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 3ns6_1_A DATA FIRST_RESID 71 DATA SEQUENCE GPLGSDQYIV VNGAPVIPSA KVPVLKKALT SLFSKAGKVV NMEFPIDEAT DATA SEQUENCE GKTKGFLFVE CGSMNDAKKI IKSFHGKRLD LKHRLFLYTM KDVERYNSD 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 4.067 3.960 0.179 0.000 0.244 71 G C 0.000 174.898 174.900 -0.003 0.000 0.946 71 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 72 P HA 0.270 nan 4.420 nan 0.000 0.255 72 P C 0.553 177.935 177.300 0.136 0.000 1.248 72 P CA 0.036 63.193 63.100 0.095 0.000 0.807 72 P CB 0.430 32.173 31.700 0.072 0.000 1.150 73 L N -0.854 120.526 121.223 0.263 0.000 2.635 73 L HA 0.543 4.990 4.340 0.179 0.000 0.250 73 L C 1.190 178.211 176.870 0.252 0.000 1.117 73 L CA -1.144 53.816 54.840 0.198 0.000 0.834 73 L CB -0.338 41.769 42.059 0.080 0.000 1.544 73 L HN -0.136 nan 8.230 nan 0.000 0.511 74 G N -0.646 108.248 108.800 0.156 0.000 2.491 74 G HA2 0.138 4.205 3.960 0.179 0.000 0.242 74 G HA3 0.138 4.205 3.960 0.179 0.000 0.242 74 G C 0.737 175.777 174.900 0.233 0.000 1.266 74 G CA -0.326 44.856 45.100 0.137 0.000 0.844 74 G HN 0.643 nan 8.290 nan 0.000 0.571 75 S N 0.969 116.764 115.700 0.159 0.000 2.387 75 S HA -0.175 4.402 4.470 0.179 0.000 0.230 75 S C 1.862 176.583 174.600 0.203 0.000 1.035 75 S CA 1.783 60.079 58.200 0.161 0.000 1.014 75 S CB -0.165 63.069 63.200 0.058 0.000 0.836 75 S HN 0.862 nan 8.310 nan 0.000 0.466 76 D N 0.760 121.234 120.400 0.124 0.000 2.336 76 D HA -0.026 4.721 4.640 0.179 0.000 0.229 76 D C 1.030 177.363 176.300 0.055 0.000 1.061 76 D CA 0.195 54.246 54.000 0.085 0.000 0.875 76 D CB -0.455 40.373 40.800 0.046 0.000 0.904 76 D HN 0.396 nan 8.370 nan 0.000 0.525 77 Q N -0.889 118.938 119.800 0.044 0.000 2.319 77 Q HA 0.126 4.574 4.340 0.179 0.000 0.202 77 Q C -0.563 175.256 176.000 -0.303 0.000 0.896 77 Q CA -0.023 55.697 55.803 -0.138 0.000 0.942 77 Q CB 0.318 28.916 28.738 -0.233 0.000 1.083 77 Q HN 0.378 nan 8.270 nan 0.000 0.510 78 Y N 0.138 120.443 120.300 0.009 0.000 2.387 78 Y HA 0.491 5.156 4.550 0.192 0.000 0.336 78 Y C -0.042 175.879 175.900 0.035 0.000 1.067 78 Y CA -0.860 57.252 58.100 0.020 0.000 1.114 78 Y CB 1.257 39.718 38.460 0.002 0.000 1.208 78 Y HN -0.100 nan 8.280 nan 0.000 0.458 79 I N 2.730 123.405 120.570 0.175 0.000 2.608 79 I HA 0.444 4.721 4.170 0.179 0.000 0.295 79 I C -1.127 175.135 176.117 0.241 0.000 1.049 79 I CA -1.200 60.184 61.300 0.139 0.000 1.063 79 I CB 2.079 40.083 38.000 0.007 0.000 1.248 79 I HN 0.201 nan 8.210 nan 0.000 0.424 80 V N 5.994 126.072 119.914 0.274 0.000 2.394 80 V HA 0.367 4.594 4.120 0.179 0.000 0.282 80 V C -0.091 176.147 176.094 0.241 0.000 1.031 80 V CA -0.661 61.854 62.300 0.359 0.000 0.881 80 V CB 1.583 33.661 31.823 0.424 0.000 0.982 80 V HN 0.384 nan 8.190 nan 0.000 0.451 81 V N 5.435 125.457 119.914 0.180 0.000 2.398 81 V HA 0.499 4.726 4.120 0.179 0.000 0.286 81 V C -0.080 176.147 176.094 0.222 0.000 1.026 81 V CA -0.628 61.765 62.300 0.155 0.000 0.868 81 V CB 1.544 33.438 31.823 0.117 0.000 0.982 81 V HN 1.122 nan 8.190 nan 0.000 0.443 82 N N 2.214 121.086 118.700 0.286 0.000 2.453 82 N HA 0.761 5.609 4.740 0.179 0.000 0.290 82 N C 0.529 176.239 175.510 0.332 0.000 1.250 82 N CA -0.025 53.214 53.050 0.316 0.000 0.815 82 N CB 2.032 40.698 38.487 0.298 0.000 1.381 82 N HN 0.923 nan 8.380 nan 0.000 0.510 83 G N -2.151 106.835 108.800 0.310 0.000 2.157 83 G HA2 -0.036 4.032 3.960 0.179 0.000 0.239 83 G HA3 -0.036 4.032 3.960 0.179 0.000 0.239 83 G C 0.229 175.282 174.900 0.256 0.000 0.982 83 G CA 0.097 45.386 45.100 0.315 0.000 0.650 83 G HN 1.018 nan 8.290 nan 0.000 0.527 84 A N 0.160 123.088 122.820 0.181 0.000 2.296 84 A HA 0.777 5.205 4.320 0.179 0.000 0.264 84 A C -1.661 175.901 177.584 -0.037 0.000 1.097 84 A CA -0.934 51.136 52.037 0.055 0.000 0.811 84 A CB 0.287 19.347 19.000 0.099 0.000 1.072 84 A HN 0.161 nan 8.150 nan 0.000 0.495 85 P HA 0.209 nan 4.420 nan 0.000 0.268 85 P C -0.886 176.391 177.300 -0.039 0.000 1.205 85 P CA 0.021 62.928 63.100 -0.322 0.000 0.771 85 P CB 0.572 32.028 31.700 -0.407 0.000 0.858 86 V N 5.365 125.313 119.914 0.057 0.000 2.320 86 V HA 0.326 4.553 4.120 0.179 0.000 0.265 86 V C 0.502 176.608 176.094 0.019 0.000 1.048 86 V CA 0.090 62.420 62.300 0.050 0.000 0.865 86 V CB -0.669 31.206 31.823 0.086 0.000 1.043 86 V HN 0.380 nan 8.190 nan 0.000 0.474 87 I N 2.823 123.377 120.570 -0.026 0.000 3.074 87 I HA 0.714 4.991 4.170 0.179 0.000 0.310 87 I C -2.911 173.172 176.117 -0.057 0.000 1.153 87 I CA -3.132 58.142 61.300 -0.044 0.000 0.993 87 I CB 2.500 40.452 38.000 -0.079 0.000 1.237 87 I HN 0.235 nan 8.210 nan 0.000 0.443 88 P HA 0.033 nan 4.420 nan 0.000 0.264 88 P C 0.671 177.920 177.300 -0.085 0.000 1.183 88 P CA 0.051 63.119 63.100 -0.054 0.000 0.763 88 P CB 0.708 32.382 31.700 -0.045 0.000 0.807 89 S N 2.521 118.172 115.700 -0.082 0.000 2.507 89 S HA -0.106 4.471 4.470 0.179 0.000 0.235 89 S C 1.820 176.353 174.600 -0.111 0.000 0.988 89 S CA 0.662 58.794 58.200 -0.112 0.000 0.944 89 S CB -0.956 62.193 63.200 -0.086 0.000 0.762 89 S HN 0.460 nan 8.310 nan 0.000 0.526 90 A N 2.140 124.910 122.820 -0.083 0.000 2.024 90 A HA -0.071 4.356 4.320 0.179 0.000 0.220 90 A C 2.109 179.634 177.584 -0.099 0.000 1.164 90 A CA 1.393 53.384 52.037 -0.077 0.000 0.643 90 A CB -0.465 18.501 19.000 -0.056 0.000 0.806 90 A HN 0.620 nan 8.150 nan 0.000 0.451 91 K N -0.552 119.774 120.400 -0.122 0.000 2.404 91 K HA 0.207 4.634 4.320 0.179 0.000 0.194 91 K C 1.353 177.822 176.600 -0.219 0.000 1.023 91 K CA 0.203 56.404 56.287 -0.144 0.000 1.094 91 K CB 0.203 32.625 32.500 -0.130 0.000 0.841 91 K HN 0.279 nan 8.250 nan 0.000 0.523 92 V N 1.881 121.632 119.914 -0.271 0.000 2.332 92 V HA -0.177 4.050 4.120 0.179 0.000 0.248 92 V C -1.020 174.871 176.094 -0.338 0.000 1.055 92 V CA 1.829 63.862 62.300 -0.445 0.000 1.038 92 V CB -0.858 30.693 31.823 -0.454 0.000 0.651 92 V HN 0.189 nan 8.190 nan 0.000 0.450 93 P HA -0.098 nan 4.420 nan 0.000 0.216 93 P C 1.900 179.123 177.300 -0.128 0.000 1.150 93 P CA 1.198 64.219 63.100 -0.131 0.000 0.837 93 P CB -0.039 31.609 31.700 -0.087 0.000 0.786 94 V N -0.489 119.341 119.914 -0.139 0.000 2.307 94 V HA -0.201 4.026 4.120 0.179 0.000 0.245 94 V C 2.363 178.370 176.094 -0.144 0.000 1.045 94 V CA 1.521 63.749 62.300 -0.121 0.000 1.024 94 V CB -1.215 30.544 31.823 -0.106 0.000 0.651 94 V HN 0.055 nan 8.190 nan 0.000 0.449 95 L N 0.435 121.533 121.223 -0.208 0.000 2.083 95 L HA -0.150 4.297 4.340 0.179 0.000 0.209 95 L C 2.405 179.185 176.870 -0.150 0.000 1.083 95 L CA 2.157 56.867 54.840 -0.217 0.000 0.752 95 L CB -0.802 41.058 42.059 -0.332 0.000 0.899 95 L HN 0.288 nan 8.230 nan 0.000 0.433 96 K N -0.469 119.830 120.400 -0.168 0.000 2.026 96 K HA -0.211 4.217 4.320 0.179 0.000 0.208 96 K C 2.131 178.719 176.600 -0.019 0.000 1.048 96 K CA 1.658 57.973 56.287 0.046 0.000 0.929 96 K CB -0.062 32.479 32.500 0.068 0.000 0.713 96 K HN 0.306 nan 8.250 nan 0.000 0.439 97 K N -0.039 120.324 120.400 -0.060 0.000 2.097 97 K HA -0.086 4.341 4.320 0.179 0.000 0.205 97 K C 2.159 178.698 176.600 -0.101 0.000 1.050 97 K CA 1.100 57.347 56.287 -0.066 0.000 0.938 97 K CB -0.101 32.365 32.500 -0.057 0.000 0.718 97 K HN 0.212 nan 8.250 nan 0.000 0.442 98 A N 1.491 124.239 122.820 -0.119 0.000 1.877 98 A HA -0.124 4.303 4.320 0.179 0.000 0.216 98 A C 2.112 179.549 177.584 -0.245 0.000 1.186 98 A CA 1.235 53.184 52.037 -0.146 0.000 0.620 98 A CB -0.611 18.310 19.000 -0.131 0.000 0.822 98 A HN 0.142 nan 8.150 nan 0.000 0.443 99 L N -0.871 120.163 121.223 -0.314 0.000 2.093 99 L HA -0.124 4.323 4.340 0.179 0.000 0.208 99 L C 2.739 179.151 176.870 -0.762 0.000 1.085 99 L CA 1.630 56.062 54.840 -0.679 0.000 0.755 99 L CB -0.896 40.789 42.059 -0.624 0.000 0.904 99 L HN 0.339 nan 8.230 nan 0.000 0.435 100 T N -1.202 113.146 114.554 -0.343 0.000 2.746 100 T HA -0.201 4.256 4.350 0.179 0.000 0.267 100 T C 2.162 176.782 174.700 -0.134 0.000 1.039 100 T CA 1.732 63.727 62.100 -0.175 0.000 1.142 100 T CB -0.119 68.715 68.868 -0.056 0.000 0.866 100 T HN 0.288 nan 8.240 nan 0.000 0.444 101 S N 0.599 116.217 115.700 -0.137 0.000 2.368 101 S HA -0.012 4.565 4.470 0.179 0.000 0.225 101 S C 2.030 176.588 174.600 -0.069 0.000 1.030 101 S CA 0.874 59.028 58.200 -0.077 0.000 0.999 101 S CB -0.472 62.688 63.200 -0.068 0.000 0.844 101 S HN 0.415 nan 8.310 nan 0.000 0.459 102 L N 0.003 121.121 121.223 -0.175 0.000 2.017 102 L HA -0.040 4.407 4.340 0.179 0.000 0.208 102 L C 2.379 179.256 176.870 0.013 0.000 1.073 102 L CA 1.277 56.051 54.840 -0.109 0.000 0.745 102 L CB -0.608 41.285 42.059 -0.277 0.000 0.894 102 L HN 0.313 nan 8.230 nan 0.000 0.432 103 F N -0.122 119.657 119.950 -0.284 0.000 2.234 103 F HA -0.139 4.510 4.527 0.202 0.000 0.299 103 F C 2.787 178.608 175.800 0.037 0.000 1.087 103 F CA 0.737 58.582 58.000 -0.258 0.000 1.340 103 F CB -1.380 37.453 39.000 -0.278 0.000 1.031 103 F HN -0.009 nan 8.300 nan 0.000 0.500 104 S N -0.144 115.665 115.700 0.182 0.000 2.440 104 S HA -0.184 4.393 4.470 0.179 0.000 0.238 104 S C 1.908 176.591 174.600 0.139 0.000 1.010 104 S CA 0.910 59.187 58.200 0.129 0.000 0.972 104 S CB -0.301 62.939 63.200 0.068 0.000 0.774 104 S HN 0.412 nan 8.310 nan 0.000 0.501 105 K N 0.965 121.476 120.400 0.186 0.000 2.209 105 K HA 0.016 4.443 4.320 0.179 0.000 0.204 105 K C 2.043 178.736 176.600 0.155 0.000 1.048 105 K CA 1.167 57.552 56.287 0.163 0.000 0.940 105 K CB -0.126 32.489 32.500 0.192 0.000 0.729 105 K HN 0.365 nan 8.250 nan 0.000 0.451 106 A N 0.764 123.721 122.820 0.229 0.000 2.035 106 A HA 0.285 4.712 4.320 0.179 0.000 0.208 106 A C 0.887 178.534 177.584 0.105 0.000 1.206 106 A CA 0.834 52.962 52.037 0.152 0.000 0.773 106 A CB 0.553 19.671 19.000 0.195 0.000 0.878 106 A HN 0.306 nan 8.150 nan 0.000 0.469 107 G N -0.876 107.996 108.800 0.120 0.000 2.623 107 G HA2 0.446 4.513 3.960 0.179 0.000 0.290 107 G HA3 0.446 4.513 3.960 0.179 0.000 0.290 107 G C -1.312 173.626 174.900 0.064 0.000 1.437 107 G CA -0.665 44.475 45.100 0.067 0.000 0.798 107 G HN 0.224 nan 8.290 nan 0.000 0.488 108 K N 0.473 120.893 120.400 0.033 0.000 2.339 108 K HA 0.463 4.891 4.320 0.179 0.000 0.286 108 K C -0.421 176.191 176.600 0.019 0.000 1.050 108 K CA -0.310 55.993 56.287 0.026 0.000 0.956 108 K CB 0.811 33.317 32.500 0.009 0.000 0.990 108 K HN 0.176 nan 8.250 nan 0.000 0.475 109 V N 6.028 125.964 119.914 0.037 0.000 2.370 109 V HA 0.067 4.294 4.120 0.179 0.000 0.279 109 V C 0.974 177.078 176.094 0.017 0.000 1.029 109 V CA -0.492 61.830 62.300 0.036 0.000 0.870 109 V CB 1.397 33.267 31.823 0.080 0.000 0.984 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 V N 3.876 123.787 119.914 -0.005 0.000 2.575 110 V HA 0.191 4.419 4.120 0.179 0.000 0.242 110 V C 0.691 176.796 176.094 0.019 0.000 1.045 110 V CA 0.977 63.276 62.300 -0.002 0.000 1.065 110 V CB -0.187 31.619 31.823 -0.028 0.000 0.717 110 V HN 0.892 nan 8.190 nan 0.000 0.467 111 N N -0.701 118.016 118.700 0.028 0.000 2.591 111 N HA 0.568 5.415 4.740 0.179 0.000 0.263 111 N C -1.323 174.230 175.510 0.070 0.000 1.308 111 N CA -0.404 52.681 53.050 0.058 0.000 0.837 111 N CB 2.832 41.365 38.487 0.078 0.000 1.548 111 N HN 0.147 nan 8.380 nan 0.000 0.493 112 M N 0.925 120.573 119.600 0.079 0.000 2.378 112 M HA 0.376 4.963 4.480 0.179 0.000 0.289 112 M C -1.851 174.484 176.300 0.058 0.000 1.136 112 M CA -0.416 54.913 55.300 0.049 0.000 0.917 112 M CB 2.550 35.179 32.600 0.048 0.000 1.669 112 M HN 0.541 nan 8.290 nan 0.000 0.461 113 E N 3.525 123.709 120.200 -0.026 0.000 2.292 113 E HA 0.497 4.955 4.350 0.179 0.000 0.272 113 E C -2.073 174.407 176.600 -0.201 0.000 0.881 113 E CA -0.540 55.881 56.400 0.035 0.000 0.754 113 E CB 1.736 31.520 29.700 0.139 0.000 1.201 113 E HN 0.667 nan 8.360 nan 0.000 0.425 114 F N 4.517 124.402 119.950 -0.109 0.000 2.375 114 F HA 0.375 5.011 4.527 0.182 0.000 0.361 114 F C -1.958 173.686 175.800 -0.261 0.000 1.117 114 F CA -2.005 55.852 58.000 -0.238 0.000 1.037 114 F CB 1.380 40.271 39.000 -0.183 0.000 1.192 114 F HN 0.281 nan 8.300 nan 0.000 0.452 115 P HA 0.067 nan 4.420 nan 0.000 0.266 115 P C -0.642 176.559 177.300 -0.166 0.000 1.195 115 P CA 0.127 63.082 63.100 -0.241 0.000 0.768 115 P CB 0.603 32.028 31.700 -0.459 0.000 0.838 116 I N 1.918 122.452 120.570 -0.060 0.000 2.474 116 I HA 0.216 4.494 4.170 0.179 0.000 0.294 116 I C 0.246 176.359 176.117 -0.006 0.000 1.005 116 I CA -0.961 60.319 61.300 -0.033 0.000 1.113 116 I CB 1.460 39.450 38.000 -0.017 0.000 1.289 116 I HN 0.316 nan 8.210 nan 0.000 0.436 117 D N 4.674 125.075 120.400 0.003 0.000 2.338 117 D HA 0.003 4.750 4.640 0.179 0.000 0.255 117 D C 1.188 177.498 176.300 0.016 0.000 1.237 117 D CA 0.206 54.220 54.000 0.023 0.000 0.883 117 D CB 1.053 41.871 40.800 0.029 0.000 1.087 117 D HN 0.478 nan 8.370 nan 0.000 0.485 118 E N 3.442 123.655 120.200 0.021 0.000 2.110 118 E HA -0.234 4.223 4.350 0.179 0.000 0.193 118 E C 1.621 178.228 176.600 0.013 0.000 0.988 118 E CA 0.981 57.391 56.400 0.016 0.000 0.804 118 E CB 0.007 29.719 29.700 0.020 0.000 0.745 118 E HN 0.657 nan 8.360 nan 0.000 0.458 119 A N 0.395 123.225 122.820 0.017 0.000 1.902 119 A HA -0.159 4.268 4.320 0.179 0.000 0.217 119 A C 2.323 179.914 177.584 0.011 0.000 1.181 119 A CA 2.480 54.525 52.037 0.014 0.000 0.623 119 A CB -0.689 18.322 19.000 0.018 0.000 0.818 119 A HN 0.443 nan 8.150 nan 0.000 0.443 120 T N -5.352 109.208 114.554 0.011 0.000 3.022 120 T HA 0.411 4.868 4.350 0.179 0.000 0.250 120 T C 1.441 176.141 174.700 -0.000 0.000 1.060 120 T CA 1.094 63.198 62.100 0.007 0.000 1.013 120 T CB 0.198 69.072 68.868 0.010 0.000 0.982 120 T HN 1.707 nan 8.240 nan 0.000 0.508 121 G N 1.789 110.588 108.800 -0.002 0.000 2.155 121 G HA2 -0.269 3.798 3.960 0.179 0.000 0.257 121 G HA3 -0.269 3.798 3.960 0.179 0.000 0.257 121 G C -0.055 174.833 174.900 -0.020 0.000 0.983 121 G CA 0.396 45.489 45.100 -0.011 0.000 0.676 121 G HN 0.672 nan 8.290 nan 0.000 0.528 122 K N 1.088 121.480 120.400 -0.014 0.000 2.098 122 K HA 0.519 4.947 4.320 0.179 0.000 0.261 122 K C 1.158 177.742 176.600 -0.027 0.000 0.987 122 K CA 0.057 56.332 56.287 -0.020 0.000 0.916 122 K CB 0.810 33.308 32.500 -0.002 0.000 1.039 122 K HN 0.327 nan 8.250 nan 0.000 0.455 123 T N -0.810 113.717 114.554 -0.044 0.000 2.903 123 T HA 0.044 4.501 4.350 0.179 0.000 0.314 123 T C 0.742 175.432 174.700 -0.016 0.000 1.078 123 T CA -0.166 61.910 62.100 -0.041 0.000 1.114 123 T CB 0.601 69.444 68.868 -0.041 0.000 0.987 123 T HN 0.498 nan 8.240 nan 0.000 0.548 124 K N 0.869 121.235 120.400 -0.058 0.000 2.400 124 K HA 0.255 4.682 4.320 0.179 0.000 0.194 124 K C 1.641 178.314 176.600 0.122 0.000 1.033 124 K CA 0.424 56.726 56.287 0.025 0.000 1.021 124 K CB 0.056 32.569 32.500 0.023 0.000 0.808 124 K HN 1.015 nan 8.250 nan 0.000 0.505 125 G N 1.764 110.602 108.800 0.064 0.000 2.176 125 G HA2 -0.240 3.827 3.960 0.179 0.000 0.232 125 G HA3 -0.240 3.827 3.960 0.179 0.000 0.232 125 G C -0.024 175.003 174.900 0.213 0.000 0.986 125 G CA 0.133 45.324 45.100 0.152 0.000 0.643 125 G HN 0.349 nan 8.290 nan 0.000 0.522 126 F N -0.166 119.776 119.950 -0.013 0.000 2.611 126 F HA 0.910 5.542 4.527 0.174 0.000 0.324 126 F C -0.370 175.242 175.800 -0.313 0.000 1.061 126 F CA -1.501 56.431 58.000 -0.113 0.000 0.954 126 F CB 1.456 40.392 39.000 -0.107 0.000 1.301 126 F HN 0.438 nan 8.300 nan 0.000 0.482 127 L N -0.662 120.339 121.223 -0.371 0.000 2.540 127 L HA 0.752 5.199 4.340 0.179 0.000 0.256 127 L C -2.135 174.478 176.870 -0.427 0.000 1.001 127 L CA -0.914 53.506 54.840 -0.701 0.000 0.843 127 L CB 2.238 43.660 42.059 -1.061 0.000 1.436 127 L HN 0.618 nan 8.230 nan 0.000 0.410 128 F N 1.034 120.927 119.950 -0.095 0.000 2.458 128 F HA 0.772 5.402 4.527 0.172 0.000 0.336 128 F C -0.110 175.700 175.800 0.017 0.000 1.114 128 F CA -1.033 56.989 58.000 0.036 0.000 0.987 128 F CB 2.194 41.245 39.000 0.085 0.000 1.130 128 F HN 0.184 nan 8.300 nan 0.000 0.458 129 V N 2.327 122.387 119.914 0.243 0.000 2.487 129 V HA 0.344 4.571 4.120 0.179 0.000 0.298 129 V C -0.384 175.753 176.094 0.072 0.000 1.028 129 V CA -1.014 61.361 62.300 0.125 0.000 0.860 129 V CB 1.749 33.616 31.823 0.074 0.000 0.991 129 V HN 0.747 nan 8.190 nan 0.000 0.427 130 E N 3.412 123.608 120.200 -0.008 0.000 2.146 130 E HA 0.430 4.888 4.350 0.179 0.000 0.282 130 E C -0.967 175.497 176.600 -0.227 0.000 0.989 130 E CA -0.397 55.823 56.400 -0.300 0.000 0.799 130 E CB 1.042 30.647 29.700 -0.158 0.000 1.088 130 E HN 0.804 nan 8.360 nan 0.000 0.397 131 C N 2.546 121.669 119.300 -0.294 0.000 2.345 131 C HA 0.475 5.043 4.460 0.179 0.000 0.370 131 C C 1.758 176.661 174.990 -0.145 0.000 1.209 131 C CA -0.385 58.539 59.018 -0.157 0.000 2.133 131 C CB 1.098 28.766 27.740 -0.121 0.000 2.293 131 C HN 0.999 nan 8.230 nan 0.000 0.544 132 G N 0.248 109.001 108.800 -0.077 0.000 2.598 132 G HA2 0.282 4.349 3.960 0.179 0.000 0.215 132 G HA3 0.282 4.349 3.960 0.179 0.000 0.215 132 G C 0.348 175.217 174.900 -0.052 0.000 1.131 132 G CA 1.169 46.236 45.100 -0.055 0.000 0.785 132 G HN 1.061 nan 8.290 nan 0.000 0.539 133 S N -2.409 113.256 115.700 -0.059 0.000 2.627 133 S HA 0.326 4.903 4.470 0.179 0.000 0.268 133 S C 0.680 175.253 174.600 -0.045 0.000 1.130 133 S CA -0.235 57.939 58.200 -0.043 0.000 0.819 133 S CB 0.703 63.889 63.200 -0.023 0.000 1.100 133 S HN -0.128 nan 8.310 nan 0.000 0.465 134 M N 1.946 121.530 119.600 -0.028 0.000 2.108 134 M HA -0.134 4.454 4.480 0.179 0.000 0.261 134 M C 1.723 178.012 176.300 -0.020 0.000 1.066 134 M CA 2.282 57.570 55.300 -0.019 0.000 1.107 134 M CB -1.516 31.081 32.600 -0.004 0.000 1.356 134 M HN 0.934 nan 8.290 nan 0.000 0.406 135 N N 0.303 118.993 118.700 -0.016 0.000 2.166 135 N HA -0.201 4.647 4.740 0.179 0.000 0.186 135 N C 1.111 176.611 175.510 -0.016 0.000 1.019 135 N CA 1.611 54.652 53.050 -0.014 0.000 0.856 135 N CB -0.160 38.321 38.487 -0.010 0.000 0.993 135 N HN 0.412 nan 8.380 nan 0.000 0.426 136 D N 0.769 121.158 120.400 -0.019 0.000 2.097 136 D HA -0.124 4.623 4.640 0.179 0.000 0.195 136 D C 1.867 178.151 176.300 -0.025 0.000 0.989 136 D CA 1.139 55.130 54.000 -0.015 0.000 0.827 136 D CB -0.240 40.548 40.800 -0.019 0.000 0.966 136 D HN 0.392 nan 8.370 nan 0.000 0.456 137 A N 1.498 124.293 122.820 -0.042 0.000 1.883 137 A HA -0.228 4.199 4.320 0.179 0.000 0.217 137 A C 2.115 179.673 177.584 -0.045 0.000 1.186 137 A CA 1.580 53.586 52.037 -0.053 0.000 0.624 137 A CB -0.441 18.528 19.000 -0.051 0.000 0.822 137 A HN 0.137 nan 8.150 nan 0.000 0.444 138 K N -0.290 120.090 120.400 -0.033 0.000 2.063 138 K HA -0.150 4.277 4.320 0.179 0.000 0.208 138 K C 2.101 178.680 176.600 -0.034 0.000 1.048 138 K CA 1.743 58.011 56.287 -0.032 0.000 0.928 138 K CB -0.165 32.321 32.500 -0.023 0.000 0.713 138 K HN 0.450 nan 8.250 nan 0.000 0.442 139 K N 0.571 120.956 120.400 -0.024 0.000 2.097 139 K HA -0.061 4.366 4.320 0.179 0.000 0.205 139 K C 2.086 178.679 176.600 -0.012 0.000 1.050 139 K CA 1.078 57.352 56.287 -0.021 0.000 0.938 139 K CB -0.086 32.410 32.500 -0.007 0.000 0.718 139 K HN 0.090 nan 8.250 nan 0.000 0.442 140 I N 1.094 121.671 120.570 0.012 0.000 2.179 140 I HA -0.301 3.976 4.170 0.179 0.000 0.242 140 I C 2.230 178.368 176.117 0.037 0.000 1.088 140 I CA 1.340 62.681 61.300 0.067 0.000 1.357 140 I CB -0.283 37.675 38.000 -0.070 0.000 1.051 140 I HN 0.104 nan 8.210 nan 0.000 0.409 141 I N 0.653 121.190 120.570 -0.054 0.000 2.163 141 I HA -0.346 3.931 4.170 0.179 0.000 0.243 141 I C 2.658 178.752 176.117 -0.040 0.000 1.085 141 I CA 1.551 62.806 61.300 -0.073 0.000 1.347 141 I CB -0.419 37.510 38.000 -0.117 0.000 1.044 141 I HN 0.206 nan 8.210 nan 0.000 0.408 142 K N 0.410 120.776 120.400 -0.056 0.000 2.057 142 K HA -0.221 4.206 4.320 0.179 0.000 0.207 142 K C 2.355 178.880 176.600 -0.125 0.000 1.049 142 K CA 1.886 58.134 56.287 -0.065 0.000 0.931 142 K CB -0.130 32.333 32.500 -0.063 0.000 0.714 142 K HN 0.119 nan 8.250 nan 0.000 0.440 143 S N -0.896 114.666 115.700 -0.230 0.000 2.402 143 S HA -0.059 4.518 4.470 0.179 0.000 0.229 143 S C 1.295 175.487 174.600 -0.680 0.000 1.021 143 S CA 1.002 58.883 58.200 -0.532 0.000 0.974 143 S CB -0.096 62.599 63.200 -0.840 0.000 0.800 143 S HN 0.379 nan 8.310 nan 0.000 0.484 144 F N -0.461 119.458 119.950 -0.053 0.000 2.727 144 F HA 0.393 4.896 4.527 -0.041 0.000 0.302 144 F C 0.757 176.502 175.800 -0.091 0.000 1.107 144 F CA -0.613 57.356 58.000 -0.051 0.000 1.277 144 F CB -0.418 38.555 39.000 -0.045 0.000 1.079 144 F HN 0.146 nan 8.300 nan 0.000 0.594 145 H N 0.578 119.608 119.070 -0.065 0.000 3.004 145 H HA 0.386 5.044 4.556 0.170 0.000 0.316 145 H C 1.250 176.460 175.328 -0.197 0.000 1.014 145 H CA 0.537 56.490 56.048 -0.159 0.000 1.454 145 H CB 0.414 30.080 29.762 -0.160 0.000 1.472 145 H HN 0.425 nan 8.280 nan 0.000 0.571 146 G N 4.002 112.247 108.800 -0.926 0.000 2.179 146 G HA2 -0.243 3.825 3.960 0.179 0.000 0.260 146 G HA3 -0.243 3.825 3.960 0.179 0.000 0.260 146 G C -0.010 174.594 174.900 -0.495 0.000 0.977 146 G CA 0.249 44.826 45.100 -0.872 0.000 0.641 146 G HN 0.601 nan 8.290 nan 0.000 0.533 147 K N 0.692 120.896 120.400 -0.326 0.000 2.118 147 K HA 0.435 4.863 4.320 0.179 0.000 0.267 147 K C 0.846 177.380 176.600 -0.110 0.000 0.991 147 K CA -0.732 55.468 56.287 -0.145 0.000 0.916 147 K CB 0.854 33.337 32.500 -0.028 0.000 1.041 147 K HN 0.366 nan 8.250 nan 0.000 0.455 148 R N 1.803 122.273 120.500 -0.050 0.000 2.449 148 R HA -0.017 4.430 4.340 0.179 0.000 0.296 148 R C 1.375 177.700 176.300 0.042 0.000 1.047 148 R CA -0.248 55.850 56.100 -0.003 0.000 1.018 148 R CB 0.238 30.544 30.300 0.010 0.000 0.962 148 R HN 0.401 nan 8.270 nan 0.000 0.428 149 L N 2.555 123.819 121.223 0.068 0.000 2.095 149 L HA -0.048 4.400 4.340 0.179 0.000 0.204 149 L C 0.177 177.091 176.870 0.073 0.000 1.080 149 L CA 1.967 56.852 54.840 0.075 0.000 0.759 149 L CB -0.157 41.944 42.059 0.070 0.000 0.914 149 L HN 0.837 nan 8.230 nan 0.000 0.439 150 D N -3.497 116.962 120.400 0.099 0.000 2.946 150 D HA 0.144 4.891 4.640 0.179 0.000 0.337 150 D C 0.432 176.773 176.300 0.067 0.000 1.332 150 D CA -0.481 53.570 54.000 0.085 0.000 0.935 150 D CB -0.232 40.633 40.800 0.109 0.000 1.440 150 D HN -0.103 nan 8.370 nan 0.000 0.540 151 L N -0.766 120.484 121.223 0.044 0.000 2.622 151 L HA 0.151 4.599 4.340 0.179 0.000 0.233 151 L C 1.979 178.836 176.870 -0.021 0.000 1.156 151 L CA 0.729 55.577 54.840 0.014 0.000 0.866 151 L CB -0.257 41.807 42.059 0.008 0.000 0.980 151 L HN 0.423 nan 8.230 nan 0.000 0.448 152 K N -1.047 119.322 120.400 -0.050 0.000 2.425 152 K HA 0.107 4.535 4.320 0.179 0.000 0.201 152 K C -0.354 175.991 176.600 -0.425 0.000 1.128 152 K CA -0.034 56.105 56.287 -0.247 0.000 1.000 152 K CB 0.535 32.823 32.500 -0.354 0.000 0.961 152 K HN 0.252 nan 8.250 nan 0.000 0.555 153 H N -0.357 118.736 119.070 0.040 0.000 2.600 153 H HA 0.396 5.060 4.556 0.179 0.000 0.357 153 H C -1.284 174.067 175.328 0.037 0.000 1.106 153 H CA -0.816 55.264 56.048 0.054 0.000 1.193 153 H CB 1.853 31.647 29.762 0.054 0.000 1.594 153 H HN -0.092 nan 8.280 nan 0.000 0.526 154 R N 3.025 123.621 120.500 0.161 0.000 2.561 154 R HA 0.479 4.927 4.340 0.179 0.000 0.297 154 R C -1.468 174.786 176.300 -0.077 0.000 0.969 154 R CA -0.684 55.417 56.100 0.001 0.000 0.879 154 R CB 1.192 31.484 30.300 -0.015 0.000 1.178 154 R HN 0.569 nan 8.270 nan 0.000 0.445 155 L N 4.292 125.367 121.223 -0.246 0.000 2.343 155 L HA 0.544 4.992 4.340 0.179 0.000 0.275 155 L C -0.910 175.602 176.870 -0.598 0.000 1.056 155 L CA -0.663 54.072 54.840 -0.174 0.000 0.804 155 L CB 1.072 43.132 42.059 0.002 0.000 1.203 155 L HN 0.552 nan 8.230 nan 0.000 0.440 156 F N 2.852 122.851 119.950 0.082 0.000 2.536 156 F HA 0.509 5.148 4.527 0.186 0.000 0.322 156 F C -0.606 175.195 175.800 0.001 0.000 1.144 156 F CA -0.492 57.556 58.000 0.081 0.000 0.924 156 F CB 1.667 40.778 39.000 0.186 0.000 1.181 156 F HN 0.109 nan 8.300 nan 0.000 0.438 157 L N 4.423 125.639 121.223 -0.011 0.000 2.346 157 L HA 0.622 5.069 4.340 0.179 0.000 0.276 157 L C -1.183 175.226 176.870 -0.767 0.000 1.006 157 L CA -0.778 53.906 54.840 -0.259 0.000 0.817 157 L CB 1.381 43.352 42.059 -0.146 0.000 1.272 157 L HN 0.430 nan 8.230 nan 0.000 0.421 158 Y N -0.392 119.917 120.300 0.014 0.000 2.553 158 Y HA 0.482 5.148 4.550 0.194 0.000 0.347 158 Y C 0.340 176.242 175.900 0.004 0.000 1.019 158 Y CA -1.061 57.020 58.100 -0.031 0.000 1.032 158 Y CB 1.877 40.334 38.460 -0.005 0.000 1.284 158 Y HN 0.398 nan 8.280 nan 0.000 0.466 159 T N 2.693 117.331 114.554 0.139 0.000 2.916 159 T HA 0.030 4.487 4.350 0.179 0.000 0.303 159 T C 1.046 175.823 174.700 0.128 0.000 1.025 159 T CA -0.036 62.128 62.100 0.106 0.000 1.142 159 T CB 0.399 69.307 68.868 0.067 0.000 0.947 159 T HN 0.775 nan 8.240 nan 0.000 0.544 160 M N 2.857 122.537 119.600 0.133 0.000 2.541 160 M HA 0.095 4.683 4.480 0.179 0.000 0.252 160 M C 2.174 178.501 176.300 0.045 0.000 1.125 160 M CA 0.845 56.207 55.300 0.104 0.000 1.091 160 M CB -0.127 32.546 32.600 0.121 0.000 1.420 160 M HN 0.587 nan 8.290 nan 0.000 0.486 161 K N 0.631 121.065 120.400 0.057 0.000 2.034 161 K HA -0.248 4.180 4.320 0.179 0.000 0.214 161 K C 0.988 177.597 176.600 0.014 0.000 1.051 161 K CA 2.385 58.691 56.287 0.032 0.000 0.931 161 K CB -0.115 32.410 32.500 0.042 0.000 0.715 161 K HN 0.316 nan 8.250 nan 0.000 0.446 162 D N 0.017 120.426 120.400 0.016 0.000 2.178 162 D HA -0.102 4.645 4.640 0.179 0.000 0.202 162 D C 1.920 178.234 176.300 0.023 0.000 0.974 162 D CA 0.810 54.819 54.000 0.014 0.000 0.841 162 D CB 0.001 40.795 40.800 -0.010 0.000 0.953 162 D HN 0.079 nan 8.370 nan 0.000 0.478 163 V N 1.060 120.974 119.914 -0.001 0.000 2.307 163 V HA -0.184 4.043 4.120 0.179 0.000 0.245 163 V C 2.459 178.561 176.094 0.013 0.000 1.045 163 V CA 1.535 63.837 62.300 0.003 0.000 1.024 163 V CB -0.423 31.389 31.823 -0.018 0.000 0.651 163 V HN 0.233 nan 8.190 nan 0.000 0.449 164 E N 0.475 120.650 120.200 -0.042 0.000 2.070 164 E HA -0.287 4.170 4.350 0.179 0.000 0.197 164 E C 2.406 178.988 176.600 -0.030 0.000 1.004 164 E CA 1.498 57.850 56.400 -0.080 0.000 0.805 164 E CB -0.037 29.589 29.700 -0.124 0.000 0.744 164 E HN 0.384 nan 8.360 nan 0.000 0.451 165 R N -0.353 120.149 120.500 0.003 0.000 2.115 165 R HA -0.125 4.322 4.340 0.179 0.000 0.226 165 R C 2.173 178.503 176.300 0.051 0.000 1.100 165 R CA 0.921 57.031 56.100 0.016 0.000 0.980 165 R CB -1.085 29.228 30.300 0.022 0.000 0.875 165 R HN 0.401 nan 8.270 nan 0.000 0.445 166 Y N 2.117 122.390 120.300 -0.045 0.000 2.224 166 Y HA -0.224 4.433 4.550 0.179 0.000 0.289 166 Y C 2.153 178.029 175.900 -0.040 0.000 1.146 166 Y CA 1.705 59.781 58.100 -0.039 0.000 1.182 166 Y CB -0.311 38.125 38.460 -0.040 0.000 0.983 166 Y HN 0.098 nan 8.280 nan 0.000 0.524 167 N N -0.600 118.126 118.700 0.043 0.000 2.188 167 N HA -0.158 4.689 4.740 0.179 0.000 0.184 167 N C 1.725 177.190 175.510 -0.075 0.000 1.018 167 N CA 1.807 54.837 53.050 -0.033 0.000 0.858 167 N CB -0.286 38.190 38.487 -0.018 0.000 0.989 167 N HN 0.364 nan 8.380 nan 0.000 0.426 168 S N -1.817 113.846 115.700 -0.062 0.000 2.506 168 S HA 0.182 4.759 4.470 0.179 0.000 0.219 168 S C 0.455 175.017 174.600 -0.063 0.000 1.031 168 S CA -0.551 57.612 58.200 -0.062 0.000 0.911 168 S CB 0.057 63.225 63.200 -0.054 0.000 0.812 168 S HN 0.054 nan 8.310 nan 0.000 0.497 169 D N 0.000 120.361 120.400 -0.064 0.000 6.856 169 D HA 0.000 4.747 4.640 0.179 0.000 0.175 169 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 169 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683