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 3lhe_1_A DATA FIRST_RESID 93 DATA SEQUENCE VYGSEVESKI IEFTIVGADE IIAEKLGISV GDFVYKIIRL RIIHSIPTIX DATA SEQUENCE EHTWXPISVI PGVEXXXXXX XXXXXXXXXL GLQVGTSVVR VKGIRPDDKE DATA SEQUENCE KQFXNLTNQD FLXRVEQVAY LTDGRTFEYS YADHLPETF 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 93 V HA 0.000 nan 4.120 nan 0.000 0.244 93 V C 0.000 176.165 176.094 0.118 0.000 1.182 93 V CA 0.000 62.342 62.300 0.071 0.000 1.235 93 V CB 0.000 31.843 31.823 0.033 0.000 1.184 94 Y N 1.397 121.720 120.300 0.039 0.000 2.529 94 Y HA 0.543 5.095 4.550 0.004 0.000 0.290 94 Y C 2.495 178.273 175.900 -0.203 0.000 1.177 94 Y CA 1.072 59.143 58.100 -0.047 0.000 1.305 94 Y CB -0.438 37.987 38.460 -0.059 0.000 1.047 94 Y HN 2.574 nan 8.280 nan 0.000 0.522 95 G N -0.292 108.476 108.800 -0.054 0.000 2.552 95 G HA2 -0.227 3.735 3.960 0.004 0.000 0.265 95 G HA3 -0.227 3.735 3.960 0.004 0.000 0.265 95 G C 0.954 175.802 174.900 -0.087 0.000 1.234 95 G CA 0.421 45.486 45.100 -0.058 0.000 0.944 95 G HN 0.845 nan 8.290 nan 0.000 0.568 96 S N 0.872 116.517 115.700 -0.091 0.000 2.503 96 S HA 0.263 4.735 4.470 0.004 0.000 0.217 96 S C 0.811 175.352 174.600 -0.097 0.000 0.999 96 S CA 1.184 59.341 58.200 -0.072 0.000 0.914 96 S CB -0.071 63.102 63.200 -0.044 0.000 0.782 96 S HN 0.789 nan 8.310 nan 0.000 0.520 97 E N 0.475 120.589 120.200 -0.143 0.000 2.252 97 E HA -0.151 4.201 4.350 0.004 0.000 0.218 97 E C 0.824 177.366 176.600 -0.097 0.000 1.253 97 E CA 0.414 56.733 56.400 -0.135 0.000 0.705 97 E CB -1.730 27.895 29.700 -0.125 0.000 1.172 97 E HN 0.537 nan 8.360 nan 0.000 0.369 98 V N -2.559 117.308 119.914 -0.079 0.000 2.913 98 V HA -0.168 3.955 4.120 0.004 0.000 0.260 98 V C 1.538 177.600 176.094 -0.054 0.000 1.098 98 V CA 1.891 64.156 62.300 -0.058 0.000 1.121 98 V CB -0.065 31.734 31.823 -0.039 0.000 0.714 98 V HN 0.321 nan 8.190 nan 0.000 0.487 99 E N 0.543 120.707 120.200 -0.059 0.000 2.476 99 E HA 0.198 4.550 4.350 0.004 0.000 0.199 99 E C 0.768 177.327 176.600 -0.068 0.000 1.021 99 E CA -0.014 56.357 56.400 -0.050 0.000 0.907 99 E CB 0.414 30.095 29.700 -0.033 0.000 0.974 99 E HN 0.570 nan 8.360 nan 0.000 0.489 100 S N 2.047 117.695 115.700 -0.087 0.000 2.549 100 S HA 0.094 4.566 4.470 0.004 0.000 0.286 100 S C -0.000 174.527 174.600 -0.122 0.000 1.314 100 S CA 0.279 58.413 58.200 -0.111 0.000 1.062 100 S CB 0.360 63.489 63.200 -0.118 0.000 0.865 100 S HN 0.193 nan 8.310 nan 0.000 0.498 101 K N 1.018 121.326 120.400 -0.154 0.000 2.551 101 K HA 0.450 4.772 4.320 0.004 0.000 0.269 101 K C -1.464 175.010 176.600 -0.211 0.000 0.949 101 K CA -0.981 55.208 56.287 -0.162 0.000 0.849 101 K CB 0.729 33.147 32.500 -0.137 0.000 1.411 101 K HN 0.250 nan 8.250 nan 0.000 0.432 102 I N 3.300 123.755 120.570 -0.192 0.000 2.533 102 I HA -0.020 4.153 4.170 0.004 0.000 0.284 102 I C 1.195 177.187 176.117 -0.209 0.000 1.109 102 I CA -0.331 60.846 61.300 -0.205 0.000 1.412 102 I CB 0.301 38.199 38.000 -0.170 0.000 1.396 102 I HN 0.724 nan 8.210 nan 0.000 0.543 103 I N 4.084 124.494 120.570 -0.267 0.000 2.731 103 I HA 0.110 4.282 4.170 0.004 0.000 0.260 103 I C 0.877 176.903 176.117 -0.152 0.000 1.138 103 I CA 0.896 62.013 61.300 -0.305 0.000 1.461 103 I CB -0.213 37.520 38.000 -0.446 0.000 1.128 103 I HN 0.643 nan 8.210 nan 0.000 0.438 104 E N 0.146 120.275 120.200 -0.119 0.000 2.321 104 E HA 0.278 4.631 4.350 0.004 0.000 0.281 104 E C -1.925 174.704 176.600 0.047 0.000 0.910 104 E CA -0.476 55.902 56.400 -0.036 0.000 0.770 104 E CB 2.301 31.974 29.700 -0.045 0.000 1.225 104 E HN -0.144 nan 8.360 nan 0.000 0.417 105 F N 3.720 123.609 119.950 -0.101 0.000 2.671 105 F HA 0.590 5.119 4.527 0.004 0.000 0.332 105 F C -1.265 174.515 175.800 -0.034 0.000 1.189 105 F CA -0.219 57.730 58.000 -0.086 0.000 0.988 105 F CB 1.713 40.661 39.000 -0.086 0.000 1.258 105 F HN 0.415 nan 8.300 nan 0.000 0.471 106 T N 5.810 120.209 114.554 -0.259 0.000 2.731 106 T HA 0.695 5.047 4.350 0.004 0.000 0.300 106 T C -1.496 173.065 174.700 -0.230 0.000 1.283 106 T CA -0.489 61.431 62.100 -0.299 0.000 1.005 106 T CB 1.339 70.136 68.868 -0.118 0.000 1.420 106 T HN 0.404 nan 8.240 nan 0.000 0.503 107 I N 2.552 123.001 120.570 -0.201 0.000 2.433 107 I HA 0.636 4.809 4.170 0.004 0.000 0.292 107 I C -0.285 175.818 176.117 -0.024 0.000 1.001 107 I CA -0.904 60.306 61.300 -0.150 0.000 1.119 107 I CB 1.813 39.636 38.000 -0.295 0.000 1.289 107 I HN 0.502 nan 8.210 nan 0.000 0.438 108 V N 2.211 122.176 119.914 0.084 0.000 3.102 108 V HA 0.842 4.964 4.120 0.004 0.000 0.312 108 V C 0.193 176.410 176.094 0.205 0.000 1.135 108 V CA -0.799 61.590 62.300 0.148 0.000 1.022 108 V CB 1.505 33.425 31.823 0.161 0.000 1.056 108 V HN 0.757 nan 8.190 nan 0.000 0.436 109 G N 0.895 109.792 108.800 0.162 0.000 2.406 109 G HA2 0.557 4.520 3.960 0.004 0.000 0.251 109 G HA3 0.557 4.520 3.960 0.004 0.000 0.251 109 G C 0.259 175.175 174.900 0.027 0.000 1.271 109 G CA 0.032 45.157 45.100 0.043 0.000 0.859 109 G HN 1.686 nan 8.290 nan 0.000 0.540 110 A N 2.856 125.664 122.820 -0.020 0.000 2.492 110 A HA 0.431 4.754 4.320 0.004 0.000 0.254 110 A C 0.738 178.286 177.584 -0.060 0.000 1.091 110 A CA -0.177 51.842 52.037 -0.030 0.000 0.768 110 A CB 0.075 19.043 19.000 -0.054 0.000 1.028 110 A HN 0.875 nan 8.150 nan 0.000 0.498 111 D N 1.924 122.282 120.400 -0.070 0.000 2.414 111 D HA 0.097 4.739 4.640 0.004 0.000 0.259 111 D C 1.093 177.330 176.300 -0.105 0.000 1.269 111 D CA 0.035 53.990 54.000 -0.074 0.000 1.028 111 D CB 0.323 41.090 40.800 -0.056 0.000 1.093 111 D HN 0.518 nan 8.370 nan 0.000 0.545 112 E N 0.108 120.253 120.200 -0.092 0.000 2.085 112 E HA -0.207 4.145 4.350 0.004 0.000 0.194 112 E C 2.093 178.612 176.600 -0.135 0.000 0.994 112 E CA 1.134 57.476 56.400 -0.097 0.000 0.801 112 E CB -0.883 28.771 29.700 -0.076 0.000 0.743 112 E HN 0.678 nan 8.360 nan 0.000 0.453 113 I N 0.508 120.979 120.570 -0.165 0.000 2.233 113 I HA -0.183 3.989 4.170 0.004 0.000 0.243 113 I C 2.189 178.102 176.117 -0.339 0.000 1.093 113 I CA 1.143 62.305 61.300 -0.230 0.000 1.380 113 I CB -0.194 37.676 38.000 -0.217 0.000 1.067 113 I HN -0.123 nan 8.210 nan 0.000 0.413 114 I N 1.898 122.248 120.570 -0.367 0.000 2.226 114 I HA -0.223 3.949 4.170 0.004 0.000 0.245 114 I C 2.810 178.769 176.117 -0.264 0.000 1.100 114 I CA 1.618 62.662 61.300 -0.427 0.000 1.374 114 I CB -2.150 35.569 38.000 -0.468 0.000 1.057 114 I HN 0.427 nan 8.210 nan 0.000 0.413 115 A N 0.503 123.213 122.820 -0.184 0.000 1.902 115 A HA -0.253 4.069 4.320 0.004 0.000 0.217 115 A C 2.309 179.821 177.584 -0.121 0.000 1.181 115 A CA 2.008 53.971 52.037 -0.123 0.000 0.623 115 A CB -0.598 18.342 19.000 -0.099 0.000 0.818 115 A HN 0.416 nan 8.150 nan 0.000 0.443 116 E N 0.333 120.444 120.200 -0.148 0.000 2.051 116 E HA -0.190 4.163 4.350 0.004 0.000 0.192 116 E C 1.934 178.445 176.600 -0.149 0.000 0.991 116 E CA 1.676 57.998 56.400 -0.129 0.000 0.799 116 E CB -0.125 29.494 29.700 -0.135 0.000 0.748 116 E HN 0.383 nan 8.360 nan 0.000 0.449 117 K N 0.006 120.245 120.400 -0.268 0.000 2.103 117 K HA -0.100 4.223 4.320 0.004 0.000 0.207 117 K C 2.093 178.605 176.600 -0.147 0.000 1.048 117 K CA 1.136 57.235 56.287 -0.313 0.000 0.930 117 K CB -0.348 31.672 32.500 -0.800 0.000 0.716 117 K HN 0.310 nan 8.250 nan 0.000 0.444 118 L N -0.166 120.991 121.223 -0.109 0.000 2.592 118 L HA 0.131 4.473 4.340 0.004 0.000 0.227 118 L C 0.758 177.628 176.870 -0.000 0.000 1.127 118 L CA 0.211 55.032 54.840 -0.032 0.000 0.884 118 L CB -0.179 41.880 42.059 0.001 0.000 1.065 118 L HN 0.317 nan 8.230 nan 0.000 0.457 119 G N 2.045 110.841 108.800 -0.006 0.000 2.295 119 G HA2 -0.280 3.682 3.960 0.004 0.000 0.287 119 G HA3 -0.280 3.682 3.960 0.004 0.000 0.287 119 G C 0.118 175.024 174.900 0.011 0.000 1.055 119 G CA 0.845 45.957 45.100 0.021 0.000 0.922 119 G HN 0.505 nan 8.290 nan 0.000 0.503 120 I N -4.169 116.392 120.570 -0.014 0.000 3.445 120 I HA 0.868 5.040 4.170 0.004 0.000 0.303 120 I C 0.352 176.444 176.117 -0.042 0.000 1.129 120 I CA -1.328 59.960 61.300 -0.020 0.000 0.989 120 I CB 1.602 39.592 38.000 -0.018 0.000 1.314 120 I HN -0.019 nan 8.210 nan 0.000 0.488 121 S N 1.133 116.801 115.700 -0.054 0.000 2.586 121 S HA 0.369 4.841 4.470 0.004 0.000 0.274 121 S C -0.105 174.442 174.600 -0.087 0.000 1.281 121 S CA -0.612 57.547 58.200 -0.068 0.000 1.035 121 S CB 1.519 64.676 63.200 -0.072 0.000 0.962 121 S HN 0.388 nan 8.310 nan 0.000 0.512 122 V N 2.757 122.621 119.914 -0.083 0.000 2.557 122 V HA 0.308 4.430 4.120 0.004 0.000 0.301 122 V C 1.507 177.533 176.094 -0.113 0.000 1.026 122 V CA 1.637 63.884 62.300 -0.089 0.000 1.137 122 V CB -0.136 31.643 31.823 -0.072 0.000 0.917 122 V HN 1.279 nan 8.190 nan 0.000 0.484 123 G N 3.848 112.572 108.800 -0.128 0.000 2.217 123 G HA2 -0.198 3.764 3.960 0.004 0.000 0.246 123 G HA3 -0.198 3.764 3.960 0.004 0.000 0.246 123 G C -0.013 174.675 174.900 -0.353 0.000 0.990 123 G CA 0.061 45.046 45.100 -0.191 0.000 0.627 123 G HN 0.681 nan 8.290 nan 0.000 0.522 124 D N 0.505 120.735 120.400 -0.284 0.000 2.423 124 D HA 0.444 5.086 4.640 0.004 0.000 0.238 124 D C 0.680 176.807 176.300 -0.288 0.000 1.142 124 D CA 0.055 53.851 54.000 -0.341 0.000 0.884 124 D CB 0.136 40.843 40.800 -0.155 0.000 1.199 124 D HN 0.081 nan 8.370 nan 0.000 0.438 125 F N 0.793 120.719 119.950 -0.040 0.000 2.456 125 F HA 0.274 4.804 4.527 0.004 0.000 0.358 125 F C 0.759 176.512 175.800 -0.078 0.000 1.095 125 F CA -0.684 57.275 58.000 -0.070 0.000 1.216 125 F CB 0.495 39.428 39.000 -0.113 0.000 1.125 125 F HN -0.045 nan 8.300 nan 0.000 0.549 126 V N 0.764 120.762 119.914 0.140 0.000 2.789 126 V HA 0.534 4.656 4.120 0.004 0.000 0.311 126 V C -1.070 175.049 176.094 0.043 0.000 1.073 126 V CA -1.416 60.948 62.300 0.108 0.000 0.921 126 V CB 1.182 33.150 31.823 0.241 0.000 1.009 126 V HN 0.519 nan 8.190 nan 0.000 0.426 127 Y N 2.078 122.441 120.300 0.104 0.000 2.411 127 Y HA 0.469 5.021 4.550 0.004 0.000 0.333 127 Y C 0.703 176.607 175.900 0.006 0.000 1.186 127 Y CA 0.295 58.428 58.100 0.054 0.000 1.381 127 Y CB 0.784 39.300 38.460 0.093 0.000 1.273 127 Y HN 0.752 nan 8.280 nan 0.000 0.546 128 K N 4.430 124.877 120.400 0.079 0.000 2.450 128 K HA 0.609 4.931 4.320 0.004 0.000 0.257 128 K C -1.803 174.712 176.600 -0.142 0.000 0.953 128 K CA -0.411 55.714 56.287 -0.271 0.000 0.844 128 K CB 0.590 32.971 32.500 -0.197 0.000 1.103 128 K HN 0.698 nan 8.250 nan 0.000 0.429 129 I N 6.021 126.404 120.570 -0.312 0.000 2.439 129 I HA 0.343 4.515 4.170 0.004 0.000 0.285 129 I C -0.755 175.135 176.117 -0.380 0.000 1.021 129 I CA -0.872 60.306 61.300 -0.204 0.000 1.091 129 I CB 1.555 39.421 38.000 -0.225 0.000 1.242 129 I HN 0.417 nan 8.210 nan 0.000 0.439 130 I N 6.217 126.591 120.570 -0.326 0.000 2.389 130 I HA 0.493 4.665 4.170 0.004 0.000 0.288 130 I C -0.194 175.695 176.117 -0.379 0.000 0.999 130 I CA -0.522 60.521 61.300 -0.429 0.000 1.129 130 I CB 1.565 39.347 38.000 -0.362 0.000 1.288 130 I HN 0.647 nan 8.210 nan 0.000 0.444 131 R N 5.718 125.967 120.500 -0.418 0.000 2.575 131 R HA 0.571 4.913 4.340 0.004 0.000 0.293 131 R C -1.785 174.314 176.300 -0.335 0.000 0.983 131 R CA -0.802 55.094 56.100 -0.339 0.000 0.887 131 R CB 2.259 32.386 30.300 -0.288 0.000 1.184 131 R HN 0.485 nan 8.270 nan 0.000 0.445 132 L N 4.596 125.633 121.223 -0.309 0.000 2.264 132 L HA 0.451 4.794 4.340 0.004 0.000 0.289 132 L C -0.633 176.124 176.870 -0.189 0.000 1.044 132 L CA -0.127 54.559 54.840 -0.257 0.000 0.807 132 L CB 0.891 42.774 42.059 -0.294 0.000 1.192 132 L HN 0.522 nan 8.230 nan 0.000 0.425 133 R N 6.953 127.358 120.500 -0.159 0.000 2.207 133 R HA 0.453 4.795 4.340 0.004 0.000 0.334 133 R C -0.973 175.271 176.300 -0.093 0.000 1.013 133 R CA -0.417 55.607 56.100 -0.127 0.000 0.858 133 R CB 0.832 31.058 30.300 -0.125 0.000 1.094 133 R HN 0.655 nan 8.270 nan 0.000 0.457 134 I N 5.188 125.706 120.570 -0.087 0.000 2.330 134 I HA 0.358 4.530 4.170 0.004 0.000 0.289 134 I C 0.158 176.223 176.117 -0.087 0.000 1.001 134 I CA -0.520 60.742 61.300 -0.063 0.000 1.193 134 I CB 1.194 39.165 38.000 -0.048 0.000 1.345 134 I HN 0.363 nan 8.210 nan 0.000 0.461 135 I N 5.779 126.306 120.570 -0.071 0.000 2.355 135 I HA 0.253 4.425 4.170 0.004 0.000 0.288 135 I C -0.148 175.931 176.117 -0.063 0.000 0.999 135 I CA -0.646 60.577 61.300 -0.128 0.000 1.163 135 I CB 0.666 38.631 38.000 -0.059 0.000 1.316 135 I HN 0.646 nan 8.210 nan 0.000 0.454 136 H N 4.075 123.143 119.070 -0.003 0.000 2.506 136 H HA -0.216 4.342 4.556 0.003 0.000 0.323 136 H C 0.932 176.261 175.328 0.001 0.000 1.076 136 H CA 0.572 56.619 56.048 -0.001 0.000 1.108 136 H CB -0.966 28.796 29.762 0.001 0.000 1.569 136 H HN 0.849 nan 8.280 nan 0.000 0.399 137 S N -2.493 113.244 115.700 0.061 0.000 2.596 137 S HA -0.213 4.259 4.470 0.004 0.000 0.260 137 S C 0.442 175.062 174.600 0.034 0.000 1.282 137 S CA 1.133 59.358 58.200 0.043 0.000 1.357 137 S CB -0.901 62.331 63.200 0.052 0.000 1.674 137 S HN 0.599 nan 8.310 nan 0.000 0.641 138 I N 2.578 123.169 120.570 0.035 0.000 2.362 138 I HA 0.331 4.503 4.170 0.004 0.000 0.289 138 I C -2.732 173.394 176.117 0.016 0.000 0.994 138 I CA -2.416 58.901 61.300 0.030 0.000 1.158 138 I CB 1.762 39.786 38.000 0.040 0.000 1.315 138 I HN -0.181 nan 8.210 nan 0.000 0.451 139 P HA 0.107 nan 4.420 nan 0.000 0.264 139 P C 0.073 177.376 177.300 0.006 0.000 1.229 139 P CA 0.264 63.369 63.100 0.009 0.000 0.780 139 P CB 0.702 32.424 31.700 0.037 0.000 0.808 140 T N 2.378 116.925 114.554 -0.012 0.000 2.989 140 T HA 0.295 4.647 4.350 0.004 0.000 0.250 140 T C 0.788 175.470 174.700 -0.030 0.000 0.981 140 T CA 0.466 62.568 62.100 0.003 0.000 0.980 140 T CB 0.132 69.015 68.868 0.025 0.000 1.133 140 T HN 0.212 nan 8.240 nan 0.000 0.489 144 H N 0.335 119.114 119.070 -0.484 0.000 2.744 144 H HA 0.528 5.086 4.556 0.003 0.000 0.339 144 H C -1.075 173.836 175.328 -0.694 0.000 1.004 144 H CA -0.426 55.179 56.048 -0.739 0.000 1.257 144 H CB 2.035 31.138 29.762 -1.098 0.000 1.552 144 H HN 0.183 nan 8.280 nan 0.000 0.522 145 T N 3.447 117.616 114.554 -0.641 0.000 2.881 145 T HA 0.286 4.639 4.350 0.004 0.000 0.290 145 T C -0.720 173.724 174.700 -0.427 0.000 1.000 145 T CA -0.809 61.070 62.100 -0.368 0.000 0.978 145 T CB 1.177 69.898 68.868 -0.245 0.000 0.997 145 T HN 0.386 nan 8.240 nan 0.000 0.443 149 I N -0.664 119.929 120.570 0.038 0.000 2.614 149 I HA -0.163 4.010 4.170 0.004 0.000 0.258 149 I C 1.519 177.701 176.117 0.109 0.000 1.189 149 I CA 1.741 63.051 61.300 0.016 0.000 1.462 149 I CB -0.291 37.559 38.000 -0.251 0.000 1.092 149 I HN 0.311 nan 8.210 nan 0.000 0.442 150 S N 1.831 117.587 115.700 0.093 0.000 2.428 150 S HA -0.090 4.383 4.470 0.004 0.000 0.230 150 S C 1.900 176.565 174.600 0.108 0.000 1.014 150 S CA 0.964 59.220 58.200 0.093 0.000 0.957 150 S CB -0.873 62.374 63.200 0.079 0.000 0.784 150 S HN 0.575 nan 8.310 nan 0.000 0.499 151 V N -1.246 118.742 119.914 0.123 0.000 2.685 151 V HA 0.424 4.546 4.120 0.004 0.000 0.244 151 V C 0.688 176.887 176.094 0.174 0.000 1.054 151 V CA 0.096 62.483 62.300 0.145 0.000 1.076 151 V CB -0.555 31.363 31.823 0.158 0.000 0.725 151 V HN 0.446 nan 8.190 nan 0.000 0.467 152 I N 2.325 122.999 120.570 0.173 0.000 2.698 152 I HA 0.543 4.716 4.170 0.004 0.000 0.276 152 I C -2.869 173.369 176.117 0.202 0.000 1.166 152 I CA -2.597 58.811 61.300 0.180 0.000 1.101 152 I CB -0.029 38.050 38.000 0.131 0.000 1.305 152 I HN 0.224 nan 8.210 nan 0.000 0.526 153 P HA 0.348 nan 4.420 nan 0.000 0.272 153 P C 0.947 178.331 177.300 0.140 0.000 1.240 153 P CA 0.378 63.599 63.100 0.202 0.000 0.791 153 P CB 0.800 32.580 31.700 0.134 0.000 0.978 154 G N -0.413 108.478 108.800 0.152 0.000 2.160 154 G HA2 -0.240 3.722 3.960 0.004 0.000 0.244 154 G HA3 -0.240 3.722 3.960 0.004 0.000 0.244 154 G C 0.751 175.644 174.900 -0.011 0.000 1.022 154 G CA 0.137 45.282 45.100 0.075 0.000 0.741 154 G HN 0.377 nan 8.290 nan 0.000 0.508 155 V N 0.113 119.942 119.914 -0.141 0.000 2.626 155 V HA -0.028 4.095 4.120 0.004 0.000 0.252 155 V C 1.824 177.832 176.094 -0.143 0.000 1.067 155 V CA 1.907 64.020 62.300 -0.313 0.000 1.081 155 V CB -0.337 30.974 31.823 -0.853 0.000 0.686 155 V HN 0.818 nan 8.190 nan 0.000 0.468 173 G N 0.247 109.057 108.800 0.016 0.000 2.168 173 G HA2 -0.023 3.940 3.960 0.004 0.000 0.257 173 G HA3 -0.023 3.940 3.960 0.004 0.000 0.257 173 G C -0.056 174.851 174.900 0.011 0.000 0.997 173 G CA 0.641 45.748 45.100 0.012 0.000 0.708 173 G HN 1.296 nan 8.290 nan 0.000 0.520 174 L N -0.075 121.151 121.223 0.006 0.000 2.309 174 L HA 0.689 5.032 4.340 0.004 0.000 0.282 174 L C 0.261 177.101 176.870 -0.051 0.000 1.036 174 L CA -0.609 54.228 54.840 -0.005 0.000 0.806 174 L CB 1.870 43.939 42.059 0.016 0.000 1.220 174 L HN 0.336 nan 8.230 nan 0.000 0.429 175 Q N 1.937 121.707 119.800 -0.051 0.000 2.327 175 Q HA 0.515 4.858 4.340 0.004 0.000 0.270 175 Q C -1.465 174.480 176.000 -0.091 0.000 1.022 175 Q CA -0.531 55.230 55.803 -0.069 0.000 0.773 175 Q CB 1.846 30.565 28.738 -0.031 0.000 1.251 175 Q HN 0.434 nan 8.270 nan 0.000 0.457 176 V N 3.926 123.744 119.914 -0.159 0.000 2.408 176 V HA 0.308 4.431 4.120 0.004 0.000 0.267 176 V C 0.864 176.932 176.094 -0.044 0.000 1.047 176 V CA 0.616 62.828 62.300 -0.146 0.000 0.937 176 V CB 1.027 32.686 31.823 -0.274 0.000 0.999 176 V HN 1.025 nan 8.190 nan 0.000 0.472 177 G N 3.650 112.461 108.800 0.019 0.000 2.781 177 G HA2 0.243 4.206 3.960 0.004 0.000 0.208 177 G HA3 0.243 4.206 3.960 0.004 0.000 0.208 177 G C 0.423 175.360 174.900 0.062 0.000 1.099 177 G CA 0.249 45.368 45.100 0.032 0.000 0.776 177 G HN 0.605 nan 8.290 nan 0.000 0.532 178 T N -0.255 114.374 114.554 0.124 0.000 2.956 178 T HA 0.613 4.966 4.350 0.004 0.000 0.312 178 T C -1.286 173.580 174.700 0.275 0.000 1.151 178 T CA -0.416 61.781 62.100 0.162 0.000 1.024 178 T CB 2.222 71.158 68.868 0.112 0.000 1.140 178 T HN 0.090 nan 8.240 nan 0.000 0.473 179 S N 1.143 116.978 115.700 0.226 0.000 2.546 179 S HA 0.744 5.217 4.470 0.004 0.000 0.274 179 S C -1.435 173.298 174.600 0.221 0.000 1.121 179 S CA -0.539 57.806 58.200 0.241 0.000 0.887 179 S CB 1.235 64.529 63.200 0.157 0.000 1.094 179 S HN 0.529 nan 8.310 nan 0.000 0.474 180 V N 4.208 124.272 119.914 0.249 0.000 2.409 180 V HA 0.602 4.724 4.120 0.004 0.000 0.291 180 V C -0.590 175.606 176.094 0.169 0.000 1.020 180 V CA -0.562 61.856 62.300 0.197 0.000 0.848 180 V CB 1.466 33.423 31.823 0.223 0.000 0.990 180 V HN 0.719 nan 8.190 nan 0.000 0.430 181 V N 5.740 125.736 119.914 0.136 0.000 2.555 181 V HA 0.662 4.785 4.120 0.004 0.000 0.302 181 V C -0.140 176.024 176.094 0.118 0.000 1.038 181 V CA -0.833 61.546 62.300 0.131 0.000 0.887 181 V CB 2.081 33.974 31.823 0.116 0.000 0.991 181 V HN 0.743 nan 8.190 nan 0.000 0.434 182 R N 2.562 123.137 120.500 0.125 0.000 2.670 182 R HA 0.762 5.104 4.340 0.004 0.000 0.289 182 R C -1.488 174.877 176.300 0.108 0.000 0.965 182 R CA -0.663 55.499 56.100 0.104 0.000 0.899 182 R CB 2.385 32.743 30.300 0.096 0.000 1.173 182 R HN 0.491 nan 8.270 nan 0.000 0.456 183 V N 3.861 123.832 119.914 0.094 0.000 2.444 183 V HA 0.491 4.614 4.120 0.004 0.000 0.294 183 V C -0.299 175.830 176.094 0.057 0.000 1.022 183 V CA -0.704 61.655 62.300 0.099 0.000 0.850 183 V CB 1.814 33.724 31.823 0.145 0.000 0.992 183 V HN 0.752 nan 8.190 nan 0.000 0.426 184 K N 2.622 123.039 120.400 0.029 0.000 2.568 184 K HA 0.704 5.027 4.320 0.004 0.000 0.273 184 K C -0.264 176.338 176.600 0.003 0.000 0.951 184 K CA -0.802 55.490 56.287 0.009 0.000 0.854 184 K CB 2.227 34.728 32.500 0.003 0.000 1.424 184 K HN 0.710 nan 8.250 nan 0.000 0.427 185 G N 1.868 110.673 108.800 0.009 0.000 2.390 185 G HA2 0.509 4.472 3.960 0.004 0.000 0.270 185 G HA3 0.509 4.472 3.960 0.004 0.000 0.270 185 G C -0.299 174.634 174.900 0.054 0.000 1.211 185 G CA -0.631 44.514 45.100 0.075 0.000 0.842 185 G HN 0.615 nan 8.290 nan 0.000 0.519 186 I N -1.178 119.455 120.570 0.105 0.000 2.934 186 I HA 0.794 4.967 4.170 0.004 0.000 0.306 186 I C -0.385 175.792 176.117 0.101 0.000 1.110 186 I CA -1.937 59.396 61.300 0.054 0.000 1.019 186 I CB 2.230 40.225 38.000 -0.009 0.000 1.227 186 I HN 0.350 nan 8.210 nan 0.000 0.434 187 R N 4.161 124.700 120.500 0.064 0.000 2.265 187 R HA 0.572 4.915 4.340 0.004 0.000 0.314 187 R C -2.440 173.900 176.300 0.066 0.000 1.053 187 R CA -1.887 54.258 56.100 0.076 0.000 0.931 187 R CB 0.556 30.887 30.300 0.051 0.000 1.024 187 R HN 0.580 nan 8.270 nan 0.000 0.457 188 P HA 0.027 nan 4.420 nan 0.000 0.268 188 P C -0.992 176.358 177.300 0.084 0.000 1.205 188 P CA -0.158 62.991 63.100 0.082 0.000 0.771 188 P CB 0.640 32.383 31.700 0.072 0.000 0.858 189 D N 1.259 121.725 120.400 0.110 0.000 2.478 189 D HA 0.042 4.684 4.640 0.004 0.000 0.269 189 D C 0.641 177.007 176.300 0.111 0.000 1.232 189 D CA -0.196 53.870 54.000 0.110 0.000 1.059 189 D CB -0.131 40.751 40.800 0.137 0.000 1.104 189 D HN 0.112 nan 8.370 nan 0.000 0.566 190 D N -0.816 119.647 120.400 0.104 0.000 2.104 190 D HA -0.135 4.507 4.640 0.004 0.000 0.194 190 D C 1.753 178.118 176.300 0.109 0.000 0.994 190 D CA 1.256 55.309 54.000 0.087 0.000 0.830 190 D CB 0.041 40.886 40.800 0.076 0.000 0.959 190 D HN 0.303 nan 8.370 nan 0.000 0.452 191 K N 0.746 121.247 120.400 0.169 0.000 2.097 191 K HA -0.068 4.255 4.320 0.004 0.000 0.205 191 K C 2.114 178.891 176.600 0.295 0.000 1.050 191 K CA 0.620 57.068 56.287 0.269 0.000 0.938 191 K CB -0.247 32.429 32.500 0.294 0.000 0.718 191 K HN 0.328 nan 8.250 nan 0.000 0.442 192 E N 0.987 121.317 120.200 0.216 0.000 2.051 192 E HA -0.157 4.195 4.350 0.004 0.000 0.192 192 E C 2.015 178.692 176.600 0.129 0.000 0.991 192 E CA 1.270 57.777 56.400 0.178 0.000 0.799 192 E CB 0.023 29.821 29.700 0.162 0.000 0.748 192 E HN 0.245 nan 8.360 nan 0.000 0.449 193 K N 0.598 121.054 120.400 0.094 0.000 2.057 193 K HA -0.226 4.096 4.320 0.004 0.000 0.207 193 K C 2.334 178.944 176.600 0.017 0.000 1.049 193 K CA 1.370 57.687 56.287 0.050 0.000 0.931 193 K CB -0.115 32.407 32.500 0.037 0.000 0.714 193 K HN 0.134 nan 8.250 nan 0.000 0.440 194 Q N 0.119 119.913 119.800 -0.010 0.000 2.016 194 Q HA -0.092 4.251 4.340 0.004 0.000 0.200 194 Q C 0.273 176.150 176.000 -0.206 0.000 0.978 194 Q CA 1.091 56.801 55.803 -0.155 0.000 0.833 194 Q CB 0.086 28.653 28.738 -0.285 0.000 0.895 194 Q HN 0.029 nan 8.270 nan 0.000 0.427 198 L N -0.090 121.141 121.223 0.013 0.000 2.309 198 L HA 0.751 5.094 4.340 0.004 0.000 0.261 198 L C 0.720 177.601 176.870 0.018 0.000 1.021 198 L CA -0.805 54.044 54.840 0.015 0.000 0.823 198 L CB 2.117 44.188 42.059 0.020 0.000 1.366 198 L HN 0.343 nan 8.230 nan 0.000 0.423 199 T N -4.259 110.309 114.554 0.023 0.000 2.773 199 T HA 0.313 4.666 4.350 0.004 0.000 0.278 199 T C 0.451 175.173 174.700 0.037 0.000 1.011 199 T CA -0.763 61.352 62.100 0.026 0.000 1.014 199 T CB 1.159 70.041 68.868 0.022 0.000 1.293 199 T HN 0.397 nan 8.240 nan 0.000 0.554 200 N N 0.188 118.909 118.700 0.035 0.000 2.573 200 N HA -0.021 4.722 4.740 0.004 0.000 0.187 200 N C 1.480 177.020 175.510 0.050 0.000 1.107 200 N CA 0.627 53.701 53.050 0.041 0.000 0.918 200 N CB -0.164 38.342 38.487 0.032 0.000 0.966 200 N HN 0.600 nan 8.380 nan 0.000 0.448 201 Q N -0.286 119.545 119.800 0.051 0.000 2.392 201 Q HA 0.066 4.408 4.340 0.004 0.000 0.203 201 Q C -0.364 175.698 176.000 0.103 0.000 0.917 201 Q CA 0.239 56.080 55.803 0.064 0.000 0.939 201 Q CB 0.532 29.300 28.738 0.050 0.000 1.063 201 Q HN 0.286 nan 8.270 nan 0.000 0.516 202 D N 0.512 120.970 120.400 0.096 0.000 2.348 202 D HA 0.334 4.976 4.640 0.004 0.000 0.249 202 D C -0.391 176.024 176.300 0.192 0.000 1.110 202 D CA -0.130 53.937 54.000 0.111 0.000 0.967 202 D CB 0.924 41.740 40.800 0.027 0.000 1.139 202 D HN -0.057 nan 8.370 nan 0.000 0.466 203 F N -1.238 118.714 119.950 0.004 0.000 2.613 203 F HA 0.665 5.193 4.527 0.002 0.000 0.314 203 F C -1.549 174.246 175.800 -0.009 0.000 1.075 203 F CA -0.975 57.021 58.000 -0.006 0.000 0.945 203 F CB 0.988 39.978 39.000 -0.018 0.000 1.310 203 F HN 0.091 nan 8.300 nan 0.000 0.467 207 V N 3.853 123.919 119.914 0.254 0.000 2.334 207 V HA 0.403 4.525 4.120 0.004 0.000 0.281 207 V C -0.168 176.064 176.094 0.230 0.000 1.016 207 V CA -0.442 62.005 62.300 0.244 0.000 0.832 207 V CB 1.323 33.328 31.823 0.305 0.000 0.999 207 V HN 0.703 nan 8.190 nan 0.000 0.439 208 E N 4.798 125.110 120.200 0.186 0.000 2.199 208 E HA 0.696 5.049 4.350 0.004 0.000 0.269 208 E C -0.895 175.813 176.600 0.179 0.000 0.899 208 E CA -0.638 55.876 56.400 0.190 0.000 0.772 208 E CB 1.874 31.681 29.700 0.178 0.000 1.155 208 E HN 0.844 nan 8.360 nan 0.000 0.408 209 Q N 1.253 121.152 119.800 0.165 0.000 2.377 209 Q HA 0.569 4.912 4.340 0.004 0.000 0.279 209 Q C -1.764 174.373 176.000 0.228 0.000 1.049 209 Q CA -0.996 54.917 55.803 0.183 0.000 0.825 209 Q CB 2.025 30.852 28.738 0.148 0.000 1.401 209 Q HN 0.266 nan 8.270 nan 0.000 0.404 210 V N 1.243 121.285 119.914 0.214 0.000 2.417 210 V HA 0.858 4.980 4.120 0.004 0.000 0.291 210 V C -0.563 175.518 176.094 -0.022 0.000 1.024 210 V CA -0.351 62.017 62.300 0.113 0.000 0.861 210 V CB 1.280 33.135 31.823 0.054 0.000 0.985 210 V HN 0.909 nan 8.190 nan 0.000 0.436 211 A N 4.637 127.413 122.820 -0.072 0.000 2.337 211 A HA 0.900 5.222 4.320 0.004 0.000 0.329 211 A C -1.509 175.982 177.584 -0.155 0.000 1.146 211 A CA -0.453 51.586 52.037 0.003 0.000 0.800 211 A CB 0.951 20.062 19.000 0.185 0.000 1.220 211 A HN 0.727 nan 8.150 nan 0.000 0.472 212 Y N 1.173 121.562 120.300 0.149 0.000 2.446 212 Y HA 0.514 5.067 4.550 0.004 0.000 0.345 212 Y C 0.330 176.272 175.900 0.070 0.000 0.984 212 Y CA -0.639 57.536 58.100 0.125 0.000 1.058 212 Y CB 1.545 40.057 38.460 0.086 0.000 1.220 212 Y HN 0.576 nan 8.280 nan 0.000 0.455 213 L N 1.450 122.806 121.223 0.221 0.000 2.476 213 L HA 0.116 4.458 4.340 0.004 0.000 0.255 213 L C 1.570 178.508 176.870 0.113 0.000 1.218 213 L CA 0.089 54.998 54.840 0.113 0.000 0.819 213 L CB 0.599 42.726 42.059 0.113 0.000 1.119 213 L HN 0.874 nan 8.230 nan 0.000 0.485 214 T N -3.396 111.194 114.554 0.059 0.000 2.962 214 T HA -0.129 4.224 4.350 0.004 0.000 0.270 214 T C 0.988 175.717 174.700 0.048 0.000 1.088 214 T CA 0.914 63.041 62.100 0.045 0.000 1.127 214 T CB -0.432 68.449 68.868 0.022 0.000 0.883 214 T HN 0.766 nan 8.240 nan 0.000 0.493 215 D N 0.763 121.200 120.400 0.061 0.000 2.349 215 D HA 0.260 4.902 4.640 0.004 0.000 0.224 215 D C 1.673 178.017 176.300 0.073 0.000 1.029 215 D CA 0.541 54.576 54.000 0.059 0.000 0.879 215 D CB -0.736 40.099 40.800 0.058 0.000 0.906 215 D HN 0.573 nan 8.370 nan 0.000 0.528 216 G N 0.056 108.916 108.800 0.099 0.000 2.217 216 G HA2 -0.323 3.639 3.960 0.004 0.000 0.246 216 G HA3 -0.323 3.639 3.960 0.004 0.000 0.246 216 G C 0.366 175.392 174.900 0.210 0.000 0.990 216 G CA -0.114 45.056 45.100 0.115 0.000 0.627 216 G HN 0.454 nan 8.290 nan 0.000 0.522 217 R N 1.239 121.851 120.500 0.186 0.000 2.590 217 R HA 0.407 4.750 4.340 0.004 0.000 0.274 217 R C 0.142 176.590 176.300 0.247 0.000 1.061 217 R CA 0.602 56.818 56.100 0.193 0.000 1.081 217 R CB 0.271 30.661 30.300 0.149 0.000 0.984 217 R HN 0.205 nan 8.270 nan 0.000 0.448 218 T N 3.383 118.045 114.554 0.181 0.000 2.851 218 T HA 0.039 4.391 4.350 0.004 0.000 0.298 218 T C 0.501 175.270 174.700 0.114 0.000 0.977 218 T CA -0.220 61.896 62.100 0.027 0.000 1.126 218 T CB 0.484 69.306 68.868 -0.077 0.000 0.916 218 T HN 0.479 nan 8.240 nan 0.000 0.529 219 F N 2.170 122.095 119.950 -0.042 0.000 2.317 219 F HA 0.262 4.791 4.527 0.004 0.000 0.290 219 F C 0.881 176.711 175.800 0.050 0.000 1.075 219 F CA 0.112 58.126 58.000 0.024 0.000 1.380 219 F CB 0.497 39.512 39.000 0.024 0.000 1.093 219 F HN 0.738 nan 8.300 nan 0.000 0.524 220 E N -1.182 119.018 120.200 -0.001 0.000 2.390 220 E HA 0.259 4.611 4.350 0.004 0.000 0.280 220 E C -2.082 174.602 176.600 0.140 0.000 0.992 220 E CA -0.964 55.412 56.400 -0.040 0.000 0.790 220 E CB 1.440 31.058 29.700 -0.137 0.000 1.248 220 E HN 0.094 nan 8.360 nan 0.000 0.447 221 Y N 2.015 122.370 120.300 0.092 0.000 2.350 221 Y HA 0.628 5.181 4.550 0.004 0.000 0.338 221 Y C -1.384 174.691 175.900 0.291 0.000 0.961 221 Y CA -0.366 57.826 58.100 0.153 0.000 1.100 221 Y CB 1.869 40.398 38.460 0.114 0.000 1.179 221 Y HN 0.806 nan 8.280 nan 0.000 0.454 222 S N 5.155 120.668 115.700 -0.312 0.000 2.588 222 S HA 0.794 5.266 4.470 0.004 0.000 0.275 222 S C -1.810 172.674 174.600 -0.193 0.000 1.130 222 S CA -0.747 57.307 58.200 -0.242 0.000 0.855 222 S CB 1.900 65.054 63.200 -0.076 0.000 1.116 222 S HN 0.890 nan 8.310 nan 0.000 0.472 223 Y N -0.966 119.279 120.300 -0.093 0.000 2.433 223 Y HA 0.867 5.419 4.550 0.003 0.000 0.337 223 Y C -0.830 175.152 175.900 0.136 0.000 1.026 223 Y CA -1.373 56.726 58.100 -0.001 0.000 1.037 223 Y CB 1.052 39.486 38.460 -0.044 0.000 1.245 223 Y HN 0.991 nan 8.280 nan 0.000 0.443 224 A N 3.041 126.036 122.820 0.292 0.000 2.287 224 A HA 0.610 4.933 4.320 0.004 0.000 0.317 224 A C -1.333 176.390 177.584 0.233 0.000 1.220 224 A CA -0.696 51.446 52.037 0.176 0.000 0.835 224 A CB 0.447 19.504 19.000 0.095 0.000 1.180 224 A HN 0.717 nan 8.150 nan 0.000 0.500 225 D N 2.355 122.858 120.400 0.172 0.000 2.329 225 D HA 0.313 4.955 4.640 0.004 0.000 0.232 225 D C -0.362 175.953 176.300 0.025 0.000 1.088 225 D CA 0.317 54.417 54.000 0.167 0.000 0.835 225 D CB 0.605 41.535 40.800 0.217 0.000 1.078 225 D HN 0.578 nan 8.370 nan 0.000 0.495 226 H N 1.388 120.467 119.070 0.014 0.000 2.472 226 H HA 0.311 4.870 4.556 0.003 0.000 0.338 226 H C 0.558 175.846 175.328 -0.067 0.000 1.133 226 H CA -0.883 55.181 56.048 0.026 0.000 1.216 226 H CB 2.032 31.894 29.762 0.167 0.000 1.497 226 H HN 0.157 nan 8.280 nan 0.000 0.500 227 L N 3.741 125.014 121.223 0.082 0.000 2.578 227 L HA -0.071 4.272 4.340 0.004 0.000 0.279 227 L C -1.294 175.557 176.870 -0.031 0.000 1.227 227 L CA -1.127 53.700 54.840 -0.020 0.000 0.900 227 L CB 0.139 42.205 42.059 0.011 0.000 1.144 227 L HN 0.442 nan 8.230 nan 0.000 0.496 228 P HA -0.155 nan 4.420 nan 0.000 0.220 228 P C 1.088 178.412 177.300 0.040 0.000 1.148 228 P CA 0.868 63.851 63.100 -0.196 0.000 0.803 228 P CB 0.071 31.457 31.700 -0.522 0.000 0.782 229 E N -0.286 119.929 120.200 0.025 0.000 2.267 229 E HA -0.157 4.195 4.350 0.004 0.000 0.197 229 E C 1.226 177.903 176.600 0.128 0.000 0.998 229 E CA 1.704 58.149 56.400 0.075 0.000 0.830 229 E CB -1.854 27.872 29.700 0.044 0.000 0.751 229 E HN 0.363 nan 8.360 nan 0.000 0.491 230 T N -1.518 113.154 114.554 0.196 0.000 3.160 230 T HA 0.095 4.448 4.350 0.004 0.000 0.257 230 T C 0.489 175.298 174.700 0.181 0.000 1.147 230 T CA 0.138 62.355 62.100 0.195 0.000 1.064 230 T CB -0.235 68.771 68.868 0.229 0.000 0.949 230 T HN -0.080 nan 8.240 nan 0.000 0.526 231 F N 0.000 119.949 119.950 -0.002 0.000 2.286 231 F HA 0.000 4.530 4.527 0.005 0.000 0.279 231 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 231 F CB 0.000 39.003 39.000 0.004 0.000 1.145 231 F HN 0.000 nan 8.300 nan 0.000 0.574