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 2x1w_1_B DATA FIRST_RESID 117 DATA SEQUENCE EILKSIDNEW RKTQcMPREV AIDVGKEFGV ATNTFFKPPC VSVYRcGGCc DATA SEQUENCE NSEGLQcMNT STSYLSKTLF EITVPLSQGP KPVTISFANH TScRcMSK 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 117 E HA 0.000 nan 4.350 nan 0.000 0.291 117 E C 0.000 176.612 176.600 0.020 0.000 1.382 117 E CA 0.000 56.410 56.400 0.018 0.000 0.976 117 E CB 0.000 29.708 29.700 0.013 0.000 0.812 118 I N 1.662 122.244 120.570 0.020 0.000 2.530 118 I HA -0.023 3.135 4.170 -1.688 0.000 0.257 118 I C 2.272 178.408 176.117 0.031 0.000 1.179 118 I CA 1.260 62.572 61.300 0.021 0.000 1.440 118 I CB -0.314 37.698 38.000 0.019 0.000 1.087 118 I HN 0.251 nan 8.210 nan 0.000 0.440 119 L N -0.795 120.452 121.223 0.040 0.000 2.701 119 L HA 0.221 3.548 4.340 -1.688 0.000 0.238 119 L C 2.118 179.029 176.870 0.067 0.000 1.106 119 L CA 0.500 55.376 54.840 0.061 0.000 0.898 119 L CB -0.198 41.897 42.059 0.060 0.000 1.188 119 L HN -0.067 nan 8.230 nan 0.000 0.508 120 K N -0.003 120.426 120.400 0.047 0.000 2.009 120 K HA -0.170 3.137 4.320 -1.688 0.000 0.210 120 K C 2.245 178.876 176.600 0.052 0.000 1.049 120 K CA 1.971 58.286 56.287 0.045 0.000 0.929 120 K CB -0.238 32.280 32.500 0.030 0.000 0.714 120 K HN 0.547 nan 8.250 nan 0.000 0.440 121 S N 1.118 116.842 115.700 0.040 0.000 2.368 121 S HA -0.117 3.340 4.470 -1.688 0.000 0.224 121 S C 2.084 176.708 174.600 0.039 0.000 1.029 121 S CA 0.907 59.125 58.200 0.030 0.000 0.988 121 S CB -0.628 62.578 63.200 0.010 0.000 0.838 121 S HN 0.204 nan 8.310 nan 0.000 0.462 122 I N 2.668 123.270 120.570 0.053 0.000 2.151 122 I HA -0.235 2.922 4.170 -1.688 0.000 0.243 122 I C 2.654 178.895 176.117 0.207 0.000 1.080 122 I CA 2.132 63.469 61.300 0.061 0.000 1.339 122 I CB -0.702 37.361 38.000 0.105 0.000 1.039 122 I HN 0.405 nan 8.210 nan 0.000 0.409 123 D N 0.915 121.469 120.400 0.255 0.000 2.149 123 D HA -0.257 3.370 4.640 -1.688 0.000 0.198 123 D C 1.888 178.316 176.300 0.213 0.000 0.990 123 D CA 1.556 55.729 54.000 0.287 0.000 0.839 123 D CB -0.100 40.793 40.800 0.154 0.000 0.948 123 D HN 0.184 nan 8.370 nan 0.000 0.460 124 N N -0.330 118.445 118.700 0.126 0.000 2.188 124 N HA -0.137 3.590 4.740 -1.688 0.000 0.184 124 N C 1.489 177.043 175.510 0.074 0.000 1.018 124 N CA 0.965 54.066 53.050 0.085 0.000 0.858 124 N CB 0.044 38.560 38.487 0.048 0.000 0.989 124 N HN 0.119 nan 8.380 nan 0.000 0.426 125 E N -0.362 119.863 120.200 0.041 0.000 2.072 125 E HA -0.164 3.173 4.350 -1.688 0.000 0.191 125 E C 1.699 178.296 176.600 -0.004 0.000 0.985 125 E CA 0.618 56.997 56.400 -0.036 0.000 0.801 125 E CB -0.476 29.132 29.700 -0.154 0.000 0.750 125 E HN 0.520 nan 8.360 nan 0.000 0.452 126 W N 1.626 122.927 121.300 0.001 0.000 2.333 126 W HA -0.125 3.522 4.660 -1.689 0.000 0.316 126 W C 2.483 179.004 176.519 0.003 0.000 1.215 126 W CA 1.103 58.449 57.345 0.001 0.000 1.278 126 W CB -0.824 28.636 29.460 0.001 0.000 1.154 126 W HN 0.147 nan 8.180 nan 0.000 0.486 127 R N 0.702 121.354 120.500 0.255 0.000 2.096 127 R HA -0.192 3.135 4.340 -1.688 0.000 0.240 127 R C 2.178 178.538 176.300 0.102 0.000 1.139 127 R CA 1.908 58.094 56.100 0.143 0.000 0.952 127 R CB -0.305 30.057 30.300 0.102 0.000 0.854 127 R HN 0.057 nan 8.270 nan 0.000 0.436 128 K N -0.878 119.571 120.400 0.081 0.000 2.288 128 K HA -0.044 3.263 4.320 -1.688 0.000 0.201 128 K C 1.397 178.024 176.600 0.045 0.000 1.048 128 K CA 1.525 57.842 56.287 0.050 0.000 0.956 128 K CB 0.296 32.813 32.500 0.029 0.000 0.746 128 K HN 0.361 nan 8.250 nan 0.000 0.461 129 T N -1.424 113.164 114.554 0.057 0.000 3.134 129 T HA 0.023 3.360 4.350 -1.688 0.000 0.260 129 T C 0.485 175.228 174.700 0.073 0.000 1.027 129 T CA -0.666 61.460 62.100 0.042 0.000 0.913 129 T CB -0.043 68.826 68.868 0.002 0.000 1.046 129 T HN 0.178 nan 8.240 nan 0.000 0.553 130 Q N 0.480 120.338 119.800 0.096 0.000 2.394 130 Q HA 0.310 3.637 4.340 -1.688 0.000 0.248 130 Q C 0.153 176.194 176.000 0.068 0.000 0.992 130 Q CA -0.863 55.000 55.803 0.099 0.000 0.888 130 Q CB 0.462 29.257 28.738 0.095 0.000 1.257 130 Q HN 0.283 nan 8.270 nan 0.000 0.462 131 c N 5.714 124.351 118.600 0.061 0.000 2.517 131 c HA 0.349 3.906 4.570 -1.688 0.000 0.403 131 c C -0.018 174.100 174.090 0.047 0.000 1.467 131 c CA 0.087 56.445 56.329 0.048 0.000 1.542 131 c CB -1.998 40.534 42.510 0.038 0.000 2.482 131 c HN 0.902 nan 8.230 nan 0.000 0.610 132 M N 5.440 125.073 119.600 0.055 0.000 2.956 132 M HA 0.516 3.983 4.480 -1.688 0.000 0.272 132 M C -3.197 173.159 176.300 0.093 0.000 1.132 132 M CA -1.480 53.857 55.300 0.062 0.000 0.805 132 M CB 1.278 33.914 32.600 0.059 0.000 1.639 132 M HN 0.139 nan 8.290 nan 0.000 0.520 133 P HA 0.419 nan 4.420 nan 0.000 0.271 133 P C -1.508 175.953 177.300 0.267 0.000 1.216 133 P CA 0.042 63.258 63.100 0.194 0.000 0.771 133 P CB 0.478 32.278 31.700 0.166 0.000 0.864 134 R N 1.256 121.880 120.500 0.206 0.000 2.673 134 R HA 0.305 3.632 4.340 -1.688 0.000 0.281 134 R C -0.424 175.705 176.300 -0.283 0.000 0.991 134 R CA -0.846 55.278 56.100 0.041 0.000 0.896 134 R CB 1.864 32.160 30.300 -0.006 0.000 1.201 134 R HN 0.430 nan 8.270 nan 0.000 0.457 135 E N 2.034 121.838 120.200 -0.660 0.000 2.415 135 E HA 0.144 3.481 4.350 -1.688 0.000 0.260 135 E C -0.422 175.964 176.600 -0.356 0.000 1.016 135 E CA 0.038 55.981 56.400 -0.760 0.000 0.924 135 E CB 0.774 30.052 29.700 -0.703 0.000 0.961 135 E HN 0.328 nan 8.360 nan 0.000 0.459 136 V N -0.205 119.532 119.914 -0.295 0.000 3.102 136 V HA 0.800 3.907 4.120 -1.688 0.000 0.312 136 V C -0.572 175.412 176.094 -0.183 0.000 1.135 136 V CA -1.222 60.962 62.300 -0.193 0.000 1.022 136 V CB 1.862 33.593 31.823 -0.153 0.000 1.056 136 V HN 0.597 nan 8.190 nan 0.000 0.436 137 A N 3.363 126.096 122.820 -0.144 0.000 2.260 137 A HA 0.754 4.061 4.320 -1.688 0.000 0.312 137 A C -0.385 177.118 177.584 -0.135 0.000 1.321 137 A CA -0.457 51.497 52.037 -0.138 0.000 0.928 137 A CB -0.121 18.816 19.000 -0.104 0.000 1.158 137 A HN 0.678 nan 8.150 nan 0.000 0.542 138 I N 2.833 123.299 120.570 -0.173 0.000 2.342 138 I HA 0.137 3.294 4.170 -1.688 0.000 0.291 138 I C 0.276 176.306 176.117 -0.146 0.000 1.010 138 I CA -0.415 60.788 61.300 -0.163 0.000 1.308 138 I CB 1.305 39.183 38.000 -0.203 0.000 1.400 138 I HN 0.644 nan 8.210 nan 0.000 0.488 139 D N 6.557 126.902 120.400 -0.091 0.000 2.338 139 D HA 0.053 3.680 4.640 -1.688 0.000 0.255 139 D C 1.052 177.329 176.300 -0.038 0.000 1.237 139 D CA -0.091 53.876 54.000 -0.055 0.000 0.883 139 D CB 1.565 42.347 40.800 -0.030 0.000 1.087 139 D HN 0.267 nan 8.370 nan 0.000 0.485 140 V N 4.966 124.850 119.914 -0.050 0.000 2.233 140 V HA -0.198 2.909 4.120 -1.688 0.000 0.247 140 V C 2.583 178.665 176.094 -0.021 0.000 1.050 140 V CA 2.208 64.486 62.300 -0.036 0.000 1.010 140 V CB -0.928 30.671 31.823 -0.373 0.000 0.637 140 V HN 0.776 nan 8.190 nan 0.000 0.444 141 G N -0.233 108.572 108.800 0.008 0.000 2.513 141 G HA2 -0.308 2.639 3.960 -1.688 0.000 0.219 141 G HA3 -0.308 2.639 3.960 -1.688 0.000 0.219 141 G C 1.671 176.653 174.900 0.136 0.000 1.160 141 G CA 1.244 46.468 45.100 0.207 0.000 0.767 141 G HN 0.504 nan 8.290 nan 0.000 0.571 142 K N 0.010 120.445 120.400 0.058 0.000 2.103 142 K HA -0.007 3.300 4.320 -1.688 0.000 0.204 142 K C 2.379 178.961 176.600 -0.030 0.000 1.052 142 K CA 1.092 57.389 56.287 0.017 0.000 0.945 142 K CB -0.073 32.421 32.500 -0.009 0.000 0.722 142 K HN 0.406 nan 8.250 nan 0.000 0.443 143 E N 0.200 120.347 120.200 -0.089 0.000 2.160 143 E HA -0.158 3.179 4.350 -1.688 0.000 0.195 143 E C 0.626 176.919 176.600 -0.513 0.000 0.991 143 E CA 1.234 57.447 56.400 -0.313 0.000 0.810 143 E CB 0.078 29.535 29.700 -0.405 0.000 0.742 143 E HN 0.223 nan 8.360 nan 0.000 0.466 144 F N -0.958 118.999 119.950 0.011 0.000 2.654 144 F HA 0.382 4.192 4.527 -1.194 0.000 0.303 144 F C 1.215 177.032 175.800 0.028 0.000 1.099 144 F CA 0.169 58.174 58.000 0.007 0.000 1.270 144 F CB 1.141 40.129 39.000 -0.021 0.000 1.024 144 F HN 0.097 nan 8.300 nan 0.000 0.548 145 G N 1.291 110.171 108.800 0.133 0.000 2.249 145 G HA2 -0.270 2.677 3.960 -1.688 0.000 0.273 145 G HA3 -0.270 2.677 3.960 -1.688 0.000 0.273 145 G C 0.082 175.058 174.900 0.126 0.000 1.036 145 G CA 0.101 45.260 45.100 0.100 0.000 0.824 145 G HN 0.164 nan 8.290 nan 0.000 0.504 146 V N 0.751 120.772 119.914 0.179 0.000 2.572 146 V HA 0.490 3.597 4.120 -1.688 0.000 0.291 146 V C 1.388 177.556 176.094 0.123 0.000 1.039 146 V CA -0.017 62.400 62.300 0.196 0.000 1.055 146 V CB 0.990 33.029 31.823 0.360 0.000 0.969 146 V HN 1.276 nan 8.190 nan 0.000 0.482 147 A N 3.767 126.640 122.820 0.088 0.000 2.565 147 A HA 0.177 3.484 4.320 -1.688 0.000 0.237 147 A C 1.458 179.055 177.584 0.022 0.000 1.053 147 A CA 0.723 52.790 52.037 0.049 0.000 0.755 147 A CB 0.094 19.119 19.000 0.043 0.000 0.980 147 A HN 1.155 nan 8.150 nan 0.000 0.506 148 T N 0.324 114.870 114.554 -0.014 0.000 3.194 148 T HA -0.052 3.285 4.350 -1.688 0.000 0.251 148 T C 0.905 175.529 174.700 -0.126 0.000 1.132 148 T CA 0.755 62.794 62.100 -0.102 0.000 1.028 148 T CB -0.747 68.055 68.868 -0.109 0.000 0.976 148 T HN 0.792 nan 8.240 nan 0.000 0.535 149 N N 0.592 119.294 118.700 0.003 0.000 2.362 149 N HA 0.067 3.795 4.740 -1.688 0.000 0.204 149 N C -0.604 175.029 175.510 0.205 0.000 1.166 149 N CA -0.205 52.922 53.050 0.127 0.000 0.831 149 N CB -0.074 38.477 38.487 0.107 0.000 1.008 149 N HN 0.176 nan 8.380 nan 0.000 0.472 150 T N 1.045 115.648 114.554 0.081 0.000 2.890 150 T HA 0.380 3.718 4.350 -1.688 0.000 0.295 150 T C -1.213 173.476 174.700 -0.019 0.000 0.993 150 T CA -0.473 61.676 62.100 0.082 0.000 0.979 150 T CB 0.348 69.192 68.868 -0.040 0.000 0.967 150 T HN 0.042 nan 8.240 nan 0.000 0.441 151 F N 2.842 122.686 119.950 -0.176 0.000 2.420 151 F HA 0.606 4.120 4.527 -1.689 0.000 0.342 151 F C -0.046 175.630 175.800 -0.207 0.000 1.113 151 F CA -1.105 56.834 58.000 -0.100 0.000 1.059 151 F CB 1.033 40.015 39.000 -0.030 0.000 1.128 151 F HN 0.437 nan 8.300 nan 0.000 0.475 152 F N 3.068 123.136 119.950 0.197 0.000 2.404 152 F HA 0.457 4.017 4.527 -1.612 0.000 0.339 152 F C -0.005 175.900 175.800 0.175 0.000 1.105 152 F CA -0.792 57.312 58.000 0.174 0.000 1.087 152 F CB 1.199 40.283 39.000 0.140 0.000 1.143 152 F HN 0.143 nan 8.300 nan 0.000 0.491 153 K N 4.274 124.891 120.400 0.361 0.000 2.535 153 K HA 0.402 3.709 4.320 -1.688 0.000 0.253 153 K C -2.862 173.908 176.600 0.283 0.000 0.953 153 K CA -2.160 54.293 56.287 0.278 0.000 0.863 153 K CB 1.731 34.370 32.500 0.231 0.000 1.111 153 K HN 0.199 nan 8.250 nan 0.000 0.431 154 P HA 0.240 nan 4.420 nan 0.000 0.274 154 P C -2.000 175.399 177.300 0.165 0.000 1.237 154 P CA -1.452 61.737 63.100 0.149 0.000 0.793 154 P CB 0.374 32.123 31.700 0.082 0.000 0.977 155 P HA 0.003 nan 4.420 nan 0.000 0.223 155 P C -0.328 176.999 177.300 0.045 0.000 1.151 155 P CA 1.000 64.186 63.100 0.142 0.000 0.787 155 P CB 0.184 31.946 31.700 0.104 0.000 0.788 156 C N -1.007 118.289 119.300 -0.006 0.000 2.889 156 C HA 0.654 4.102 4.460 -1.688 0.000 0.307 156 C C -0.125 174.771 174.990 -0.156 0.000 1.251 156 C CA -0.722 58.240 59.018 -0.093 0.000 1.593 156 C CB 2.083 29.774 27.740 -0.081 0.000 2.104 156 C HN 0.027 nan 8.230 nan 0.000 0.476 157 V N -0.317 119.427 119.914 -0.284 0.000 2.864 157 V HA 0.792 3.899 4.120 -1.688 0.000 0.314 157 V C -0.183 175.740 176.094 -0.284 0.000 1.073 157 V CA -0.346 61.749 62.300 -0.341 0.000 0.956 157 V CB 1.713 33.130 31.823 -0.677 0.000 1.023 157 V HN 0.829 nan 8.190 nan 0.000 0.435 158 S N 2.106 117.680 115.700 -0.209 0.000 2.439 158 S HA 0.721 4.179 4.470 -1.688 0.000 0.282 158 S C -0.345 174.155 174.600 -0.167 0.000 1.170 158 S CA -0.013 58.080 58.200 -0.179 0.000 1.054 158 S CB 0.141 63.263 63.200 -0.130 0.000 0.956 158 S HN 1.828 nan 8.310 nan 0.000 0.490 159 V N 3.463 123.265 119.914 -0.186 0.000 3.160 159 V HA 0.681 3.788 4.120 -1.688 0.000 0.310 159 V C -1.720 174.282 176.094 -0.153 0.000 1.181 159 V CA -1.162 61.075 62.300 -0.105 0.000 1.047 159 V CB 1.035 32.794 31.823 -0.107 0.000 1.068 159 V HN 0.694 nan 8.190 nan 0.000 0.441 160 Y N 1.504 121.732 120.300 -0.119 0.000 2.320 160 Y HA 0.810 4.344 4.550 -1.694 0.000 0.334 160 Y C 0.596 176.387 175.900 -0.182 0.000 1.055 160 Y CA -0.295 57.742 58.100 -0.105 0.000 1.143 160 Y CB 1.303 39.730 38.460 -0.055 0.000 1.193 160 Y HN 0.489 nan 8.280 nan 0.000 0.477 161 R N 1.559 122.032 120.500 -0.045 0.000 2.744 161 R HA 0.407 3.734 4.340 -1.688 0.000 0.279 161 R C -1.231 175.147 176.300 0.130 0.000 0.977 161 R CA -0.988 55.050 56.100 -0.103 0.000 0.906 161 R CB 1.528 31.720 30.300 -0.180 0.000 1.197 161 R HN 0.678 nan 8.270 nan 0.000 0.463 162 c N 1.650 120.465 118.600 0.357 0.000 2.633 162 c HA 0.517 4.074 4.570 -1.688 0.000 0.415 162 c C 1.165 175.321 174.090 0.112 0.000 1.393 162 c CA 0.343 56.795 56.329 0.204 0.000 1.700 162 c CB -0.632 41.969 42.510 0.152 0.000 2.541 162 c HN 0.825 nan 8.230 nan 0.000 0.603 163 G N 1.432 110.276 108.800 0.073 0.000 2.660 163 G HA2 0.808 3.755 3.960 -1.688 0.000 0.290 163 G HA3 0.808 3.755 3.960 -1.688 0.000 0.290 163 G C -0.628 174.295 174.900 0.039 0.000 1.432 163 G CA 0.384 45.510 45.100 0.043 0.000 0.807 163 G HN 1.530 nan 8.290 nan 0.000 0.485 164 G N -2.020 106.796 108.800 0.028 0.000 2.331 164 G HA2 0.397 3.344 3.960 -1.688 0.000 0.402 164 G HA3 0.397 3.344 3.960 -1.688 0.000 0.402 164 G C -0.870 174.048 174.900 0.031 0.000 1.275 164 G CA -0.051 45.067 45.100 0.031 0.000 1.003 164 G HN 1.552 nan 8.290 nan 0.000 0.500 165 C N -0.114 119.210 119.300 0.040 0.000 2.379 165 C HA 0.723 4.170 4.460 -1.688 0.000 0.323 165 C C 1.002 176.033 174.990 0.068 0.000 1.262 165 C CA -0.521 58.522 59.018 0.042 0.000 1.581 165 C CB 0.075 27.829 27.740 0.024 0.000 2.221 165 C HN 0.895 nan 8.230 nan 0.000 0.497 166 c N 2.499 121.133 118.600 0.057 0.000 2.422 166 c HA 0.276 3.833 4.570 -1.688 0.000 0.364 166 c C 1.577 175.718 174.090 0.085 0.000 1.251 166 c CA -0.410 55.959 56.329 0.066 0.000 2.441 166 c CB 0.427 42.963 42.510 0.042 0.000 2.393 166 c HN 0.878 nan 8.230 nan 0.000 0.606 167 N N 0.101 118.860 118.700 0.098 0.000 2.299 167 N HA 0.048 3.775 4.740 -1.688 0.000 0.187 167 N C 0.030 175.590 175.510 0.083 0.000 1.099 167 N CA 0.308 53.435 53.050 0.128 0.000 0.867 167 N CB 0.291 38.877 38.487 0.166 0.000 0.974 167 N HN 0.510 nan 8.380 nan 0.000 0.477 168 S N 0.254 115.987 115.700 0.055 0.000 2.648 168 S HA 0.350 3.807 4.470 -1.688 0.000 0.305 168 S C -0.068 174.551 174.600 0.030 0.000 1.094 168 S CA -0.764 57.459 58.200 0.038 0.000 0.983 168 S CB 2.226 65.443 63.200 0.027 0.000 1.101 168 S HN 0.055 nan 8.310 nan 0.000 0.514 169 E N 0.077 120.291 120.200 0.023 0.000 2.318 169 E HA 0.484 3.821 4.350 -1.688 0.000 0.265 169 E C 0.833 177.441 176.600 0.014 0.000 1.069 169 E CA -0.342 56.068 56.400 0.017 0.000 0.893 169 E CB 0.468 30.176 29.700 0.014 0.000 1.076 169 E HN 0.938 nan 8.360 nan 0.000 0.414 170 G N 0.845 109.652 108.800 0.011 0.000 2.166 170 G HA2 -0.271 2.676 3.960 -1.688 0.000 0.260 170 G HA3 -0.271 2.676 3.960 -1.688 0.000 0.260 170 G C -0.271 174.634 174.900 0.008 0.000 0.986 170 G CA 0.207 45.312 45.100 0.008 0.000 0.683 170 G HN 0.238 nan 8.290 nan 0.000 0.527 171 L N 0.316 121.546 121.223 0.012 0.000 2.319 171 L HA 0.674 4.001 4.340 -1.688 0.000 0.281 171 L C -0.048 176.830 176.870 0.013 0.000 1.005 171 L CA -0.726 54.121 54.840 0.012 0.000 0.828 171 L CB 1.833 43.902 42.059 0.016 0.000 1.227 171 L HN 0.339 nan 8.230 nan 0.000 0.415 172 Q N 3.056 122.861 119.800 0.009 0.000 2.337 172 Q HA 0.318 3.646 4.340 -1.688 0.000 0.266 172 Q C -0.994 175.011 176.000 0.008 0.000 1.023 172 Q CA -0.647 55.162 55.803 0.010 0.000 0.829 172 Q CB 1.935 30.677 28.738 0.006 0.000 1.306 172 Q HN 0.753 nan 8.270 nan 0.000 0.449 173 c N 6.475 125.083 118.600 0.014 0.000 2.663 173 c HA 0.345 3.902 4.570 -1.688 0.000 0.398 173 c C -0.249 173.844 174.090 0.004 0.000 1.356 173 c CA 0.008 56.345 56.329 0.014 0.000 1.629 173 c CB -1.553 40.973 42.510 0.027 0.000 2.402 173 c HN 0.779 nan 8.230 nan 0.000 0.598 174 M N 6.354 125.943 119.600 -0.018 0.000 2.690 174 M HA 0.408 3.875 4.480 -1.688 0.000 0.302 174 M C -0.308 175.925 176.300 -0.111 0.000 1.234 174 M CA -0.513 54.754 55.300 -0.056 0.000 0.853 174 M CB 1.624 34.193 32.600 -0.052 0.000 1.748 174 M HN 0.725 nan 8.290 nan 0.000 0.469 175 N N 0.380 118.931 118.700 -0.249 0.000 2.514 175 N HA 0.138 3.866 4.740 -1.688 0.000 0.277 175 N C 0.115 175.507 175.510 -0.196 0.000 1.126 175 N CA -0.101 52.746 53.050 -0.338 0.000 0.978 175 N CB 1.122 39.069 38.487 -0.900 0.000 1.106 175 N HN 0.780 nan 8.380 nan 0.000 0.461 176 T N -2.782 111.696 114.554 -0.126 0.000 3.010 176 T HA 0.162 3.500 4.350 -1.688 0.000 0.257 176 T C 0.344 175.010 174.700 -0.057 0.000 1.020 176 T CA -0.076 61.980 62.100 -0.074 0.000 0.938 176 T CB -0.277 68.563 68.868 -0.047 0.000 1.049 176 T HN 0.723 nan 8.240 nan 0.000 0.522 177 S N 0.264 115.923 115.700 -0.068 0.000 2.535 177 S HA 0.605 4.062 4.470 -1.688 0.000 0.272 177 S C -1.286 173.290 174.600 -0.040 0.000 1.149 177 S CA -0.691 57.487 58.200 -0.036 0.000 0.888 177 S CB 1.875 65.064 63.200 -0.018 0.000 1.110 177 S HN 0.153 nan 8.310 nan 0.000 0.463 178 T N 1.938 116.478 114.554 -0.023 0.000 2.881 178 T HA 0.670 4.007 4.350 -1.688 0.000 0.290 178 T C -0.297 174.350 174.700 -0.088 0.000 1.000 178 T CA -0.618 61.441 62.100 -0.069 0.000 0.978 178 T CB 1.709 70.493 68.868 -0.141 0.000 0.997 178 T HN 0.789 nan 8.240 nan 0.000 0.443 179 S N 1.528 117.159 115.700 -0.115 0.000 2.693 179 S HA 0.718 4.176 4.470 -1.688 0.000 0.276 179 S C -1.439 173.027 174.600 -0.224 0.000 1.192 179 S CA -0.497 57.672 58.200 -0.052 0.000 0.994 179 S CB 0.426 63.621 63.200 -0.008 0.000 1.012 179 S HN 0.551 nan 8.310 nan 0.000 0.550 180 Y N 1.173 121.512 120.300 0.066 0.000 2.391 180 Y HA 0.521 4.037 4.550 -1.724 0.000 0.341 180 Y C -0.393 175.553 175.900 0.076 0.000 0.965 180 Y CA -0.725 57.421 58.100 0.078 0.000 1.067 180 Y CB 1.510 40.006 38.460 0.059 0.000 1.199 180 Y HN 0.438 nan 8.280 nan 0.000 0.450 181 L N 2.753 124.116 121.223 0.233 0.000 2.296 181 L HA 0.451 3.778 4.340 -1.688 0.000 0.286 181 L C -0.007 176.985 176.870 0.203 0.000 1.023 181 L CA -0.655 54.297 54.840 0.186 0.000 0.812 181 L CB 1.638 43.796 42.059 0.164 0.000 1.223 181 L HN 0.568 nan 8.230 nan 0.000 0.421 182 S N 3.202 118.982 115.700 0.134 0.000 2.505 182 S HA 0.346 3.803 4.470 -1.688 0.000 0.276 182 S C -0.297 174.377 174.600 0.125 0.000 1.274 182 S CA -0.304 57.956 58.200 0.101 0.000 1.053 182 S CB 0.344 63.574 63.200 0.051 0.000 0.919 182 S HN 0.427 nan 8.310 nan 0.000 0.490 183 K N 1.904 122.404 120.400 0.166 0.000 2.426 183 K HA 0.491 3.798 4.320 -1.688 0.000 0.251 183 K C -1.009 175.654 176.600 0.105 0.000 0.941 183 K CA -0.744 55.637 56.287 0.157 0.000 0.808 183 K CB 2.139 34.783 32.500 0.239 0.000 1.265 183 K HN 0.360 nan 8.250 nan 0.000 0.432 184 T N 2.928 117.502 114.554 0.034 0.000 2.792 184 T HA 0.551 3.889 4.350 -1.688 0.000 0.280 184 T C -0.844 173.803 174.700 -0.088 0.000 0.990 184 T CA -0.670 61.407 62.100 -0.039 0.000 0.960 184 T CB 0.512 69.326 68.868 -0.091 0.000 0.939 184 T HN 0.398 nan 8.240 nan 0.000 0.439 185 L N 0.405 121.569 121.223 -0.098 0.000 2.309 185 L HA 0.851 4.178 4.340 -1.688 0.000 0.240 185 L C -1.166 175.565 176.870 -0.233 0.000 1.136 185 L CA -1.217 53.543 54.840 -0.132 0.000 0.985 185 L CB 0.383 42.497 42.059 0.092 0.000 1.572 185 L HN 0.357 nan 8.230 nan 0.000 0.426 186 F N -0.364 119.681 119.950 0.158 0.000 2.492 186 F HA 0.668 4.189 4.527 -1.675 0.000 0.327 186 F C 0.049 175.917 175.800 0.112 0.000 1.079 186 F CA -0.411 57.656 58.000 0.112 0.000 0.967 186 F CB 1.776 40.818 39.000 0.070 0.000 1.169 186 F HN 0.618 nan 8.300 nan 0.000 0.472 187 E N 3.861 124.200 120.200 0.231 0.000 2.216 187 E HA 0.498 3.836 4.350 -1.688 0.000 0.260 187 E C -1.564 175.025 176.600 -0.018 0.000 0.880 187 E CA -0.406 55.974 56.400 -0.034 0.000 0.765 187 E CB 1.100 30.700 29.700 -0.168 0.000 1.174 187 E HN 0.610 nan 8.360 nan 0.000 0.417 188 I N 3.045 123.596 120.570 -0.032 0.000 2.428 188 I HA 0.265 3.422 4.170 -1.688 0.000 0.296 188 I C -0.092 176.010 176.117 -0.025 0.000 0.985 188 I CA -0.655 60.623 61.300 -0.036 0.000 1.260 188 I CB 2.060 40.018 38.000 -0.070 0.000 1.389 188 I HN 0.472 nan 8.210 nan 0.000 0.484 189 T N 5.259 119.793 114.554 -0.033 0.000 2.833 189 T HA 0.373 3.711 4.350 -1.688 0.000 0.297 189 T C -0.344 174.353 174.700 -0.005 0.000 1.015 189 T CA -0.356 61.750 62.100 0.009 0.000 0.963 189 T CB 1.148 70.013 68.868 -0.006 0.000 0.955 189 T HN 0.165 nan 8.240 nan 0.000 0.449 190 V N 6.751 126.687 119.914 0.036 0.000 2.439 190 V HA 0.369 3.476 4.120 -1.688 0.000 0.282 190 V C -2.091 174.031 176.094 0.047 0.000 1.039 190 V CA -2.190 60.096 62.300 -0.024 0.000 0.913 190 V CB 1.315 33.046 31.823 -0.154 0.000 0.983 190 V HN 0.654 nan 8.190 nan 0.000 0.460 191 P HA 0.152 nan 4.420 nan 0.000 0.271 191 P C -0.329 176.946 177.300 -0.041 0.000 1.233 191 P CA -0.565 62.521 63.100 -0.024 0.000 0.764 191 P CB 0.279 31.974 31.700 -0.010 0.000 0.825 192 L N 3.070 124.250 121.223 -0.072 0.000 2.951 192 L HA -0.167 3.160 4.340 -1.688 0.000 0.293 192 L C 1.296 178.138 176.870 -0.047 0.000 1.040 192 L CA 1.332 56.128 54.840 -0.073 0.000 1.005 192 L CB -1.093 40.917 42.059 -0.082 0.000 1.470 192 L HN 0.411 nan 8.230 nan 0.000 0.446 193 S N 1.597 117.274 115.700 -0.039 0.000 2.499 193 S HA 0.224 3.681 4.470 -1.688 0.000 0.225 193 S C 0.326 174.909 174.600 -0.028 0.000 1.050 193 S CA -0.021 58.163 58.200 -0.027 0.000 0.928 193 S CB 0.438 63.627 63.200 -0.018 0.000 0.803 193 S HN 0.733 nan 8.310 nan 0.000 0.506 194 Q N -0.861 118.919 119.800 -0.034 0.000 2.707 194 Q HA 0.561 3.888 4.340 -1.688 0.000 0.307 194 Q C -0.124 175.849 176.000 -0.045 0.000 0.934 194 Q CA -0.897 54.887 55.803 -0.032 0.000 0.753 194 Q CB 0.796 29.522 28.738 -0.019 0.000 1.478 194 Q HN 0.263 nan 8.270 nan 0.000 0.458 195 G N 0.415 109.188 108.800 -0.046 0.000 2.553 195 G HA2 0.458 3.405 3.960 -1.688 0.000 0.278 195 G HA3 0.458 3.405 3.960 -1.688 0.000 0.278 195 G C -2.443 172.424 174.900 -0.054 0.000 1.349 195 G CA -0.915 44.146 45.100 -0.065 0.000 1.037 195 G HN 0.283 nan 8.290 nan 0.000 0.508 196 P HA 0.249 nan 4.420 nan 0.000 0.276 196 P C -0.711 176.636 177.300 0.080 0.000 1.243 196 P CA -0.013 63.066 63.100 -0.034 0.000 0.768 196 P CB 0.728 32.315 31.700 -0.188 0.000 0.856 197 K N 3.729 124.242 120.400 0.187 0.000 2.203 197 K HA 0.625 3.932 4.320 -1.688 0.000 0.251 197 K C -2.899 173.898 176.600 0.329 0.000 0.944 197 K CA -2.619 53.811 56.287 0.238 0.000 0.829 197 K CB 0.831 33.396 32.500 0.108 0.000 1.125 197 K HN 0.135 nan 8.250 nan 0.000 0.430 198 P HA 0.034 nan 4.420 nan 0.000 0.276 198 P C -0.789 176.502 177.300 -0.015 0.000 1.235 198 P CA -0.557 62.513 63.100 -0.050 0.000 0.772 198 P CB 0.938 32.590 31.700 -0.081 0.000 0.871 199 V N 0.462 120.358 119.914 -0.030 0.000 2.735 199 V HA 0.660 3.767 4.120 -1.688 0.000 0.310 199 V C -0.354 175.733 176.094 -0.011 0.000 1.061 199 V CA -0.529 61.779 62.300 0.014 0.000 0.913 199 V CB 1.922 33.803 31.823 0.096 0.000 1.005 199 V HN 0.317 nan 8.190 nan 0.000 0.428 200 T N 6.004 120.540 114.554 -0.030 0.000 2.767 200 T HA 0.759 4.097 4.350 -1.688 0.000 0.284 200 T C -0.301 174.343 174.700 -0.094 0.000 0.973 200 T CA -0.038 62.036 62.100 -0.042 0.000 0.996 200 T CB 0.606 69.450 68.868 -0.040 0.000 0.927 200 T HN 0.644 nan 8.240 nan 0.000 0.456 201 I N 1.695 122.193 120.570 -0.119 0.000 2.647 201 I HA 0.384 3.541 4.170 -1.688 0.000 0.295 201 I C -0.130 175.772 176.117 -0.359 0.000 1.078 201 I CA -0.929 60.161 61.300 -0.350 0.000 1.048 201 I CB 2.468 40.132 38.000 -0.560 0.000 1.239 201 I HN 0.456 nan 8.210 nan 0.000 0.421 202 S N 4.494 119.949 115.700 -0.409 0.000 2.442 202 S HA 0.645 4.102 4.470 -1.688 0.000 0.297 202 S C -0.791 173.702 174.600 -0.178 0.000 1.131 202 S CA -0.411 57.693 58.200 -0.160 0.000 1.092 202 S CB 0.499 63.680 63.200 -0.032 0.000 0.998 202 S HN 0.250 nan 8.310 nan 0.000 0.478 203 F N 1.492 121.589 119.950 0.245 0.000 2.480 203 F HA 0.618 4.819 4.527 -0.543 0.000 0.329 203 F C 0.647 176.527 175.800 0.133 0.000 1.091 203 F CA -1.081 57.057 58.000 0.230 0.000 0.972 203 F CB 1.051 40.119 39.000 0.114 0.000 1.150 203 F HN 0.586 nan 8.300 nan 0.000 0.467 204 A N 2.174 125.110 122.820 0.193 0.000 2.488 204 A HA 0.247 3.555 4.320 -1.688 0.000 0.249 204 A C -0.250 177.228 177.584 -0.177 0.000 1.083 204 A CA -0.130 51.775 52.037 -0.219 0.000 0.768 204 A CB -0.184 18.735 19.000 -0.135 0.000 1.017 204 A HN 0.780 nan 8.150 nan 0.000 0.496 205 N N 1.413 119.985 118.700 -0.213 0.000 2.696 205 N HA 0.229 3.956 4.740 -1.688 0.000 0.246 205 N C -0.775 174.724 175.510 -0.019 0.000 1.057 205 N CA -0.327 52.668 53.050 -0.091 0.000 0.867 205 N CB 0.134 38.609 38.487 -0.019 0.000 1.141 205 N HN 0.764 nan 8.380 nan 0.000 0.517 206 H N 0.674 119.712 119.070 -0.054 0.000 3.034 206 H HA 0.021 3.566 4.556 -1.685 0.000 0.324 206 H C 0.849 176.153 175.328 -0.041 0.000 1.015 206 H CA 0.409 56.428 56.048 -0.049 0.000 1.429 206 H CB 0.904 30.657 29.762 -0.014 0.000 1.429 206 H HN 0.619 nan 8.280 nan 0.000 0.585 207 T N -1.077 113.514 114.554 0.061 0.000 3.003 207 T HA 0.127 3.464 4.350 -1.688 0.000 0.261 207 T C 0.311 175.004 174.700 -0.012 0.000 1.003 207 T CA 0.017 62.111 62.100 -0.009 0.000 0.917 207 T CB 0.444 69.292 68.868 -0.032 0.000 1.084 207 T HN 0.522 nan 8.240 nan 0.000 0.522 208 S N -0.141 115.558 115.700 -0.002 0.000 2.537 208 S HA 0.689 4.146 4.470 -1.688 0.000 0.271 208 S C -0.993 173.594 174.600 -0.021 0.000 1.148 208 S CA -0.996 57.198 58.200 -0.011 0.000 0.868 208 S CB 1.082 64.270 63.200 -0.020 0.000 1.115 208 S HN 0.435 nan 8.310 nan 0.000 0.461 209 c N 1.478 120.072 118.600 -0.010 0.000 2.994 209 c HA 0.946 4.504 4.570 -1.688 0.000 0.304 209 c C -0.303 173.780 174.090 -0.012 0.000 1.273 209 c CA -0.797 55.522 56.329 -0.017 0.000 1.537 209 c CB 1.772 44.289 42.510 0.011 0.000 2.001 209 c HN 1.128 nan 8.230 nan 0.000 0.471 210 R N 0.279 120.769 120.500 -0.017 0.000 2.626 210 R HA 0.517 3.844 4.340 -1.688 0.000 0.274 210 R C -1.570 174.727 176.300 -0.006 0.000 1.031 210 R CA -0.320 55.775 56.100 -0.009 0.000 0.898 210 R CB 1.266 31.557 30.300 -0.015 0.000 1.222 210 R HN 0.913 nan 8.270 nan 0.000 0.455 211 c N 5.241 123.843 118.600 0.003 0.000 2.663 211 c HA 0.300 3.857 4.570 -1.688 0.000 0.398 211 c C 0.217 174.308 174.090 0.001 0.000 1.356 211 c CA 0.067 56.400 56.329 0.007 0.000 1.629 211 c CB -1.221 41.299 42.510 0.016 0.000 2.402 211 c HN 0.606 nan 8.230 nan 0.000 0.598 212 M N 2.974 122.573 119.600 -0.002 0.000 2.644 212 M HA 0.399 3.866 4.480 -1.688 0.000 0.304 212 M C 0.341 176.640 176.300 -0.002 0.000 1.215 212 M CA -0.137 55.160 55.300 -0.005 0.000 0.871 212 M CB 2.085 34.679 32.600 -0.011 0.000 1.740 212 M HN 0.635 nan 8.290 nan 0.000 0.464 213 S N 0.715 116.414 115.700 -0.002 0.000 2.686 213 S HA 0.808 4.265 4.470 -1.688 0.000 0.270 213 S C -0.514 174.085 174.600 -0.001 0.000 1.194 213 S CA -0.598 57.602 58.200 0.000 0.000 0.990 213 S CB 1.769 64.970 63.200 0.001 0.000 1.029 213 S HN 0.640 nan 8.310 nan 0.000 0.560 214 K N 0.000 120.400 120.400 0.000 0.000 2.780 214 K HA 0.000 3.307 4.320 -1.688 0.000 0.191 214 K CA 0.000 56.287 56.287 0.000 0.000 0.838 214 K CB 0.000 32.500 32.500 0.000 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543