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 1x0j_1_B DATA FIRST_RESID 73 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EE 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 73 G C 0.000 174.919 174.900 0.031 0.000 0.946 73 G CA 0.000 45.113 45.100 0.021 0.000 0.502 74 R N 0.384 120.901 120.500 0.028 0.000 2.090 74 R HA 0.142 4.482 4.340 0.001 0.000 0.228 74 R C 1.031 177.361 176.300 0.050 0.000 1.110 74 R CA 1.163 57.283 56.100 0.033 0.000 0.973 74 R CB -0.431 29.884 30.300 0.024 0.000 0.869 74 R HN 1.193 nan 8.270 nan 0.000 0.440 75 V N 1.161 121.112 119.914 0.061 0.000 3.360 75 V HA -0.207 3.913 4.120 0.001 0.000 0.481 75 V C 0.379 176.523 176.094 0.082 0.000 0.682 75 V CA 0.513 62.864 62.300 0.085 0.000 2.023 75 V CB -1.585 30.295 31.823 0.096 0.000 2.472 75 V HN 0.606 nan 8.190 nan 0.000 0.501 76 T N 2.000 116.609 114.554 0.091 0.000 2.856 76 T HA 0.224 4.575 4.350 0.001 0.000 0.306 76 T C 1.102 175.855 174.700 0.088 0.000 1.062 76 T CA 0.373 62.520 62.100 0.078 0.000 1.083 76 T CB 0.716 69.630 68.868 0.078 0.000 0.984 76 T HN 0.680 nan 8.240 nan 0.000 0.542 77 N N 0.990 119.732 118.700 0.069 0.000 2.149 77 N HA -0.114 4.626 4.740 0.001 0.000 0.188 77 N C 2.025 177.596 175.510 0.101 0.000 1.019 77 N CA 1.298 54.394 53.050 0.076 0.000 0.857 77 N CB -0.350 38.162 38.487 0.042 0.000 0.997 77 N HN 0.693 nan 8.380 nan 0.000 0.426 78 Q N 0.184 120.030 119.800 0.077 0.000 2.079 78 Q HA -0.005 4.336 4.340 0.001 0.000 0.200 78 Q C 2.125 178.223 176.000 0.164 0.000 0.974 78 Q CA 0.773 56.628 55.803 0.086 0.000 0.840 78 Q CB -0.106 28.660 28.738 0.047 0.000 0.898 78 Q HN 0.374 nan 8.270 nan 0.000 0.430 79 L N 0.443 121.759 121.223 0.154 0.000 2.141 79 L HA -0.211 4.129 4.340 0.001 0.000 0.209 79 L C 2.417 179.418 176.870 0.218 0.000 1.094 79 L CA 1.069 56.018 54.840 0.183 0.000 0.763 79 L CB -0.241 41.925 42.059 0.178 0.000 0.908 79 L HN 0.299 nan 8.230 nan 0.000 0.437 80 Q N -1.181 118.740 119.800 0.201 0.000 2.079 80 Q HA -0.252 4.088 4.340 0.001 0.000 0.200 80 Q C 2.084 178.213 176.000 0.215 0.000 0.974 80 Q CA 1.850 57.775 55.803 0.203 0.000 0.840 80 Q CB -0.227 28.605 28.738 0.156 0.000 0.898 80 Q HN 0.459 nan 8.270 nan 0.000 0.430 81 Y N 1.131 121.482 120.300 0.085 0.000 2.181 81 Y HA -0.226 4.325 4.550 0.001 0.000 0.288 81 Y C 1.831 177.781 175.900 0.084 0.000 1.146 81 Y CA 1.343 59.479 58.100 0.059 0.000 1.164 81 Y CB -0.086 38.392 38.460 0.030 0.000 0.982 81 Y HN 0.020 nan 8.280 nan 0.000 0.515 82 L N -0.766 120.620 121.223 0.271 0.000 2.131 82 L HA -0.257 4.083 4.340 0.001 0.000 0.210 82 L C 2.403 179.408 176.870 0.225 0.000 1.092 82 L CA 1.662 56.634 54.840 0.220 0.000 0.759 82 L CB -0.645 41.580 42.059 0.275 0.000 0.903 82 L HN 0.326 nan 8.230 nan 0.000 0.435 83 H N 0.307 119.440 119.070 0.106 0.000 2.343 83 H HA -0.080 4.477 4.556 0.001 0.000 0.303 83 H C 2.083 177.424 175.328 0.021 0.000 1.068 83 H CA 1.591 57.689 56.048 0.083 0.000 1.359 83 H CB 0.290 30.103 29.762 0.085 0.000 1.402 83 H HN -0.033 nan 8.280 nan 0.000 0.515 84 K N -0.925 119.400 120.400 -0.126 0.000 2.262 84 K HA 0.110 4.431 4.320 0.001 0.000 0.200 84 K C 1.919 178.394 176.600 -0.208 0.000 1.049 84 K CA 0.721 56.871 56.287 -0.228 0.000 0.979 84 K CB 0.544 32.968 32.500 -0.126 0.000 0.773 84 K HN 0.144 nan 8.250 nan 0.000 0.474 85 V N -0.636 119.097 119.914 -0.301 0.000 2.721 85 V HA 0.099 4.219 4.120 0.001 0.000 0.236 85 V C 1.011 176.945 176.094 -0.266 0.000 1.116 85 V CA 0.033 62.099 62.300 -0.390 0.000 1.148 85 V CB 0.232 31.541 31.823 -0.858 0.000 0.886 85 V HN -0.147 nan 8.190 nan 0.000 0.490 89 A N 1.585 124.466 122.820 0.103 0.000 1.902 89 A HA -0.003 4.317 4.320 0.001 0.000 0.217 89 A C 1.945 179.653 177.584 0.207 0.000 1.181 89 A CA 1.711 53.821 52.037 0.123 0.000 0.623 89 A CB -0.689 18.355 19.000 0.074 0.000 0.818 89 A HN 0.277 nan 8.150 nan 0.000 0.443 90 L N -2.062 119.302 121.223 0.235 0.000 2.109 90 L HA -0.143 4.198 4.340 0.001 0.000 0.207 90 L C 2.609 179.686 176.870 0.345 0.000 1.086 90 L CA 1.036 56.039 54.840 0.271 0.000 0.760 90 L CB -0.528 41.704 42.059 0.288 0.000 0.910 90 L HN 0.774 nan 8.230 nan 0.000 0.437 91 W N 2.814 124.224 121.300 0.185 0.000 2.363 91 W HA -0.227 4.433 4.660 0.001 0.000 0.296 91 W C 2.058 178.683 176.519 0.176 0.000 1.212 91 W CA 1.855 59.306 57.345 0.177 0.000 1.260 91 W CB 0.161 29.709 29.460 0.147 0.000 1.131 91 W HN 0.240 nan 8.180 nan 0.000 0.530 92 K N -0.661 119.891 120.400 0.253 0.000 2.404 92 K HA -0.046 4.275 4.320 0.001 0.000 0.194 92 K C 0.911 177.569 176.600 0.097 0.000 1.023 92 K CA 0.014 56.371 56.287 0.117 0.000 1.094 92 K CB -0.684 31.903 32.500 0.145 0.000 0.841 92 K HN -0.075 nan 8.250 nan 0.000 0.523 93 H N 3.129 122.231 119.070 0.054 0.000 2.948 93 H HA -0.064 4.492 4.556 0.001 0.000 0.351 93 H C 0.845 176.196 175.328 0.039 0.000 1.079 93 H CA 1.151 57.213 56.048 0.023 0.000 1.407 93 H CB 1.188 30.977 29.762 0.045 0.000 1.373 93 H HN 0.433 nan 8.280 nan 0.000 0.605 94 Q N 2.863 122.569 119.800 -0.157 0.000 2.364 94 Q HA -0.085 4.255 4.340 0.001 0.000 0.207 94 Q C 0.477 176.765 176.000 0.479 0.000 0.970 94 Q CA 1.162 57.009 55.803 0.074 0.000 0.888 94 Q CB 0.080 28.748 28.738 -0.117 0.000 0.951 94 Q HN 0.392 nan 8.270 nan 0.000 0.469 95 F N 0.383 120.650 119.950 0.527 0.000 2.727 95 F HA 0.440 4.968 4.527 0.001 0.000 0.302 95 F C 1.865 177.760 175.800 0.159 0.000 1.097 95 F CA -0.676 57.499 58.000 0.291 0.000 1.330 95 F CB -0.154 38.992 39.000 0.243 0.000 1.084 95 F HN 0.182 nan 8.300 nan 0.000 0.578 96 A N 0.674 123.724 122.820 0.384 0.000 2.119 96 A HA -0.082 4.239 4.320 0.001 0.000 0.216 96 A C 2.034 179.700 177.584 0.136 0.000 1.152 96 A CA 0.611 52.816 52.037 0.281 0.000 0.708 96 A CB -1.108 18.001 19.000 0.182 0.000 0.805 96 A HN 0.607 nan 8.150 nan 0.000 0.460 97 W N 0.559 121.901 121.300 0.071 0.000 2.363 97 W HA -0.056 4.605 4.660 0.001 0.000 0.296 97 W C -1.628 174.811 176.519 -0.133 0.000 1.212 97 W CA 1.322 58.626 57.345 -0.069 0.000 1.260 97 W CB -2.185 27.238 29.460 -0.062 0.000 1.131 97 W HN 0.265 nan 8.180 nan 0.000 0.530 98 P HA -0.107 nan 4.420 nan 0.000 0.225 98 P C 0.808 177.636 177.300 -0.786 0.000 1.148 98 P CA 1.460 63.945 63.100 -1.025 0.000 0.779 98 P CB -0.610 30.148 31.700 -1.571 0.000 0.780 99 F N -1.908 117.920 119.950 -0.203 0.000 2.678 99 F HA 0.285 4.812 4.527 0.001 0.000 0.305 99 F C 2.050 177.810 175.800 -0.067 0.000 1.090 99 F CA -0.222 57.700 58.000 -0.131 0.000 1.272 99 F CB -0.023 38.913 39.000 -0.107 0.000 1.060 99 F HN -0.281 nan 8.300 nan 0.000 0.576 100 R N 0.563 121.095 120.500 0.053 0.000 2.236 100 R HA 0.022 4.362 4.340 0.001 0.000 0.208 100 R C 0.531 176.920 176.300 0.149 0.000 1.036 100 R CA 0.612 56.733 56.100 0.034 0.000 1.001 100 R CB 0.040 30.168 30.300 -0.287 0.000 0.896 100 R HN 0.281 nan 8.270 nan 0.000 0.464 101 Q N 0.118 119.960 119.800 0.070 0.000 2.495 101 Q HA 0.445 4.786 4.340 0.001 0.000 0.287 101 Q C -2.988 173.015 176.000 0.005 0.000 1.078 101 Q CA -2.992 52.847 55.803 0.060 0.000 0.793 101 Q CB 0.734 29.500 28.738 0.046 0.000 1.459 101 Q HN -0.262 nan 8.270 nan 0.000 0.422 102 P HA 0.007 nan 4.420 nan 0.000 0.265 102 P C -0.306 176.946 177.300 -0.080 0.000 1.187 102 P CA -0.170 62.915 63.100 -0.025 0.000 0.766 102 P CB 0.345 32.043 31.700 -0.002 0.000 0.820 103 V N 3.475 123.297 119.914 -0.153 0.000 2.540 103 V HA -0.048 4.073 4.120 0.001 0.000 0.297 103 V C 0.764 176.717 176.094 -0.236 0.000 1.024 103 V CA 0.759 62.861 62.300 -0.329 0.000 1.105 103 V CB -0.067 31.322 31.823 -0.724 0.000 0.938 103 V HN 0.553 nan 8.190 nan 0.000 0.482 104 D N 4.534 124.818 120.400 -0.193 0.000 2.443 104 D HA 0.453 5.094 4.640 0.001 0.000 0.221 104 D C 0.772 176.991 176.300 -0.136 0.000 1.097 104 D CA -0.006 53.935 54.000 -0.099 0.000 0.865 104 D CB 1.694 42.458 40.800 -0.059 0.000 1.034 104 D HN 0.524 nan 8.370 nan 0.000 0.511 105 A N 3.361 126.116 122.820 -0.109 0.000 1.972 105 A HA -0.089 4.231 4.320 0.001 0.000 0.219 105 A C 2.080 179.641 177.584 -0.038 0.000 1.169 105 A CA 1.142 53.109 52.037 -0.116 0.000 0.635 105 A CB -0.211 18.784 19.000 -0.008 0.000 0.810 105 A HN 0.484 nan 8.150 nan 0.000 0.446 106 V N 0.267 120.177 119.914 -0.007 0.000 2.244 106 V HA -0.265 3.856 4.120 0.001 0.000 0.244 106 V C 2.477 178.562 176.094 -0.015 0.000 1.042 106 V CA 2.276 64.575 62.300 -0.001 0.000 1.006 106 V CB -0.779 31.047 31.823 0.005 0.000 0.641 106 V HN 0.690 nan 8.190 nan 0.000 0.446 107 K N -0.021 120.364 120.400 -0.024 0.000 2.089 107 K HA -0.212 4.109 4.320 0.001 0.000 0.210 107 K C 1.888 178.469 176.600 -0.032 0.000 1.048 107 K CA 1.896 58.167 56.287 -0.027 0.000 0.926 107 K CB -0.239 32.243 32.500 -0.031 0.000 0.714 107 K HN 0.428 nan 8.250 nan 0.000 0.448 108 L N -0.458 120.732 121.223 -0.055 0.000 2.567 108 L HA 0.164 4.505 4.340 0.001 0.000 0.225 108 L C 0.826 177.679 176.870 -0.028 0.000 1.119 108 L CA 0.276 55.082 54.840 -0.056 0.000 0.871 108 L CB 0.180 42.168 42.059 -0.118 0.000 1.036 108 L HN 0.516 nan 8.230 nan 0.000 0.459 109 G N 1.441 110.231 108.800 -0.017 0.000 2.324 109 G HA2 -0.238 3.722 3.960 0.001 0.000 0.292 109 G HA3 -0.238 3.722 3.960 0.001 0.000 0.292 109 G C -0.413 174.504 174.900 0.028 0.000 1.079 109 G CA -0.265 44.840 45.100 0.008 0.000 1.026 109 G HN 0.102 nan 8.290 nan 0.000 0.506 110 L N 0.967 122.202 121.223 0.020 0.000 2.556 110 L HA 0.374 4.715 4.340 0.001 0.000 0.243 110 L C -0.755 176.162 176.870 0.078 0.000 1.331 110 L CA -2.075 52.803 54.840 0.063 0.000 0.927 110 L CB 1.305 43.339 42.059 -0.042 0.000 1.219 110 L HN 0.036 nan 8.230 nan 0.000 0.490 111 P HA -0.113 nan 4.420 nan 0.000 0.225 111 P C 0.481 177.844 177.300 0.107 0.000 1.148 111 P CA 1.064 64.216 63.100 0.087 0.000 0.779 111 P CB 0.340 32.081 31.700 0.069 0.000 0.780 112 D N -2.433 118.049 120.400 0.136 0.000 2.369 112 D HA -0.092 4.548 4.640 0.001 0.000 0.211 112 D C 1.718 178.089 176.300 0.118 0.000 1.077 112 D CA -0.503 53.580 54.000 0.138 0.000 0.842 112 D CB -1.024 39.874 40.800 0.163 0.000 0.947 112 D HN 0.084 nan 8.370 nan 0.000 0.509 113 Y N 1.984 122.214 120.300 -0.118 0.000 2.081 113 Y HA -0.285 4.265 4.550 0.001 0.000 0.280 113 Y C 1.968 177.654 175.900 -0.357 0.000 1.163 113 Y CA 2.056 59.867 58.100 -0.482 0.000 1.135 113 Y CB -0.309 37.693 38.460 -0.763 0.000 0.970 113 Y HN 0.105 nan 8.280 nan 0.000 0.498 114 H N -0.113 118.939 119.070 -0.030 0.000 2.555 114 H HA 0.017 4.573 4.556 0.001 0.000 0.269 114 H C 1.723 177.004 175.328 -0.078 0.000 0.988 114 H CA 0.995 56.999 56.048 -0.072 0.000 1.178 114 H CB 0.158 29.930 29.762 0.018 0.000 1.373 114 H HN 0.483 nan 8.280 nan 0.000 0.588 115 K N -0.115 120.301 120.400 0.026 0.000 2.186 115 K HA 0.005 4.326 4.320 0.001 0.000 0.202 115 K C 1.480 178.068 176.600 -0.020 0.000 1.052 115 K CA 0.388 56.686 56.287 0.018 0.000 0.965 115 K CB 0.622 33.146 32.500 0.040 0.000 0.746 115 K HN 0.068 nan 8.250 nan 0.000 0.457 116 I N 0.798 121.331 120.570 -0.062 0.000 2.628 116 I HA 0.004 4.174 4.170 0.001 0.000 0.255 116 I C 0.783 176.811 176.117 -0.149 0.000 1.119 116 I CA 0.454 61.721 61.300 -0.055 0.000 1.448 116 I CB -0.143 37.892 38.000 0.060 0.000 1.133 116 I HN -0.027 nan 8.210 nan 0.000 0.438 117 I N 2.489 122.843 120.570 -0.359 0.000 2.297 117 I HA 0.171 4.342 4.170 0.001 0.000 0.291 117 I C 1.176 177.175 176.117 -0.196 0.000 1.033 117 I CA -0.135 60.940 61.300 -0.376 0.000 1.253 117 I CB 1.145 38.656 38.000 -0.815 0.000 1.396 117 I HN 0.028 nan 8.210 nan 0.000 0.476 118 K N 3.859 124.203 120.400 -0.093 0.000 2.356 118 K HA 0.074 4.395 4.320 0.001 0.000 0.195 118 K C 0.650 177.245 176.600 -0.008 0.000 1.037 118 K CA 0.490 56.760 56.287 -0.028 0.000 1.014 118 K CB 0.374 32.862 32.500 -0.020 0.000 0.815 118 K HN 0.539 nan 8.250 nan 0.000 0.507 119 Q N 1.324 121.111 119.800 -0.021 0.000 3.064 119 Q HA 0.226 4.567 4.340 0.001 0.000 0.258 119 Q C -2.574 173.424 176.000 -0.004 0.000 0.972 119 Q CA -1.840 53.958 55.803 -0.008 0.000 0.761 119 Q CB 1.157 29.887 28.738 -0.015 0.000 1.281 119 Q HN -0.103 nan 8.270 nan 0.000 0.455 125 T N 2.012 116.533 114.554 -0.055 0.000 2.777 125 T HA 0.043 4.394 4.350 0.001 0.000 0.266 125 T C 2.389 176.972 174.700 -0.196 0.000 1.040 125 T CA 1.403 63.418 62.100 -0.142 0.000 1.141 125 T CB -0.158 68.620 68.868 -0.150 0.000 0.868 125 T HN 0.259 nan 8.240 nan 0.000 0.444 126 I N 0.833 121.294 120.570 -0.182 0.000 2.226 126 I HA -0.170 4.001 4.170 0.001 0.000 0.245 126 I C 2.591 178.647 176.117 -0.101 0.000 1.100 126 I CA 1.279 62.479 61.300 -0.166 0.000 1.374 126 I CB -0.309 37.448 38.000 -0.404 0.000 1.057 126 I HN 0.176 nan 8.210 nan 0.000 0.413 127 K N 1.202 121.525 120.400 -0.128 0.000 2.026 127 K HA -0.225 4.095 4.320 0.001 0.000 0.208 127 K C 2.378 178.860 176.600 -0.197 0.000 1.048 127 K CA 1.379 57.571 56.287 -0.159 0.000 0.929 127 K CB -0.090 32.209 32.500 -0.334 0.000 0.713 127 K HN 0.072 nan 8.250 nan 0.000 0.439 128 R N 0.615 120.996 120.500 -0.198 0.000 2.094 128 R HA -0.153 4.187 4.340 0.001 0.000 0.239 128 R C 2.301 178.474 176.300 -0.212 0.000 1.137 128 R CA 1.896 57.881 56.100 -0.191 0.000 0.943 128 R CB -0.095 30.099 30.300 -0.175 0.000 0.850 128 R HN 0.180 nan 8.270 nan 0.000 0.433 129 R N 0.134 120.464 120.500 -0.284 0.000 2.091 129 R HA -0.150 4.190 4.340 0.001 0.000 0.238 129 R C 2.437 178.618 176.300 -0.197 0.000 1.136 129 R CA 1.725 57.589 56.100 -0.393 0.000 0.959 129 R CB -0.452 29.353 30.300 -0.826 0.000 0.856 129 R HN 0.290 nan 8.270 nan 0.000 0.437 130 L N 0.593 121.775 121.223 -0.070 0.000 2.017 130 L HA -0.192 4.149 4.340 0.001 0.000 0.208 130 L C 2.232 178.944 176.870 -0.263 0.000 1.073 130 L CA 1.490 56.293 54.840 -0.062 0.000 0.745 130 L CB -0.371 41.606 42.059 -0.136 0.000 0.894 130 L HN 0.246 nan 8.230 nan 0.000 0.432 131 E N -0.143 119.863 120.200 -0.323 0.000 2.153 131 E HA -0.161 4.189 4.350 0.001 0.000 0.194 131 E C 0.967 177.501 176.600 -0.110 0.000 0.988 131 E CA 0.830 57.084 56.400 -0.243 0.000 0.811 131 E CB 0.025 29.618 29.700 -0.179 0.000 0.746 131 E HN 0.420 nan 8.360 nan 0.000 0.466 132 N N 0.766 119.413 118.700 -0.088 0.000 2.238 132 N HA 0.035 4.775 4.740 0.001 0.000 0.222 132 N C -0.658 174.859 175.510 0.010 0.000 1.133 132 N CA 0.036 53.065 53.050 -0.036 0.000 0.854 132 N CB 0.572 39.032 38.487 -0.044 0.000 1.041 132 N HN 0.043 nan 8.380 nan 0.000 0.510 133 N N 0.232 118.946 118.700 0.024 0.000 2.721 133 N HA -0.273 4.467 4.740 0.001 0.000 0.249 133 N C 0.577 176.149 175.510 0.104 0.000 1.072 133 N CA 0.408 53.507 53.050 0.082 0.000 0.710 133 N CB -1.771 36.763 38.487 0.079 0.000 0.993 133 N HN 0.501 nan 8.380 nan 0.000 0.547 134 Y N 0.257 120.478 120.300 -0.132 0.000 2.181 134 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 134 Y C 0.561 176.321 175.900 -0.232 0.000 1.146 134 Y CA 1.465 59.411 58.100 -0.256 0.000 1.164 134 Y CB 0.044 38.183 38.460 -0.535 0.000 0.982 134 Y HN 0.186 nan 8.280 nan 0.000 0.515 135 Y N -0.687 119.663 120.300 0.083 0.000 2.346 135 Y HA -0.034 4.516 4.550 0.001 0.000 0.330 135 Y C 0.437 176.444 175.900 0.178 0.000 1.178 135 Y CA -0.911 57.190 58.100 0.001 0.000 1.331 135 Y CB 0.199 38.732 38.460 0.122 0.000 1.253 135 Y HN 0.140 nan 8.280 nan 0.000 0.529 136 W N 0.866 122.238 121.300 0.119 0.000 2.630 136 W HA 0.465 5.126 4.660 0.000 0.000 0.271 136 W C 0.271 176.833 176.519 0.071 0.000 1.244 136 W CA 0.019 57.397 57.345 0.055 0.000 1.353 136 W CB -0.345 29.118 29.460 0.004 0.000 1.080 136 W HN 0.473 nan 8.180 nan 0.000 0.594 137 A N -0.876 122.117 122.820 0.289 0.000 2.539 137 A HA 0.704 5.024 4.320 0.001 0.000 0.296 137 A C 0.879 178.521 177.584 0.097 0.000 1.073 137 A CA 0.005 52.145 52.037 0.171 0.000 0.700 137 A CB 0.920 20.006 19.000 0.143 0.000 1.296 137 A HN -0.004 nan 8.150 nan 0.000 0.405 138 A N 0.904 123.766 122.820 0.070 0.000 1.908 138 A HA -0.097 4.223 4.320 0.001 0.000 0.218 138 A C 2.353 179.941 177.584 0.007 0.000 1.181 138 A CA 2.874 54.931 52.037 0.032 0.000 0.627 138 A CB -1.218 17.816 19.000 0.056 0.000 0.818 138 A HN 1.962 nan 8.150 nan 0.000 0.445 139 S N -0.364 115.358 115.700 0.036 0.000 2.420 139 S HA -0.252 4.219 4.470 0.001 0.000 0.237 139 S C 1.797 176.412 174.600 0.025 0.000 1.023 139 S CA 1.555 59.783 58.200 0.047 0.000 0.991 139 S CB -0.433 62.799 63.200 0.054 0.000 0.792 139 S HN 0.714 nan 8.310 nan 0.000 0.488 140 E N 0.396 120.588 120.200 -0.012 0.000 2.072 140 E HA -0.088 4.263 4.350 0.001 0.000 0.191 140 E C 1.424 177.897 176.600 -0.213 0.000 0.985 140 E CA 0.831 57.215 56.400 -0.026 0.000 0.801 140 E CB -0.057 29.687 29.700 0.072 0.000 0.750 140 E HN 0.654 nan 8.360 nan 0.000 0.452 144 D N 0.046 120.428 120.400 -0.030 0.000 2.097 144 D HA -0.041 4.599 4.640 0.001 0.000 0.197 144 D C 1.327 177.477 176.300 -0.251 0.000 0.984 144 D CA 1.161 55.090 54.000 -0.119 0.000 0.826 144 D CB -0.147 40.586 40.800 -0.112 0.000 0.973 144 D HN 0.218 nan 8.370 nan 0.000 0.460 145 F N 1.072 120.856 119.950 -0.276 0.000 2.091 145 F HA -0.191 4.336 4.527 0.001 0.000 0.299 145 F C 2.252 177.689 175.800 -0.605 0.000 1.103 145 F CA 1.290 58.940 58.000 -0.584 0.000 1.228 145 F CB -0.728 37.784 39.000 -0.813 0.000 0.984 145 F HN -0.036 nan 8.300 nan 0.000 0.477 146 N N -0.751 117.893 118.700 -0.093 0.000 2.166 146 N HA -0.120 4.621 4.740 0.001 0.000 0.186 146 N C 0.794 176.298 175.510 -0.011 0.000 1.019 146 N CA 1.234 54.309 53.050 0.041 0.000 0.856 146 N CB -0.250 38.306 38.487 0.114 0.000 0.993 146 N HN 0.074 nan 8.380 nan 0.000 0.426 150 T N 1.150 115.647 114.554 -0.095 0.000 2.788 150 T HA -0.115 4.235 4.350 0.001 0.000 0.268 150 T C 1.610 176.311 174.700 0.002 0.000 1.044 150 T CA 1.857 63.971 62.100 0.022 0.000 1.139 150 T CB -0.267 68.667 68.868 0.111 0.000 0.867 150 T HN 0.088 nan 8.240 nan 0.000 0.454 151 N N 0.761 119.446 118.700 -0.025 0.000 2.149 151 N HA -0.094 4.647 4.740 0.001 0.000 0.188 151 N C 2.107 177.667 175.510 0.084 0.000 1.019 151 N CA 0.858 53.919 53.050 0.017 0.000 0.857 151 N CB -0.919 37.580 38.487 0.019 0.000 0.997 151 N HN 0.433 nan 8.380 nan 0.000 0.426 152 C N 0.314 119.625 119.300 0.018 0.000 2.446 152 C HA -0.075 4.386 4.460 0.001 0.000 0.277 152 C C 2.323 177.383 174.990 0.116 0.000 1.275 152 C CA 0.373 59.436 59.018 0.075 0.000 1.727 152 C CB -1.352 26.439 27.740 0.085 0.000 2.010 152 C HN 0.392 nan 8.230 nan 0.000 0.486 153 Y N 1.097 121.483 120.300 0.143 0.000 2.293 153 Y HA 0.046 4.596 4.550 0.001 0.000 0.291 153 Y C 2.346 178.283 175.900 0.063 0.000 1.137 153 Y CA 1.196 59.349 58.100 0.087 0.000 1.202 153 Y CB -0.830 37.671 38.460 0.069 0.000 0.990 153 Y HN 0.317 nan 8.280 nan 0.000 0.537 154 I N -1.967 118.728 120.570 0.208 0.000 2.400 154 I HA -0.264 3.907 4.170 0.001 0.000 0.248 154 I C 2.202 178.374 176.117 0.091 0.000 1.109 154 I CA 1.081 62.456 61.300 0.126 0.000 1.425 154 I CB -0.317 37.739 38.000 0.094 0.000 1.094 154 I HN 0.118 nan 8.210 nan 0.000 0.425 155 Y N 1.811 122.130 120.300 0.033 0.000 2.184 155 Y HA 0.022 4.572 4.550 0.001 0.000 0.290 155 Y C 1.367 177.301 175.900 0.056 0.000 1.129 155 Y CA 0.891 59.004 58.100 0.023 0.000 1.144 155 Y CB -0.103 38.384 38.460 0.045 0.000 0.995 155 Y HN 0.083 nan 8.280 nan 0.000 0.513 156 N N 1.771 120.463 118.700 -0.013 0.000 2.467 156 N HA 0.059 4.799 4.740 0.001 0.000 0.262 156 N C -0.707 174.755 175.510 -0.080 0.000 1.234 156 N CA -0.136 52.876 53.050 -0.062 0.000 0.952 156 N CB 0.606 39.159 38.487 0.110 0.000 1.158 156 N HN 0.237 nan 8.380 nan 0.000 0.463 157 K N 1.341 121.691 120.400 -0.082 0.000 2.295 157 K HA 0.101 4.422 4.320 0.001 0.000 0.270 157 K C -1.480 175.115 176.600 -0.009 0.000 1.011 157 K CA -1.261 54.994 56.287 -0.053 0.000 0.953 157 K CB 0.420 32.889 32.500 -0.051 0.000 0.956 157 K HN 0.274 nan 8.250 nan 0.000 0.477 158 P HA -0.185 nan 4.420 nan 0.000 0.218 158 P C 0.890 178.192 177.300 0.003 0.000 1.146 158 P CA 1.366 64.467 63.100 0.002 0.000 0.813 158 P CB 0.087 31.780 31.700 -0.012 0.000 0.778 159 T N -5.723 108.829 114.554 -0.004 0.000 3.107 159 T HA 0.068 4.418 4.350 0.001 0.000 0.249 159 T C 0.496 175.195 174.700 -0.002 0.000 1.096 159 T CA -0.215 61.883 62.100 -0.004 0.000 1.012 159 T CB -0.569 68.295 68.868 -0.008 0.000 0.977 159 T HN -0.068 nan 8.240 nan 0.000 0.527 160 D N 2.861 123.263 120.400 0.003 0.000 2.424 160 D HA 0.114 4.754 4.640 0.001 0.000 0.244 160 D C 0.628 176.925 176.300 -0.005 0.000 1.134 160 D CA -0.233 53.768 54.000 0.002 0.000 0.881 160 D CB 0.977 41.784 40.800 0.012 0.000 1.191 160 D HN 0.094 nan 8.370 nan 0.000 0.445 161 D N 1.628 122.013 120.400 -0.026 0.000 2.149 161 D HA -0.166 4.474 4.640 0.001 0.000 0.198 161 D C 1.950 178.198 176.300 -0.087 0.000 0.990 161 D CA 0.459 54.423 54.000 -0.061 0.000 0.839 161 D CB -0.049 40.709 40.800 -0.071 0.000 0.948 161 D HN 0.474 nan 8.370 nan 0.000 0.460 162 I N 0.404 120.930 120.570 -0.073 0.000 2.315 162 I HA -0.270 3.901 4.170 0.001 0.000 0.251 162 I C 1.873 178.033 176.117 0.072 0.000 1.125 162 I CA 0.828 62.088 61.300 -0.066 0.000 1.392 162 I CB 0.195 38.126 38.000 -0.115 0.000 1.065 162 I HN -0.128 nan 8.210 nan 0.000 0.424 163 V N 1.100 121.067 119.914 0.088 0.000 2.358 163 V HA -0.193 3.927 4.120 0.001 0.000 0.246 163 V C 1.450 177.635 176.094 0.152 0.000 1.047 163 V CA 0.863 63.276 62.300 0.189 0.000 1.035 163 V CB -0.633 31.294 31.823 0.173 0.000 0.658 163 V HN 0.175 nan 8.190 nan 0.000 0.452 167 Q N 0.375 120.224 119.800 0.083 0.000 2.124 167 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 167 Q C 1.828 177.781 176.000 -0.079 0.000 0.977 167 Q CA 2.100 57.911 55.803 0.014 0.000 0.850 167 Q CB -0.255 28.496 28.738 0.021 0.000 0.901 167 Q HN 0.712 nan 8.270 nan 0.000 0.429 168 T N 1.344 115.892 114.554 -0.010 0.000 2.777 168 T HA -0.090 4.261 4.350 0.001 0.000 0.266 168 T C 1.872 176.499 174.700 -0.121 0.000 1.040 168 T CA 0.866 62.980 62.100 0.024 0.000 1.141 168 T CB -0.163 68.867 68.868 0.270 0.000 0.868 168 T HN 0.172 nan 8.240 nan 0.000 0.444 169 L N 0.678 121.775 121.223 -0.210 0.000 2.083 169 L HA -0.062 4.279 4.340 0.001 0.000 0.209 169 L C 2.755 179.393 176.870 -0.388 0.000 1.083 169 L CA 1.363 56.035 54.840 -0.280 0.000 0.752 169 L CB -0.489 41.469 42.059 -0.167 0.000 0.899 169 L HN 0.313 nan 8.230 nan 0.000 0.433 170 E N 0.601 120.323 120.200 -0.797 0.000 2.150 170 E HA -0.228 4.123 4.350 0.001 0.000 0.193 170 E C 2.105 178.563 176.600 -0.237 0.000 0.985 170 E CA 1.048 56.932 56.400 -0.860 0.000 0.814 170 E CB 0.186 29.237 29.700 -1.081 0.000 0.752 170 E HN 0.380 nan 8.360 nan 0.000 0.466 171 K N 0.095 120.390 120.400 -0.175 0.000 2.097 171 K HA -0.107 4.213 4.320 0.001 0.000 0.205 171 K C 2.088 178.659 176.600 -0.048 0.000 1.050 171 K CA 1.297 57.538 56.287 -0.076 0.000 0.938 171 K CB -0.045 32.422 32.500 -0.054 0.000 0.718 171 K HN 0.193 nan 8.250 nan 0.000 0.442 172 I N 0.229 120.770 120.570 -0.049 0.000 2.202 172 I HA -0.259 3.912 4.170 0.001 0.000 0.242 172 I C 2.148 178.259 176.117 -0.009 0.000 1.091 172 I CA 0.929 62.218 61.300 -0.018 0.000 1.368 172 I CB -0.262 37.733 38.000 -0.007 0.000 1.058 172 I HN 0.063 nan 8.210 nan 0.000 0.410 173 F N 1.810 121.675 119.950 -0.142 0.000 2.063 173 F HA -0.294 4.233 4.527 0.001 0.000 0.298 173 F C 2.192 177.930 175.800 -0.103 0.000 1.109 173 F CA 1.906 59.809 58.000 -0.162 0.000 1.212 173 F CB -0.450 38.459 39.000 -0.152 0.000 0.973 173 F HN -0.106 nan 8.300 nan 0.000 0.480 174 L N -0.219 120.896 121.223 -0.179 0.000 2.093 174 L HA -0.207 4.133 4.340 0.001 0.000 0.208 174 L C 2.669 179.429 176.870 -0.184 0.000 1.085 174 L CA 1.059 55.758 54.840 -0.236 0.000 0.755 174 L CB -0.816 41.210 42.059 -0.056 0.000 0.904 174 L HN 0.232 nan 8.230 nan 0.000 0.435 175 Q N 0.189 119.922 119.800 -0.112 0.000 2.084 175 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 175 Q C 2.224 178.184 176.000 -0.066 0.000 0.978 175 Q CA 1.217 56.977 55.803 -0.072 0.000 0.844 175 Q CB -0.089 28.626 28.738 -0.039 0.000 0.898 175 Q HN 0.434 nan 8.270 nan 0.000 0.426 176 K N 0.167 120.516 120.400 -0.084 0.000 2.062 176 K HA -0.022 4.299 4.320 0.001 0.000 0.205 176 K C 2.200 178.826 176.600 0.045 0.000 1.051 176 K CA 0.552 56.837 56.287 -0.003 0.000 0.941 176 K CB -0.628 31.845 32.500 -0.045 0.000 0.719 176 K HN 0.048 nan 8.250 nan 0.000 0.440 177 V N 2.040 121.847 119.914 -0.179 0.000 2.594 177 V HA -0.208 3.913 4.120 0.001 0.000 0.253 177 V C 2.384 178.384 176.094 -0.157 0.000 1.069 177 V CA 1.722 63.895 62.300 -0.210 0.000 1.082 177 V CB -0.779 30.741 31.823 -0.505 0.000 0.680 177 V HN 0.278 nan 8.190 nan 0.000 0.469 178 A N -1.009 121.733 122.820 -0.129 0.000 2.076 178 A HA -0.077 4.243 4.320 0.001 0.000 0.220 178 A C 1.657 179.182 177.584 -0.098 0.000 1.160 178 A CA 1.497 53.475 52.037 -0.098 0.000 0.653 178 A CB -0.176 18.781 19.000 -0.072 0.000 0.801 178 A HN 0.531 nan 8.150 nan 0.000 0.455 182 Q N 0.502 120.248 119.800 -0.091 0.000 2.421 182 Q HA 0.202 4.542 4.340 0.001 0.000 0.255 182 Q C 0.427 176.405 176.000 -0.036 0.000 1.013 182 Q CA -0.169 55.599 55.803 -0.058 0.000 0.895 182 Q CB 0.787 29.501 28.738 -0.041 0.000 1.271 182 Q HN 0.331 nan 8.270 nan 0.000 0.460 183 E N 1.365 121.553 120.200 -0.021 0.000 2.416 183 E HA 0.034 4.385 4.350 0.001 0.000 0.254 183 E C -0.106 176.494 176.600 -0.000 0.000 1.241 183 E CA -0.675 55.724 56.400 -0.002 0.000 0.969 183 E CB 0.473 30.177 29.700 0.007 0.000 0.999 183 E HN 0.499 nan 8.360 nan 0.000 0.481 184 E N 0.000 120.205 120.200 0.008 0.000 2.725 184 E HA 0.000 4.350 4.350 0.001 0.000 0.291 184 E CA 0.000 56.404 56.400 0.007 0.000 0.976 184 E CB 0.000 29.703 29.700 0.004 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440