001 0.000 0.217 184 A C 0.865 178.432 177.584 -0.028 0.000 1.216 184 A CA 0.055 52.066 52.037 -0.042 0.000 0.864 184 A CB -0.013 18.939 19.000 -0.080 0.000 0.902 184 A HN 0.551 nan 8.150 nan 0.000 0.499 185 I N -6.561 114.009 120.570 0.000 0.000 3.298 185 I HA 0.610 4.780 4.170 -0.001 0.000 0.315 185 I C 0.062 176.186 176.117 0.011 0.000 1.293 185 I CA -0.868 60.436 61.300 0.007 0.000 0.926 185 I CB 1.672 39.688 38.000 0.027 0.000 1.321 185 I HN 0.280 nan 8.210 nan 0.000 0.487 186 R N -0.860 119.645 120.500 0.009 0.000 3.492 186 R HA -0.070 4.269 4.340 -0.001 0.000 0.481 186 R C -1.510 174.789 176.300 -0.002 0.000 0.932 186 R CA 0.582 56.684 56.100 0.002 0.000 1.170 186 R CB -2.880 27.419 30.300 -0.001 0.000 1.892 186 R HN 0.796 nan 8.270 nan 0.000 0.493 187 D N 0.143 120.540 120.400 -0.004 0.000 2.531 187 D HA 0.478 5.118 4.640 -0.001 0.000 0.244 187 D C 0.434 176.730 176.300 -0.007 0.000 1.090 187 D CA -0.188 53.807 54.000 -0.007 0.000 0.989 187 D CB 1.239 42.033 40.800 -0.011 0.000 1.433 187 D HN 0.216 nan 8.370 nan 0.000 0.492 188 E N -0.671 119.524 120.200 -0.008 0.000 3.148 188 E HA -0.202 4.148 4.350 -0.001 0.000 0.342 188 E C -0.517 176.079 176.600 -0.006 0.000 1.461 188 E CA 1.133 57.529 56.400 -0.008 0.000 1.588 188 E CB -0.362 29.332 29.700 -0.010 0.000 1.798 188 E HN 0.283 nan 8.360 nan 0.000 0.512 189 K N 1.858 122.255 120.400 -0.005 0.000 2.164 189 K HA 0.327 4.646 4.320 -0.001 0.000 0.258 189 K C -0.300 176.298 176.600 -0.003 0.000 0.951 189 K CA -0.588 55.697 56.287 -0.004 0.000 0.844 189 K CB 1.511 34.008 32.500 -0.004 0.000 1.099 189 K HN 0.346 nan 8.250 nan 0.000 0.435 190 K N 3.723 124.121 120.400 -0.002 0.000 2.511 190 K HA -0.018 4.302 4.320 -0.001 0.000 0.280 190 K C -1.875 174.727 176.600 0.002 0.000 1.008 190 K CA -0.446 55.841 56.287 -0.000 0.000 1.050 190 K CB 0.223 32.723 32.500 -0.001 0.000 0.889 190 K HN 0.308 nan 8.250 nan 0.000 0.484 191 P HA 0.140 nan 4.420 nan 0.000 0.186 191 P C -0.956 176.350 177.300 0.010 0.000 1.881 191 P CA -0.585 62.521 63.100 0.009 0.000 1.276 191 P CB 1.019 32.725 31.700 0.009 0.000 1.649 192 T N -2.417 112.142 114.554 0.008 0.000 3.215 192 T HA 0.300 4.649 4.350 -0.001 0.000 0.271 192 T C 0.538 175.240 174.700 0.004 0.000 1.012 192 T CA -0.261 61.842 62.100 0.004 0.000 0.899 192 T CB -0.072 68.797 68.868 0.002 0.000 1.089 192 T HN 0.261 nan 8.240 nan 0.000 0.552 193 Q N -0.604 119.201 119.800 0.008 0.000 2.218 193 Q HA -0.018 4.322 4.340 -0.001 0.000 0.226 193 Q C 1.034 177.044 176.000 0.016 0.000 0.682 193 Q CA -0.134 55.672 55.803 0.006 0.000 1.504 193 Q CB -0.462 28.277 28.738 0.002 0.000 0.854 193 Q HN 0.108 nan 8.270 nan 0.000 1.032 194 K N 0.820 121.239 120.400 0.031 0.000 2.074 194 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 194 K C 1.028 177.664 176.600 0.059 0.000 1.048 194 K CA 1.963 58.282 56.287 0.053 0.000 0.926 194 K CB 0.226 32.774 32.500 0.080 0.000 0.713 194 K HN 0.291 nan 8.250 nan 0.000 0.444 195 E N 0.756 120.979 120.200 0.038 0.000 2.153 195 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 195 E C 1.959 178.535 176.600 -0.040 0.000 0.988 195 E CA 1.191 57.587 56.400 -0.008 0.000 0.811 195 E CB -0.523 29.151 29.700 -0.042 0.000 0.746 195 E HN 0.582 nan 8.360 nan 0.000 0.466 196 I N -0.637 119.921 120.570 -0.019 0.000 2.353 196 I HA -0.005 4.165 4.170 -0.001 0.000 0.248 196 I C 1.014 177.126 176.117 -0.008 0.000 1.119 196 I CA 0.064 61.351 61.300 -0.022 0.000 1.417 196 I CB -0.526 37.464 38.000 -0.017 0.000 1.078 196 I HN -0.043 nan 8.210 nan 0.000 0.421 197 I N 1.588 122.165 120.570 0.011 0.000 2.662 197 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 197 I C -0.049 176.105 176.117 0.060 0.000 1.046 197 I CA -0.634 60.682 61.300 0.026 0.000 1.361 197 I CB 0.653 38.670 38.000 0.028 0.000 1.429 197 I HN 0.227 nan 8.210 nan 0.000 0.558 198 I N 1.405 122.024 120.570 0.083 0.000 2.668 198 I HA 0.446 4.616 4.170 -0.001 0.000 0.276 198 I C -0.925 175.309 176.117 0.195 0.000 1.139 198 I CA -0.842 60.575 61.300 0.194 0.000 1.133 198 I CB 0.402 38.486 38.000 0.140 0.000 1.327 198 I HN 0.696 nan 8.210 nan 0.000 0.520 199 D N 3.708 124.184 120.400 0.127 0.000 2.378 199 D HA 0.069 4.709 4.640 -0.001 0.000 0.238 199 D C 0.880 177.115 176.300 -0.107 0.000 1.180 199 D CA -0.166 53.841 54.000 0.012 0.000 0.895 199 D CB 1.321 42.103 40.800 -0.030 0.000 1.192 199 D HN 0.456 nan 8.370 nan 0.000 0.438 200 V N -1.787 118.049 119.914 -0.130 0.000 2.832 200 V HA 0.103 4.222 4.120 -0.001 0.000 0.299 200 V C -2.324 173.797 176.094 0.045 0.000 1.201 200 V CA -1.063 61.212 62.300 -0.042 0.000 1.325 200 V CB -0.692 31.099 31.823 -0.054 0.000 0.871 200 V HN 0.615 nan 8.190 nan 0.000 0.509 201 P HA 0.322 nan 4.420 nan 0.000 0.268 201 P C 0.581 177.933 177.300 0.086 0.000 1.204 201 P CA -0.008 63.152 63.100 0.100 0.000 0.768 201 P CB 0.369 32.095 31.700 0.043 0.000 0.842 202 L N 0.748 122.038 121.223 0.111 0.000 4.937 202 L HA -0.357 3.982 4.340 -0.001 0.000 0.422 202 L C 1.038 177.974 176.870 0.109 0.000 1.059 202 L CA 0.606 55.477 54.840 0.051 0.000 1.111 202 L CB -2.436 39.609 42.059 -0.024 0.000 2.033 202 L HN 0.613 nan 8.230 nan 0.000 0.708 203 A N -1.563 121.397 122.820 0.234 0.000 3.383 203 A HA -0.307 4.013 4.320 -0.001 0.000 0.264 203 A C 1.741 179.304 177.584 -0.035 0.000 1.154 203 A CA 2.093 54.178 52.037 0.081 0.000 1.179 203 A CB -2.028 17.043 19.000 0.118 0.000 1.133 203 A HN 1.290 nan 8.150 nan 0.000 0.933 204 S N 1.116 116.813 115.700 -0.005 0.000 2.406 204 S HA -0.391 4.078 4.470 -0.001 0.000 0.242 204 S C 2.265 176.862 174.600 -0.006 0.000 1.079 204 S CA 2.900 61.093 58.200 -0.013 0.000 1.133 204 S CB -1.902 61.295 63.200 -0.005 0.000 1.005 204 S HN 2.434 nan 8.310 nan 0.000 0.443 205 S N 3.206 118.904 115.700 -0.004 0.000 2.465 205 S HA -0.275 4.194 4.470 -0.001 0.000 0.263 205 S C 1.762 176.384 174.600 0.037 0.000 1.135 205 S CA 1.985 60.194 58.200 0.015 0.000 1.118 205 S CB -1.370 61.816 63.200 -0.024 0.000 0.994 205 S HN 0.608 nan 8.310 nan 0.000 0.455 206 L N 1.675 122.900 121.223 0.004 0.000 2.141 206 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 206 L C 2.681 179.574 176.870 0.038 0.000 1.094 206 L CA 1.018 55.865 54.840 0.012 0.000 0.763 206 L CB -0.891 41.157 42.059 -0.020 0.000 0.908 206 L HN 0.418 nan 8.230 nan 0.000 0.437 207 L N -1.530 119.686 121.223 -0.012 0.000 1.990 207 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 207 L C 2.236 179.042 176.870 -0.108 0.000 1.072 207 L CA 2.106 56.862 54.840 -0.140 0.000 0.755 207 L CB -2.129 39.805 42.059 -0.209 0.000 0.889 207 L HN 0.102 nan 8.230 nan 0.000 0.432 208 F N 0.270 120.202 119.950 -0.032 0.000 2.802 208 F HA 0.061 4.588 4.527 -0.001 0.000 0.300 208 F C 2.507 178.415 175.800 0.179 0.000 1.168 208 F CA 0.039 58.059 58.000 0.033 0.000 1.433 208 F CB -0.071 38.958 39.000 0.047 0.000 1.115 208 F HN 0.061 nan 8.300 nan 0.000 0.582 209 R N 0.271 120.977 120.500 0.343 0.000 2.091 209 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 209 R C 2.487 179.113 176.300 0.543 0.000 1.136 209 R CA 1.322 57.671 56.100 0.415 0.000 0.959 209 R CB -1.426 29.100 30.300 0.377 0.000 0.856 209 R HN 0.411 nan 8.270 nan 0.000 0.437 210 G N -0.222 108.888 108.800 0.517 0.000 2.469 210 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 210 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 210 G C 1.477 176.794 174.900 0.696 0.000 1.150 210 G CA 0.669 46.170 45.100 0.668 0.000 0.763 210 G HN 0.394 nan 8.290 nan 0.000 0.561 211 F N 2.528 123.029 119.950 0.920 0.000 2.146 211 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 211 F C 2.264 178.250 175.800 0.310 0.000 1.096 211 F CA 1.415 59.751 58.000 0.561 0.000 1.275 211 F CB 0.020 39.561 39.000 0.902 0.000 1.008 211 F HN 0.176 nan 8.300 nan 0.000 0.480 212 S N 0.672 116.783 115.700 0.684 0.000 3.456 212 S HA 0.031 4.500 4.470 -0.001 0.000 0.229 212 S C -0.718 174.111 174.600 0.382 0.000 1.416 212 S CA -0.660 57.810 58.200 0.450 0.000 1.197 212 S CB -1.462 61.976 63.200 0.397 0.000 1.201 212 S HN 0.413 nan 8.310 nan 0.000 0.479 213 W N 1.976 123.326 121.300 0.084 0.000 2.329 213 W HA 0.738 5.398 4.660 -0.001 0.000 0.312 213 W C -3.675 172.781 176.519 -0.106 0.000 1.054 213 W CA -3.714 53.573 57.345 -0.096 0.000 1.245 213 W CB 0.547 29.793 29.460 -0.357 0.000 1.255 213 W HN 0.054 nan 8.180 nan 0.000 0.436 214 P HA 0.387 nan 4.420 nan 0.000 0.300 214 P C 0.234 177.662 177.300 0.213 0.000 1.375 214 P CA -0.132 63.110 63.100 0.237 0.000 0.864 214 P CB 1.921 33.700 31.700 0.131 0.000 0.958 215 V N 2.183 122.250 119.914 0.256 0.000 0.527 215 V HA -0.397 3.722 4.120 -0.001 0.000 0.092 215 V C 1.607 177.575 176.094 -0.210 0.000 2.190 215 V CA 2.308 64.646 62.300 0.065 0.000 3.550 215 V CB -2.247 29.615 31.823 0.065 0.000 0.840 215 V HN 0.793 nan 8.190 nan 0.000 0.877 216 A N -0.438 122.282 122.820 -0.168 0.000 5.308 216 A HA -0.190 4.130 4.320 -0.001 0.000 0.321 216 A C 1.935 179.220 177.584 -0.498 0.000 1.849 216 A CA 3.820 55.628 52.037 -0.381 0.000 0.713 216 A CB -2.151 16.364 19.000 -0.809 0.000 1.360 216 A HN 2.525 nan 8.150 nan 0.000 0.384 217 A N -2.684 119.506 122.820 -1.050 0.000 1.933 217 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 217 A C 2.032 179.402 177.584 -0.357 0.000 1.175 217 A CA 2.290 53.881 52.037 -0.744 0.000 0.628 217 A CB -0.732 17.605 19.000 -1.105 0.000 0.814 217 A HN 0.982 nan 8.150 nan 0.000 0.444 218 Y N -0.287 119.678 120.300 -0.557 0.000 2.207 218 Y HA -0.241 4.309 4.550 -0.001 0.000 0.287 218 Y C 2.817 178.600 175.900 -0.194 0.000 1.156 218 Y CA 1.187 59.081 58.100 -0.344 0.000 1.182 218 Y CB 0.072 38.343 38.460 -0.316 0.000 0.979 218 Y HN 0.320 nan 8.280 nan 0.000 0.521 219 R N -0.567 119.926 120.500 -0.012 0.000 2.105 219 R HA -0.095 4.245 4.340 -0.001 0.000 0.214 219 R C 1.951 178.245 176.300 -0.010 0.000 1.091 219 R CA 1.029 57.116 56.100 -0.022 0.000 1.007 219 R CB -0.441 29.847 30.300 -0.020 0.000 0.912 219 R HN 0.300 nan 8.270 nan 0.000 0.450 220 E N 1.726 121.922 120.200 -0.007 0.000 2.160 220 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 220 E C 1.990 178.629 176.600 0.065 0.000 0.991 220 E CA 0.748 57.175 56.400 0.044 0.000 0.810 220 E CB -0.074 29.684 29.700 0.096 0.000 0.742 220 E HN 0.196 nan 8.360 nan 0.000 0.466 221 L N 0.129 121.379 121.223 0.046 0.000 2.046 221 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 221 L C 2.039 178.936 176.870 0.045 0.000 1.077 221 L CA 1.276 56.160 54.840 0.073 0.000 0.747 221 L CB -0.105 41.985 42.059 0.051 0.000 0.896 221 L HN 0.235 nan 8.230 nan 0.000 0.432 222 L N -0.588 120.647 121.223 0.020 0.000 2.217 222 L HA -0.018 4.321 4.340 -0.001 0.000 0.211 222 L C 0.088 176.961 176.870 0.003 0.000 1.107 222 L CA 0.479 55.323 54.840 0.007 0.000 0.783 222 L CB -0.564 41.490 42.059 -0.008 0.000 0.919 222 L HN 0.360 nan 8.230 nan 0.000 0.442 223 N N -0.025 118.682 118.700 0.012 0.000 2.399 223 N HA 0.495 5.234 4.740 -0.001 0.000 0.284 223 N C 0.053 175.580 175.510 0.029 0.000 1.025 223 N CA 0.492 53.550 53.050 0.013 0.000 0.885 223 N CB 2.051 40.540 38.487 0.004 0.000 1.339 223 N HN 0.212 nan 8.380 nan 0.000 0.487 224 G N 0.844 109.662 108.800 0.030 0.000 2.795 224 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.664 224 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.664 224 G C -0.007 174.923 174.900 0.048 0.000 1.381 224 G CA 0.481 45.602 45.100 0.036 0.000 0.853 224 G HN 0.782 nan 8.290 nan 0.000 0.545 225 E N -1.840 118.388 120.200 0.046 0.000 3.211 225 E HA -0.311 4.038 4.350 -0.001 0.000 0.393 225 E C 1.004 177.635 176.600 0.053 0.000 1.515 225 E CA 1.324 57.753 56.400 0.049 0.000 1.385 225 E CB -0.911 28.827 29.700 0.063 0.000 1.616 225 E HN 1.365 nan 8.360 nan 0.000 0.489 226 L N 1.674 122.935 121.223 0.064 0.000 2.562 226 L HA 0.245 4.584 4.340 -0.001 0.000 0.271 226 L C -0.046 176.867 176.870 0.073 0.000 1.167 226 L CA 0.068 54.950 54.840 0.070 0.000 0.917 226 L CB 0.300 42.410 42.059 0.085 0.000 1.187 226 L HN 0.335 nan 8.230 nan 0.000 0.482 227 V N 2.754 122.714 119.914 0.076 0.000 3.114 227 V HA 0.322 4.442 4.120 -0.001 0.000 0.308 227 V C 0.475 176.627 176.094 0.096 0.000 1.168 227 V CA -0.689 61.649 62.300 0.064 0.000 1.015 227 V CB 1.917 33.768 31.823 0.048 0.000 1.050 227 V HN 0.711 nan 8.190 nan 0.000 0.433 228 D N 1.921 122.352 120.400 0.051 0.000 2.158 228 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 228 D C 1.486 177.951 176.300 0.274 0.000 0.995 228 D CA 2.340 56.360 54.000 0.033 0.000 0.846 228 D CB 0.050 40.746 40.800 -0.174 0.000 0.941 228 D HN 0.729 nan 8.370 nan 0.000 0.456 229 N N 0.615 119.415 118.700 0.167 0.000 2.104 229 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 229 N C 1.602 177.205 175.510 0.154 0.000 1.024 229 N CA 0.817 53.967 53.050 0.166 0.000 0.853 229 N CB -0.756 37.784 38.487 0.089 0.000 1.008 229 N HN 0.256 nan 8.380 nan 0.000 0.424 230 N N 0.708 119.485 118.700 0.129 0.000 2.166 230 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 230 N C 0.594 176.170 175.510 0.110 0.000 1.019 230 N CA 0.134 53.240 53.050 0.094 0.000 0.856 230 N CB -0.410 38.122 38.487 0.074 0.000 0.993 230 N HN 0.177 nan 8.380 nan 0.000 0.426 231 F N 0.000 119.957 119.950 0.012 0.000 2.286 231 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 231 F CA 0.000 58.007 58.000 0.011 0.000 1.383 231 F CB 0.000 39.007 39.000 0.012 0.000 1.145 231 F HN 0.000 nan 8.300 nan 0.000 0.574