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 2o71_1_A DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.343 175.328 0.025 0.000 0.993 109 H CA 0.000 56.055 56.048 0.012 0.000 1.023 109 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 110 I N 2.109 122.674 120.570 -0.009 0.000 2.185 110 I HA 0.119 4.290 4.170 0.002 0.000 0.246 110 I C 3.396 179.546 176.117 0.055 0.000 1.088 110 I CA 3.786 65.067 61.300 -0.032 0.000 1.347 110 I CB -2.032 35.865 38.000 -0.171 0.000 1.041 110 I HN 1.553 nan 8.210 nan 0.000 0.415 111 L N -0.197 121.054 121.223 0.047 0.000 2.265 111 L HA -0.134 4.207 4.340 0.002 0.000 0.215 111 L C 2.011 178.991 176.870 0.184 0.000 1.117 111 L CA 2.539 57.459 54.840 0.134 0.000 0.782 111 L CB -1.804 40.290 42.059 0.059 0.000 0.914 111 L HN 0.791 nan 8.230 nan 0.000 0.441 112 N N -0.381 118.401 118.700 0.136 0.000 2.236 112 N HA 0.071 4.812 4.740 0.002 0.000 0.196 112 N C 0.865 176.457 175.510 0.136 0.000 1.114 112 N CA 0.809 53.930 53.050 0.118 0.000 0.859 112 N CB 0.402 38.932 38.487 0.071 0.000 0.982 112 N HN 0.788 nan 8.380 nan 0.000 0.493 113 S N -0.468 115.353 115.700 0.202 0.000 2.672 113 S HA 0.514 4.986 4.470 0.002 0.000 0.276 113 S C 0.285 175.026 174.600 0.236 0.000 1.207 113 S CA -0.588 57.734 58.200 0.203 0.000 1.002 113 S CB 1.960 65.286 63.200 0.209 0.000 0.998 113 S HN -0.095 nan 8.310 nan 0.000 0.542 114 S N 2.808 118.580 115.700 0.120 0.000 2.578 114 S HA 0.545 5.016 4.470 0.002 0.000 0.283 114 S C -2.367 172.237 174.600 0.007 0.000 1.195 114 S CA -1.084 57.113 58.200 -0.005 0.000 1.050 114 S CB 0.750 63.916 63.200 -0.056 0.000 1.012 114 S HN 0.723 nan 8.310 nan 0.000 0.511 115 P HA 0.127 nan 4.420 nan 0.000 0.271 115 P C -0.208 177.115 177.300 0.039 0.000 1.218 115 P CA -0.288 62.742 63.100 -0.117 0.000 0.780 115 P CB 0.605 32.106 31.700 -0.332 0.000 0.901 116 S N 0.081 115.843 115.700 0.102 0.000 2.661 116 S HA 0.293 4.764 4.470 0.002 0.000 0.265 116 S C 1.545 176.179 174.600 0.056 0.000 1.225 116 S CA 0.301 58.545 58.200 0.074 0.000 0.986 116 S CB -0.555 62.694 63.200 0.081 0.000 1.008 116 S HN 0.511 nan 8.310 nan 0.000 0.565 117 D N 0.233 120.659 120.400 0.044 0.000 2.117 117 D HA -0.055 4.587 4.640 0.002 0.000 0.197 117 D C 2.402 178.719 176.300 0.028 0.000 0.987 117 D CA 2.263 56.284 54.000 0.035 0.000 0.829 117 D CB -1.236 39.581 40.800 0.028 0.000 0.961 117 D HN 0.844 nan 8.370 nan 0.000 0.460 118 R N 0.037 120.557 120.500 0.033 0.000 2.081 118 R HA -0.111 4.231 4.340 0.002 0.000 0.235 118 R C 2.370 178.689 176.300 0.032 0.000 1.131 118 R CA 1.934 58.051 56.100 0.028 0.000 0.960 118 R CB -1.306 29.013 30.300 0.031 0.000 0.856 118 R HN 0.693 nan 8.270 nan 0.000 0.436 119 Q N -0.348 119.488 119.800 0.060 0.000 2.119 119 Q HA 0.091 4.432 4.340 0.002 0.000 0.201 119 Q C 2.264 178.267 176.000 0.005 0.000 0.972 119 Q CA 1.435 57.287 55.803 0.081 0.000 0.847 119 Q CB -0.087 28.775 28.738 0.206 0.000 0.903 119 Q HN 0.625 nan 8.270 nan 0.000 0.433 120 I N 0.823 121.384 120.570 -0.014 0.000 2.315 120 I HA -0.255 3.917 4.170 0.002 0.000 0.248 120 I C 1.998 178.069 176.117 -0.076 0.000 1.117 120 I CA 0.696 61.954 61.300 -0.070 0.000 1.404 120 I CB -0.262 37.752 38.000 0.024 0.000 1.071 120 I HN 0.289 nan 8.210 nan 0.000 0.419 121 N N 0.577 119.255 118.700 -0.036 0.000 2.188 121 N HA -0.187 4.554 4.740 0.002 0.000 0.184 121 N C 1.834 177.314 175.510 -0.050 0.000 1.018 121 N CA 1.271 54.295 53.050 -0.042 0.000 0.858 121 N CB -0.034 38.438 38.487 -0.026 0.000 0.989 121 N HN 0.509 nan 8.380 nan 0.000 0.426 122 Q N 0.360 120.138 119.800 -0.037 0.000 2.079 122 Q HA -0.099 4.243 4.340 0.002 0.000 0.200 122 Q C 2.088 178.053 176.000 -0.058 0.000 0.974 122 Q CA 0.773 56.558 55.803 -0.030 0.000 0.840 122 Q CB -0.104 28.634 28.738 0.001 0.000 0.898 122 Q HN 0.188 nan 8.270 nan 0.000 0.430 123 L N 0.828 121.987 121.223 -0.106 0.000 2.046 123 L HA -0.122 4.219 4.340 0.002 0.000 0.208 123 L C 2.163 178.932 176.870 -0.168 0.000 1.077 123 L CA 2.089 56.819 54.840 -0.185 0.000 0.747 123 L CB -0.799 41.024 42.059 -0.393 0.000 0.896 123 L HN 0.130 nan 8.230 nan 0.000 0.432 124 A N -1.294 121.434 122.820 -0.152 0.000 1.933 124 A HA -0.238 4.084 4.320 0.002 0.000 0.218 124 A C 2.187 179.728 177.584 -0.073 0.000 1.175 124 A CA 1.744 53.726 52.037 -0.093 0.000 0.628 124 A CB -0.507 18.436 19.000 -0.095 0.000 0.814 124 A HN 0.668 nan 8.150 nan 0.000 0.444 125 Q N -0.757 119.005 119.800 -0.064 0.000 2.079 125 Q HA -0.108 4.234 4.340 0.002 0.000 0.200 125 Q C 2.281 178.263 176.000 -0.030 0.000 0.974 125 Q CA 1.359 57.135 55.803 -0.045 0.000 0.840 125 Q CB -0.132 28.584 28.738 -0.037 0.000 0.898 125 Q HN 0.631 nan 8.270 nan 0.000 0.430 126 R N -0.227 120.254 120.500 -0.031 0.000 2.148 126 R HA -0.006 4.335 4.340 0.002 0.000 0.223 126 R C 0.208 176.506 176.300 -0.004 0.000 1.088 126 R CA 0.133 56.219 56.100 -0.022 0.000 0.985 126 R CB -0.065 30.220 30.300 -0.025 0.000 0.880 126 R HN 0.075 nan 8.270 nan 0.000 0.451 127 L N 0.561 121.789 121.223 0.009 0.000 2.426 127 L HA 0.172 4.513 4.340 0.002 0.000 0.271 127 L C 0.955 177.887 176.870 0.103 0.000 1.169 127 L CA 0.476 55.357 54.840 0.068 0.000 0.836 127 L CB 1.050 43.186 42.059 0.128 0.000 1.112 127 L HN 0.056 nan 8.230 nan 0.000 0.465 128 G N 3.020 111.897 108.800 0.127 0.000 2.695 128 G HA2 0.376 4.337 3.960 0.002 0.000 0.213 128 G HA3 0.376 4.337 3.960 0.002 0.000 0.213 128 G C -1.931 173.125 174.900 0.259 0.000 1.406 128 G CA -0.186 44.998 45.100 0.139 0.000 1.049 128 G HN 0.594 nan 8.290 nan 0.000 0.573 129 P HA 0.076 nan 4.420 nan 0.000 0.230 129 P C 1.206 178.463 177.300 -0.072 0.000 1.158 129 P CA 1.622 64.795 63.100 0.122 0.000 0.769 129 P CB -0.043 31.678 31.700 0.034 0.000 0.807 130 E N 0.838 121.047 120.200 0.015 0.000 2.472 130 E HA -0.151 4.200 4.350 0.002 0.000 0.200 130 E C 1.639 178.229 176.600 -0.017 0.000 1.046 130 E CA 0.910 57.287 56.400 -0.039 0.000 0.871 130 E CB -1.800 27.904 29.700 0.006 0.000 0.806 130 E HN 0.580 nan 8.360 nan 0.000 0.533 131 W N 0.533 121.843 121.300 0.017 0.000 2.342 131 W HA -0.195 4.469 4.660 0.007 0.000 0.297 131 W C 1.377 177.856 176.519 -0.067 0.000 1.213 131 W CA 1.195 58.561 57.345 0.035 0.000 1.251 131 W CB -0.416 29.097 29.460 0.088 0.000 1.136 131 W HN 0.396 nan 8.180 nan 0.000 0.526 132 E N 1.371 120.944 120.200 -1.046 0.000 2.007 132 E HA -0.188 4.164 4.350 0.002 0.000 0.194 132 E C -0.077 176.253 176.600 -0.450 0.000 0.999 132 E CA 1.988 57.760 56.400 -1.048 0.000 0.811 132 E CB -1.417 27.634 29.700 -1.081 0.000 0.762 132 E HN 0.158 nan 8.360 nan 0.000 0.450 133 P HA -0.187 nan 4.420 nan 0.000 0.218 133 P C 1.494 178.709 177.300 -0.143 0.000 1.148 133 P CA 1.266 64.253 63.100 -0.188 0.000 0.822 133 P CB -0.054 31.560 31.700 -0.144 0.000 0.784 134 M N 0.053 119.580 119.600 -0.123 0.000 2.067 134 M HA -0.144 4.338 4.480 0.002 0.000 0.260 134 M C 1.818 178.032 176.300 -0.143 0.000 1.069 134 M CA 2.109 57.360 55.300 -0.081 0.000 1.117 134 M CB -0.518 32.095 32.600 0.021 0.000 1.334 134 M HN -0.138 nan 8.290 nan 0.000 0.407 135 V N -1.171 118.624 119.914 -0.199 0.000 2.626 135 V HA -0.208 3.913 4.120 0.002 0.000 0.252 135 V C 2.144 178.159 176.094 -0.133 0.000 1.067 135 V CA 1.461 63.603 62.300 -0.262 0.000 1.081 135 V CB -1.260 30.383 31.823 -0.300 0.000 0.686 135 V HN 0.550 nan 8.190 nan 0.000 0.468 136 L N 1.675 122.827 121.223 -0.119 0.000 2.046 136 L HA -0.145 4.196 4.340 0.002 0.000 0.208 136 L C 3.037 179.875 176.870 -0.053 0.000 1.077 136 L CA 2.132 56.930 54.840 -0.070 0.000 0.747 136 L CB -0.523 41.483 42.059 -0.089 0.000 0.896 136 L HN 0.660 nan 8.230 nan 0.000 0.432 137 S N -0.384 115.270 115.700 -0.076 0.000 2.423 137 S HA -0.128 4.343 4.470 0.002 0.000 0.231 137 S C 1.779 176.333 174.600 -0.076 0.000 1.014 137 S CA 0.732 58.894 58.200 -0.064 0.000 0.965 137 S CB -0.502 62.659 63.200 -0.065 0.000 0.785 137 S HN 0.415 nan 8.310 nan 0.000 0.495 138 L N 0.780 121.935 121.223 -0.115 0.000 2.610 138 L HA 0.281 4.622 4.340 0.002 0.000 0.232 138 L C 1.963 178.770 176.870 -0.105 0.000 1.149 138 L CA 0.548 55.300 54.840 -0.148 0.000 0.872 138 L CB -0.440 41.401 42.059 -0.364 0.000 0.992 138 L HN 0.680 nan 8.230 nan 0.000 0.447 139 G N -0.731 108.076 108.800 0.010 0.000 2.229 139 G HA2 -0.174 3.787 3.960 0.002 0.000 0.189 139 G HA3 -0.174 3.787 3.960 0.002 0.000 0.189 139 G C 0.198 175.276 174.900 0.296 0.000 1.000 139 G CA -0.614 44.585 45.100 0.165 0.000 0.663 139 G HN 0.088 nan 8.290 nan 0.000 0.493 140 L N 2.138 123.493 121.223 0.219 0.000 2.436 140 L HA 0.578 4.920 4.340 0.002 0.000 0.265 140 L C 1.385 178.315 176.870 0.100 0.000 1.168 140 L CA 0.110 55.057 54.840 0.179 0.000 0.815 140 L CB 1.282 43.422 42.059 0.136 0.000 1.109 140 L HN 0.443 nan 8.230 nan 0.000 0.462 141 S N 0.503 116.256 115.700 0.087 0.000 2.713 141 S HA 0.202 4.674 4.470 0.002 0.000 0.283 141 S C 0.595 175.223 174.600 0.047 0.000 1.161 141 S CA -0.817 57.417 58.200 0.056 0.000 0.999 141 S CB 1.696 64.926 63.200 0.050 0.000 1.039 141 S HN 0.562 nan 8.310 nan 0.000 0.548 142 Q N 0.841 120.660 119.800 0.032 0.000 2.135 142 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 142 Q C 2.114 178.168 176.000 0.090 0.000 0.981 142 Q CA 2.098 57.927 55.803 0.043 0.000 0.856 142 Q CB -1.236 27.518 28.738 0.027 0.000 0.902 142 Q HN 0.882 nan 8.270 nan 0.000 0.425 143 T N 1.712 116.301 114.554 0.059 0.000 2.746 143 T HA -0.122 4.230 4.350 0.002 0.000 0.267 143 T C 1.250 176.019 174.700 0.116 0.000 1.039 143 T CA 1.328 63.468 62.100 0.066 0.000 1.142 143 T CB -0.181 68.693 68.868 0.010 0.000 0.866 143 T HN 0.230 nan 8.240 nan 0.000 0.444 144 D N 1.108 121.566 120.400 0.096 0.000 2.104 144 D HA -0.044 4.598 4.640 0.002 0.000 0.194 144 D C 2.092 178.477 176.300 0.141 0.000 0.994 144 D CA 0.934 54.998 54.000 0.107 0.000 0.830 144 D CB -0.355 40.506 40.800 0.101 0.000 0.959 144 D HN 0.368 nan 8.370 nan 0.000 0.452 145 I N -0.116 120.538 120.570 0.141 0.000 2.226 145 I HA -0.293 3.879 4.170 0.002 0.000 0.245 145 I C 2.350 178.581 176.117 0.190 0.000 1.100 145 I CA 0.859 62.261 61.300 0.170 0.000 1.374 145 I CB -0.267 37.771 38.000 0.062 0.000 1.057 145 I HN -0.018 nan 8.210 nan 0.000 0.413 146 Y N 1.744 122.080 120.300 0.059 0.000 2.181 146 Y HA -0.230 4.322 4.550 0.003 0.000 0.288 146 Y C 2.743 178.676 175.900 0.054 0.000 1.146 146 Y CA 1.634 59.763 58.100 0.048 0.000 1.164 146 Y CB -0.153 38.320 38.460 0.022 0.000 0.982 146 Y HN -0.024 nan 8.280 nan 0.000 0.515 147 R N -1.481 119.171 120.500 0.252 0.000 2.096 147 R HA -0.188 4.153 4.340 0.002 0.000 0.235 147 R C 2.331 178.692 176.300 0.102 0.000 1.127 147 R CA 1.425 57.619 56.100 0.157 0.000 0.968 147 R CB -0.907 29.463 30.300 0.117 0.000 0.861 147 R HN 0.364 nan 8.270 nan 0.000 0.440 148 C N 0.796 120.175 119.300 0.132 0.000 2.413 148 C HA -0.096 4.366 4.460 0.002 0.000 0.276 148 C C 2.387 177.462 174.990 0.142 0.000 1.248 148 C CA 0.813 59.922 59.018 0.151 0.000 1.742 148 C CB -0.561 27.279 27.740 0.167 0.000 2.017 148 C HN 0.463 nan 8.230 nan 0.000 0.481 149 K N 1.106 121.563 120.400 0.095 0.000 2.025 149 K HA -0.064 4.257 4.320 0.002 0.000 0.207 149 K C 2.296 178.870 176.600 -0.043 0.000 1.049 149 K CA 1.506 57.809 56.287 0.027 0.000 0.933 149 K CB -0.376 32.091 32.500 -0.055 0.000 0.714 149 K HN 0.445 nan 8.250 nan 0.000 0.438 150 A N 2.042 124.822 122.820 -0.066 0.000 1.978 150 A HA -0.191 4.130 4.320 0.002 0.000 0.220 150 A C 1.693 179.218 177.584 -0.099 0.000 1.170 150 A CA 1.687 53.685 52.037 -0.065 0.000 0.636 150 A CB -0.458 18.554 19.000 0.020 0.000 0.810 150 A HN 0.240 nan 8.150 nan 0.000 0.448 151 N N -0.444 118.178 118.700 -0.131 0.000 2.396 151 N HA -0.037 4.704 4.740 0.002 0.000 0.180 151 N C -0.343 174.795 175.510 -0.620 0.000 1.028 151 N CA 0.886 53.729 53.050 -0.345 0.000 0.893 151 N CB -0.199 38.051 38.487 -0.394 0.000 0.967 151 N HN 0.724 nan 8.380 nan 0.000 0.440 152 H N -1.623 117.411 119.070 -0.059 0.000 2.439 152 H HA 0.260 4.818 4.556 0.003 0.000 0.228 152 H C -1.845 173.405 175.328 -0.129 0.000 1.423 152 H CA -1.260 54.745 56.048 -0.072 0.000 1.386 152 H CB 1.431 31.158 29.762 -0.058 0.000 1.641 152 H HN 0.010 nan 8.280 nan 0.000 0.508 153 P HA -0.193 nan 4.420 nan 0.000 0.217 153 P C 0.559 177.585 177.300 -0.457 0.000 1.148 153 P CA 1.433 64.299 63.100 -0.391 0.000 0.828 153 P CB 0.288 31.612 31.700 -0.627 0.000 0.783 154 H N -2.863 116.232 119.070 0.040 0.000 2.469 154 H HA 0.323 4.880 4.556 0.001 0.000 0.286 154 H C 0.075 175.420 175.328 0.028 0.000 1.106 154 H CA -0.049 56.016 56.048 0.029 0.000 1.055 154 H CB -0.180 29.595 29.762 0.022 0.000 1.618 154 H HN 0.080 nan 8.280 nan 0.000 0.559 155 N N 1.018 119.770 118.700 0.087 0.000 2.793 155 N HA 0.027 4.769 4.740 0.002 0.000 0.251 155 N C 0.800 176.292 175.510 -0.030 0.000 1.308 155 N CA -0.059 53.012 53.050 0.035 0.000 0.781 155 N CB 1.008 39.514 38.487 0.032 0.000 1.439 155 N HN -0.175 nan 8.380 nan 0.000 0.562 156 V N 2.254 122.147 119.914 -0.036 0.000 2.392 156 V HA -0.252 3.870 4.120 0.002 0.000 0.249 156 V C 2.448 178.417 176.094 -0.208 0.000 1.059 156 V CA 2.151 64.399 62.300 -0.086 0.000 1.051 156 V CB -0.354 31.453 31.823 -0.026 0.000 0.658 156 V HN 0.636 nan 8.190 nan 0.000 0.455 157 Q N 0.593 120.294 119.800 -0.165 0.000 2.077 157 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 157 Q C 2.261 178.100 176.000 -0.269 0.000 0.989 157 Q CA 2.649 58.334 55.803 -0.196 0.000 0.853 157 Q CB -0.463 28.200 28.738 -0.124 0.000 0.907 157 Q HN 0.598 nan 8.270 nan 0.000 0.418 158 S N 0.056 115.576 115.700 -0.300 0.000 2.419 158 S HA -0.173 4.298 4.470 0.002 0.000 0.233 158 S C 1.779 176.002 174.600 -0.628 0.000 1.016 158 S CA 1.246 59.130 58.200 -0.527 0.000 0.974 158 S CB -0.216 62.543 63.200 -0.735 0.000 0.786 158 S HN 0.474 nan 8.310 nan 0.000 0.492 159 Q N 0.451 120.001 119.800 -0.417 0.000 2.046 159 Q HA -0.068 4.274 4.340 0.002 0.000 0.200 159 Q C 2.301 177.992 176.000 -0.516 0.000 0.975 159 Q CA 1.454 57.079 55.803 -0.297 0.000 0.836 159 Q CB -0.376 28.229 28.738 -0.222 0.000 0.896 159 Q HN 0.389 nan 8.270 nan 0.000 0.428 160 V N 0.294 119.750 119.914 -0.763 0.000 2.343 160 V HA -0.211 3.910 4.120 0.002 0.000 0.247 160 V C 2.242 178.205 176.094 -0.218 0.000 1.051 160 V CA 1.296 63.106 62.300 -0.815 0.000 1.036 160 V CB -0.493 30.866 31.823 -0.773 0.000 0.654 160 V HN 0.175 nan 8.190 nan 0.000 0.451 161 V N 0.106 119.916 119.914 -0.173 0.000 2.295 161 V HA -0.311 3.810 4.120 0.002 0.000 0.246 161 V C 2.498 178.601 176.094 0.015 0.000 1.049 161 V CA 2.432 64.715 62.300 -0.028 0.000 1.024 161 V CB -0.555 31.212 31.823 -0.093 0.000 0.648 161 V HN 0.673 nan 8.190 nan 0.000 0.447 162 E N 0.135 120.294 120.200 -0.068 0.000 2.085 162 E HA -0.245 4.106 4.350 0.002 0.000 0.194 162 E C 2.194 178.831 176.600 0.060 0.000 0.994 162 E CA 1.457 57.873 56.400 0.027 0.000 0.801 162 E CB -0.280 29.475 29.700 0.091 0.000 0.743 162 E HN 0.570 nan 8.360 nan 0.000 0.453 163 A N 0.266 123.083 122.820 -0.005 0.000 1.865 163 A HA -0.176 4.145 4.320 0.002 0.000 0.217 163 A C 1.925 179.507 177.584 -0.003 0.000 1.191 163 A CA 1.522 53.550 52.037 -0.015 0.000 0.623 163 A CB -0.960 17.995 19.000 -0.074 0.000 0.826 163 A HN 0.384 nan 8.150 nan 0.000 0.444 164 F N -0.192 119.840 119.950 0.137 0.000 2.293 164 F HA -0.015 4.514 4.527 0.003 0.000 0.300 164 F C 2.086 178.077 175.800 0.318 0.000 1.086 164 F CA 0.840 58.985 58.000 0.243 0.000 1.375 164 F CB -0.326 38.741 39.000 0.113 0.000 1.045 164 F HN 0.125 nan 8.300 nan 0.000 0.516 165 I N -0.601 120.160 120.570 0.318 0.000 2.252 165 I HA -0.252 3.920 4.170 0.002 0.000 0.245 165 I C 2.482 178.704 176.117 0.174 0.000 1.102 165 I CA 0.917 62.341 61.300 0.206 0.000 1.385 165 I CB -0.289 37.785 38.000 0.124 0.000 1.064 165 I HN 0.002 nan 8.210 nan 0.000 0.414 166 R N -0.030 120.575 120.500 0.176 0.000 2.075 166 R HA -0.217 4.124 4.340 0.002 0.000 0.232 166 R C 1.950 178.366 176.300 0.193 0.000 1.126 166 R CA 1.486 57.670 56.100 0.139 0.000 0.963 166 R CB -0.963 29.414 30.300 0.128 0.000 0.858 166 R HN 0.522 nan 8.270 nan 0.000 0.435 167 W N 2.071 123.444 121.300 0.122 0.000 2.358 167 W HA -0.138 4.521 4.660 -0.000 0.000 0.303 167 W C 2.283 178.970 176.519 0.280 0.000 1.208 167 W CA 1.353 58.849 57.345 0.252 0.000 1.274 167 W CB -0.275 29.306 29.460 0.203 0.000 1.138 167 W HN -0.049 nan 8.180 nan 0.000 0.515 168 R N 0.107 120.591 120.500 -0.028 0.000 2.075 168 R HA -0.197 4.144 4.340 0.002 0.000 0.232 168 R C 2.470 178.631 176.300 -0.233 0.000 1.126 168 R CA 1.684 57.565 56.100 -0.364 0.000 0.963 168 R CB -0.694 29.551 30.300 -0.093 0.000 0.858 168 R HN 0.211 nan 8.270 nan 0.000 0.435 169 Q N 0.629 120.366 119.800 -0.105 0.000 2.079 169 Q HA -0.136 4.206 4.340 0.002 0.000 0.200 169 Q C 1.948 177.838 176.000 -0.184 0.000 0.974 169 Q CA 1.424 57.162 55.803 -0.108 0.000 0.840 169 Q CB 0.001 28.707 28.738 -0.054 0.000 0.898 169 Q HN 0.304 nan 8.270 nan 0.000 0.430 170 R N -0.823 119.527 120.500 -0.251 0.000 2.075 170 R HA -0.075 4.266 4.340 0.002 0.000 0.232 170 R C 1.910 177.781 176.300 -0.715 0.000 1.126 170 R CA 1.131 56.934 56.100 -0.496 0.000 0.963 170 R CB -0.204 29.712 30.300 -0.640 0.000 0.858 170 R HN 0.267 nan 8.270 nan 0.000 0.435 171 F N -0.215 119.583 119.950 -0.255 0.000 2.695 171 F HA 0.229 4.756 4.527 0.001 0.000 0.303 171 F C 1.888 177.534 175.800 -0.256 0.000 1.091 171 F CA 0.218 58.065 58.000 -0.255 0.000 1.300 171 F CB -0.065 38.742 39.000 -0.322 0.000 1.071 171 F HN 0.160 nan 8.300 nan 0.000 0.578 172 G N 1.580 110.278 108.800 -0.171 0.000 2.700 172 G HA2 -0.558 3.403 3.960 0.002 0.000 0.350 172 G HA3 -0.558 3.403 3.960 0.002 0.000 0.350 172 G C 1.598 176.428 174.900 -0.116 0.000 1.250 172 G CA 1.880 46.897 45.100 -0.139 0.000 0.978 172 G HN 0.439 nan 8.290 nan 0.000 0.551 173 K N -0.421 119.944 120.400 -0.059 0.000 2.286 173 K HA -0.087 4.234 4.320 0.002 0.000 0.203 173 K C 2.481 179.068 176.600 -0.020 0.000 1.045 173 K CA 2.564 58.832 56.287 -0.031 0.000 0.935 173 K CB -0.590 31.905 32.500 -0.009 0.000 0.737 173 K HN 0.820 nan 8.250 nan 0.000 0.460 174 Q N -0.975 118.815 119.800 -0.016 0.000 2.408 174 Q HA 0.280 4.621 4.340 0.002 0.000 0.205 174 Q C 1.038 177.018 176.000 -0.034 0.000 0.919 174 Q CA 0.262 56.074 55.803 0.014 0.000 0.932 174 Q CB 0.495 29.273 28.738 0.067 0.000 1.058 174 Q HN 0.508 nan 8.270 nan 0.000 0.517 175 A N 2.227 124.906 122.820 -0.234 0.000 3.037 175 A HA 0.203 4.524 4.320 0.002 0.000 0.272 175 A C 0.420 177.837 177.584 -0.278 0.000 1.723 175 A CA -0.144 51.471 52.037 -0.703 0.000 1.413 175 A CB -0.790 17.343 19.000 -1.446 0.000 1.112 175 A HN 0.238 nan 8.150 nan 0.000 0.606 176 T N -3.424 111.200 114.554 0.117 0.000 2.922 176 T HA 0.575 4.926 4.350 0.002 0.000 0.281 176 T C 0.675 175.503 174.700 0.213 0.000 1.005 176 T CA -0.457 61.734 62.100 0.152 0.000 0.982 176 T CB 0.398 69.360 68.868 0.156 0.000 1.158 176 T HN 0.126 nan 8.240 nan 0.000 0.566 177 F N 0.487 120.557 119.950 0.201 0.000 2.216 177 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 177 F C 2.837 178.729 175.800 0.155 0.000 1.085 177 F CA 1.246 59.342 58.000 0.160 0.000 1.326 177 F CB -0.485 38.577 39.000 0.103 0.000 1.027 177 F HN 0.569 nan 8.300 nan 0.000 0.497 178 Q N 0.386 120.361 119.800 0.292 0.000 2.084 178 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 178 Q C 2.121 178.238 176.000 0.195 0.000 0.978 178 Q CA 2.298 58.217 55.803 0.193 0.000 0.844 178 Q CB -0.518 28.294 28.738 0.124 0.000 0.898 178 Q HN 0.229 nan 8.270 nan 0.000 0.426 179 S N 0.156 115.983 115.700 0.212 0.000 2.368 179 S HA -0.075 4.397 4.470 0.002 0.000 0.225 179 S C 1.829 176.498 174.600 0.114 0.000 1.030 179 S CA 1.239 59.559 58.200 0.201 0.000 0.999 179 S CB -0.358 63.071 63.200 0.383 0.000 0.844 179 S HN 0.395 nan 8.310 nan 0.000 0.459 180 L N 0.897 122.172 121.223 0.086 0.000 2.042 180 L HA -0.174 4.167 4.340 0.002 0.000 0.210 180 L C 2.664 179.554 176.870 0.033 0.000 1.076 180 L CA 1.532 56.340 54.840 -0.054 0.000 0.749 180 L CB -0.763 41.238 42.059 -0.097 0.000 0.893 180 L HN 0.435 nan 8.230 nan 0.000 0.432 181 H N 0.929 120.028 119.070 0.048 0.000 2.352 181 H HA -0.155 4.402 4.556 0.002 0.000 0.299 181 H C 1.969 177.312 175.328 0.024 0.000 1.097 181 H CA 1.825 57.902 56.048 0.048 0.000 1.311 181 H CB 0.111 29.916 29.762 0.071 0.000 1.377 181 H HN 0.376 nan 8.280 nan 0.000 0.504 182 N N 0.050 118.870 118.700 0.201 0.000 2.188 182 N HA -0.098 4.644 4.740 0.002 0.000 0.184 182 N C 2.205 177.734 175.510 0.032 0.000 1.018 182 N CA 1.013 54.136 53.050 0.122 0.000 0.858 182 N CB -0.768 37.773 38.487 0.089 0.000 0.989 182 N HN 0.427 nan 8.380 nan 0.000 0.426 183 G N 1.728 110.524 108.800 -0.008 0.000 2.421 183 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 183 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 183 G C 1.725 176.599 174.900 -0.044 0.000 1.171 183 G CA 0.329 45.400 45.100 -0.049 0.000 0.775 183 G HN 0.200 nan 8.290 nan 0.000 0.543 184 L N 0.596 121.784 121.223 -0.058 0.000 2.042 184 L HA -0.122 4.219 4.340 0.002 0.000 0.210 184 L C 3.640 180.469 176.870 -0.068 0.000 1.076 184 L CA 1.758 56.555 54.840 -0.072 0.000 0.749 184 L CB -0.569 41.414 42.059 -0.127 0.000 0.893 184 L HN 0.354 nan 8.230 nan 0.000 0.432 185 R N 0.189 120.648 120.500 -0.068 0.000 2.096 185 R HA -0.047 4.295 4.340 0.002 0.000 0.235 185 R C 2.297 178.586 176.300 -0.018 0.000 1.127 185 R CA 1.524 57.604 56.100 -0.034 0.000 0.968 185 R CB -1.655 28.653 30.300 0.013 0.000 0.861 185 R HN 0.506 nan 8.270 nan 0.000 0.440 186 A N 0.933 123.742 122.820 -0.018 0.000 1.940 186 A HA -0.008 4.313 4.320 0.002 0.000 0.219 186 A C 2.166 179.733 177.584 -0.028 0.000 1.176 186 A CA 1.833 53.858 52.037 -0.021 0.000 0.631 186 A CB -0.435 18.549 19.000 -0.027 0.000 0.814 186 A HN 1.065 nan 8.150 nan 0.000 0.446 187 V N -2.910 116.985 119.914 -0.033 0.000 3.189 187 V HA 0.293 4.415 4.120 0.002 0.000 0.366 187 V C -0.004 176.073 176.094 -0.028 0.000 1.313 187 V CA 0.329 62.608 62.300 -0.035 0.000 1.302 187 V CB -1.514 30.286 31.823 -0.038 0.000 1.260 187 V HN 0.599 nan 8.190 nan 0.000 0.484 188 E N -1.214 118.971 120.200 -0.025 0.000 2.403 188 E HA -0.187 4.165 4.350 0.002 0.000 0.241 188 E C -0.091 176.496 176.600 -0.022 0.000 1.201 188 E CA 0.592 56.979 56.400 -0.021 0.000 0.721 188 E CB -1.597 28.092 29.700 -0.018 0.000 1.245 188 E HN 0.625 nan 8.360 nan 0.000 0.392 189 V N 1.214 121.110 119.914 -0.029 0.000 2.435 189 V HA 0.112 4.233 4.120 0.002 0.000 0.290 189 V C 0.578 176.645 176.094 -0.045 0.000 1.030 189 V CA -0.757 61.525 62.300 -0.029 0.000 0.881 189 V CB 1.786 33.595 31.823 -0.023 0.000 0.983 189 V HN 0.163 nan 8.190 nan 0.000 0.445 190 D N 7.686 128.067 120.400 -0.032 0.000 2.554 190 D HA -0.008 4.634 4.640 0.002 0.000 0.251 190 D C -1.132 175.132 176.300 -0.058 0.000 1.213 190 D CA -0.929 53.052 54.000 -0.031 0.000 0.900 190 D CB 1.493 42.287 40.800 -0.009 0.000 1.135 190 D HN 0.335 nan 8.370 nan 0.000 0.522 191 P HA -0.079 nan 4.420 nan 0.000 0.230 191 P C 1.067 178.304 177.300 -0.104 0.000 1.158 191 P CA 0.301 63.249 63.100 -0.253 0.000 0.769 191 P CB 0.323 31.652 31.700 -0.619 0.000 0.807 192 S N 0.440 116.142 115.700 0.002 0.000 2.440 192 S HA -0.133 4.338 4.470 0.002 0.000 0.238 192 S C 1.834 176.542 174.600 0.181 0.000 1.010 192 S CA 0.595 58.853 58.200 0.096 0.000 0.972 192 S CB -1.198 62.093 63.200 0.153 0.000 0.774 192 S HN 0.202 nan 8.310 nan 0.000 0.501 193 L N 1.277 122.564 121.223 0.107 0.000 2.089 193 L HA -0.199 4.142 4.340 0.002 0.000 0.213 193 L C 1.947 178.880 176.870 0.104 0.000 1.079 193 L CA 1.538 56.434 54.840 0.094 0.000 0.758 193 L CB -0.274 41.793 42.059 0.014 0.000 0.891 193 L HN 0.325 nan 8.230 nan 0.000 0.433 194 L N -0.848 120.419 121.223 0.073 0.000 2.056 194 L HA -0.240 4.101 4.340 0.002 0.000 0.207 194 L C 2.526 179.425 176.870 0.050 0.000 1.078 194 L CA 1.172 56.065 54.840 0.089 0.000 0.749 194 L CB -0.466 41.674 42.059 0.134 0.000 0.901 194 L HN 0.328 nan 8.230 nan 0.000 0.433 195 L N -1.141 120.096 121.223 0.023 0.000 1.989 195 L HA -0.266 4.076 4.340 0.002 0.000 0.211 195 L C 2.776 179.586 176.870 -0.099 0.000 1.071 195 L CA 1.286 56.083 54.840 -0.072 0.000 0.749 195 L CB -0.976 41.000 42.059 -0.138 0.000 0.890 195 L HN 0.349 nan 8.230 nan 0.000 0.431 196 H N -0.879 118.185 119.070 -0.010 0.000 2.387 196 H HA -0.210 4.347 4.556 0.001 0.000 0.299 196 H C 2.276 177.596 175.328 -0.014 0.000 1.099 196 H CA 1.837 57.878 56.048 -0.012 0.000 1.315 196 H CB -0.099 29.658 29.762 -0.009 0.000 1.380 196 H HN 0.375 nan 8.280 nan 0.000 0.513 197 M N 0.538 120.205 119.600 0.112 0.000 2.229 197 M HA -0.088 4.394 4.480 0.002 0.000 0.264 197 M C 1.344 177.655 176.300 0.020 0.000 1.063 197 M CA 1.196 56.533 55.300 0.063 0.000 1.114 197 M CB 0.156 32.797 32.600 0.069 0.000 1.387 197 M HN 0.114 nan 8.290 nan 0.000 0.420 198 L N -0.070 121.138 121.223 -0.025 0.000 2.629 198 L HA 0.192 4.534 4.340 0.002 0.000 0.230 198 L C -0.160 176.669 176.870 -0.068 0.000 1.151 198 L CA -0.025 54.765 54.840 -0.083 0.000 0.924 198 L CB -0.135 41.815 42.059 -0.182 0.000 1.137 198 L HN 0.254 nan 8.230 nan 0.000 0.457 199 E N 0.000 120.177 120.200 -0.038 0.000 2.725 199 E HA 0.000 4.351 4.350 0.002 0.000 0.291 199 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 199 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440