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 3irq_1_B DATA FIRST_RESID 137 DATA SEQUENCE SHMEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK IA 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 137 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.624 174.600 0.041 0.000 1.055 137 S CA 0.000 58.219 58.200 0.032 0.000 1.107 137 S CB 0.000 63.221 63.200 0.035 0.000 0.593 138 H N 1.150 120.213 119.070 -0.013 0.000 2.387 138 H HA 0.059 4.615 4.556 0.000 0.000 0.299 138 H C 1.950 177.266 175.328 -0.019 0.000 1.099 138 H CA 2.515 58.555 56.048 -0.013 0.000 1.315 138 H CB -0.144 29.610 29.762 -0.014 0.000 1.380 138 H HN 0.403 nan 8.280 nan 0.000 0.513 139 M N 0.514 120.079 119.600 -0.058 0.000 2.236 139 M HA -0.018 4.462 4.480 0.000 0.000 0.266 139 M C 1.913 178.140 176.300 -0.122 0.000 1.070 139 M CA 1.549 56.777 55.300 -0.119 0.000 1.137 139 M CB 0.008 32.602 32.600 -0.010 0.000 1.378 139 M HN 0.406 nan 8.290 nan 0.000 0.426 140 E N -0.416 119.740 120.200 -0.074 0.000 2.097 140 E HA -0.287 4.063 4.350 0.000 0.000 0.196 140 E C 2.042 178.604 176.600 -0.064 0.000 1.000 140 E CA 1.719 58.082 56.400 -0.062 0.000 0.804 140 E CB -0.322 29.358 29.700 -0.033 0.000 0.740 140 E HN 0.675 nan 8.360 nan 0.000 0.454 141 Q N 0.449 120.202 119.800 -0.079 0.000 2.050 141 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 141 Q C 2.287 178.244 176.000 -0.071 0.000 0.980 141 Q CA 1.146 56.908 55.803 -0.068 0.000 0.840 141 Q CB -0.128 28.564 28.738 -0.077 0.000 0.898 141 Q HN 0.211 nan 8.270 nan 0.000 0.424 142 R N 0.419 120.843 120.500 -0.126 0.000 2.094 142 R HA -0.163 4.177 4.340 0.000 0.000 0.239 142 R C 2.309 178.592 176.300 -0.029 0.000 1.137 142 R CA 1.606 57.649 56.100 -0.096 0.000 0.943 142 R CB -0.544 29.657 30.300 -0.164 0.000 0.850 142 R HN 0.294 nan 8.270 nan 0.000 0.433 143 I N 0.916 121.449 120.570 -0.061 0.000 2.226 143 I HA -0.274 3.896 4.170 0.000 0.000 0.245 143 I C 2.365 178.508 176.117 0.043 0.000 1.100 143 I CA 1.215 62.492 61.300 -0.039 0.000 1.374 143 I CB -0.347 37.589 38.000 -0.106 0.000 1.057 143 I HN 0.145 nan 8.210 nan 0.000 0.413 144 L N 1.168 122.400 121.223 0.015 0.000 1.976 144 L HA -0.248 4.092 4.340 0.000 0.000 0.209 144 L C 3.210 180.110 176.870 0.050 0.000 1.071 144 L CA 2.064 56.922 54.840 0.030 0.000 0.746 144 L CB -1.035 41.028 42.059 0.006 0.000 0.890 144 L HN 0.218 nan 8.230 nan 0.000 0.432 145 K N -0.128 120.296 120.400 0.040 0.000 2.160 145 K HA -0.272 4.048 4.320 0.000 0.000 0.206 145 K C 1.841 178.476 176.600 0.059 0.000 1.047 145 K CA 2.115 58.422 56.287 0.035 0.000 0.930 145 K CB -1.454 31.060 32.500 0.023 0.000 0.720 145 K HN 0.342 nan 8.250 nan 0.000 0.450 146 F N 0.538 120.466 119.950 -0.035 0.000 2.206 146 F HA 0.123 4.650 4.527 0.000 0.000 0.298 146 F C 1.910 177.700 175.800 -0.017 0.000 1.090 146 F CA 1.022 59.005 58.000 -0.029 0.000 1.323 146 F CB 0.148 39.125 39.000 -0.038 0.000 1.028 146 F HN 0.067 nan 8.300 nan 0.000 0.492 147 L N -0.108 121.221 121.223 0.177 0.000 2.395 147 L HA -0.074 4.266 4.340 0.000 0.000 0.218 147 L C 2.124 178.993 176.870 -0.001 0.000 1.130 147 L CA 0.431 55.328 54.840 0.095 0.000 0.826 147 L CB -0.501 41.636 42.059 0.129 0.000 0.941 147 L HN 0.112 nan 8.230 nan 0.000 0.451 148 E N 0.340 120.529 120.200 -0.018 0.000 2.051 148 E HA -0.145 4.206 4.350 0.000 0.000 0.189 148 E C 1.907 178.457 176.600 -0.084 0.000 0.979 148 E CA 0.854 57.232 56.400 -0.036 0.000 0.803 148 E CB 0.009 29.696 29.700 -0.021 0.000 0.761 148 E HN 0.522 nan 8.360 nan 0.000 0.451 149 E N 0.773 120.888 120.200 -0.141 0.000 2.150 149 E HA -0.155 4.196 4.350 0.000 0.000 0.193 149 E C 2.061 178.513 176.600 -0.247 0.000 0.985 149 E CA 0.276 56.557 56.400 -0.198 0.000 0.814 149 E CB -0.062 29.482 29.700 -0.261 0.000 0.752 149 E HN 0.011 nan 8.360 nan 0.000 0.466 150 L N -0.025 121.013 121.223 -0.308 0.000 1.921 150 L HA -0.045 4.295 4.340 0.000 0.000 0.219 150 L C 0.917 177.715 176.870 -0.119 0.000 1.081 150 L CA 2.446 57.141 54.840 -0.242 0.000 0.771 150 L CB -0.534 41.427 42.059 -0.163 0.000 0.888 150 L HN 0.129 nan 8.230 nan 0.000 0.433 151 G N -2.838 105.919 108.800 -0.071 0.000 2.340 151 G HA2 0.142 4.102 3.960 0.000 0.000 0.300 151 G HA3 0.142 4.102 3.960 0.000 0.000 0.300 151 G C -0.213 174.676 174.900 -0.018 0.000 1.488 151 G CA -0.026 45.049 45.100 -0.042 0.000 0.878 151 G HN 0.206 nan 8.290 nan 0.000 0.618 152 E N 0.033 120.224 120.200 -0.014 0.000 2.001 152 E HA -0.031 4.319 4.350 0.000 0.000 0.195 152 E C 2.114 178.714 176.600 0.001 0.000 1.002 152 E CA 1.123 57.520 56.400 -0.005 0.000 0.819 152 E CB -0.059 29.638 29.700 -0.006 0.000 0.769 152 E HN 0.604 nan 8.360 nan 0.000 0.454 153 G N 1.557 110.356 108.800 -0.002 0.000 3.414 153 G HA2 0.031 3.991 3.960 0.000 0.000 0.258 153 G HA3 0.031 3.991 3.960 0.000 0.000 0.258 153 G C -0.203 174.698 174.900 0.003 0.000 1.348 153 G CA -0.077 45.022 45.100 -0.001 0.000 1.319 153 G HN -0.024 nan 8.290 nan 0.000 0.555 154 K N -0.235 120.170 120.400 0.008 0.000 2.328 154 K HA 0.754 5.074 4.320 0.000 0.000 0.246 154 K C -0.856 175.768 176.600 0.039 0.000 0.955 154 K CA -0.742 55.555 56.287 0.017 0.000 0.817 154 K CB 2.620 35.124 32.500 0.006 0.000 1.208 154 K HN 0.095 nan 8.250 nan 0.000 0.432 155 A N 1.248 124.099 122.820 0.052 0.000 2.408 155 A HA 0.521 4.841 4.320 0.000 0.000 0.295 155 A C -0.845 176.806 177.584 0.112 0.000 1.040 155 A CA -0.530 51.556 52.037 0.082 0.000 0.707 155 A CB 1.931 20.955 19.000 0.041 0.000 1.235 155 A HN 0.559 nan 8.150 nan 0.000 0.418 156 T N 0.404 115.061 114.554 0.173 0.000 2.938 156 T HA 0.807 5.157 4.350 0.000 0.000 0.285 156 T C 0.377 175.216 174.700 0.232 0.000 1.028 156 T CA 0.407 62.618 62.100 0.185 0.000 1.005 156 T CB 1.246 70.248 68.868 0.223 0.000 1.157 156 T HN 1.323 nan 8.240 nan 0.000 0.550 157 T N -0.323 114.350 114.554 0.198 0.000 2.945 157 T HA 0.676 5.026 4.350 0.000 0.000 0.286 157 T C 1.490 176.290 174.700 0.165 0.000 1.025 157 T CA -0.222 62.026 62.100 0.247 0.000 1.039 157 T CB 1.203 70.195 68.868 0.208 0.000 1.068 157 T HN 0.633 nan 8.240 nan 0.000 0.497 158 A N 0.887 123.814 122.820 0.178 0.000 1.908 158 A HA -0.142 4.178 4.320 0.000 0.000 0.218 158 A C 2.137 179.741 177.584 0.033 0.000 1.181 158 A CA 2.360 54.405 52.037 0.013 0.000 0.627 158 A CB -1.669 17.355 19.000 0.039 0.000 0.818 158 A HN 1.143 nan 8.150 nan 0.000 0.445 159 H N -0.306 118.779 119.070 0.025 0.000 2.457 159 H HA -0.153 4.403 4.556 0.000 0.000 0.297 159 H C 1.672 176.992 175.328 -0.012 0.000 1.092 159 H CA 2.053 58.108 56.048 0.011 0.000 1.309 159 H CB -0.175 29.607 29.762 0.032 0.000 1.382 159 H HN 0.517 nan 8.280 nan 0.000 0.535 160 D N -0.429 119.885 120.400 -0.144 0.000 2.144 160 D HA -0.093 4.547 4.640 0.000 0.000 0.207 160 D C 2.348 178.504 176.300 -0.240 0.000 0.970 160 D CA 1.065 54.943 54.000 -0.203 0.000 0.853 160 D CB -0.239 40.537 40.800 -0.040 0.000 1.007 160 D HN 0.438 nan 8.370 nan 0.000 0.469 161 L N 0.313 121.394 121.223 -0.238 0.000 2.051 161 L HA -0.222 4.118 4.340 0.000 0.000 0.214 161 L C 2.601 179.292 176.870 -0.298 0.000 1.076 161 L CA 1.473 56.091 54.840 -0.370 0.000 0.758 161 L CB -0.741 41.126 42.059 -0.320 0.000 0.890 161 L HN 0.107 nan 8.230 nan 0.000 0.433 162 S N -0.037 115.535 115.700 -0.214 0.000 2.370 162 S HA -0.171 4.299 4.470 0.000 0.000 0.226 162 S C 1.970 176.468 174.600 -0.170 0.000 1.033 162 S CA 1.600 59.703 58.200 -0.163 0.000 1.011 162 S CB -0.441 62.694 63.200 -0.107 0.000 0.852 162 S HN 0.538 nan 8.310 nan 0.000 0.457 163 G N 1.528 110.198 108.800 -0.217 0.000 2.394 163 G HA2 -0.074 3.887 3.960 0.000 0.000 0.214 163 G HA3 -0.074 3.887 3.960 0.000 0.000 0.214 163 G C 1.600 176.411 174.900 -0.149 0.000 1.176 163 G CA 0.455 45.448 45.100 -0.179 0.000 0.786 163 G HN 0.408 nan 8.290 nan 0.000 0.533 164 K N 0.400 120.683 120.400 -0.194 0.000 2.057 164 K HA 0.077 4.398 4.320 0.000 0.000 0.207 164 K C 2.352 178.858 176.600 -0.157 0.000 1.049 164 K CA 0.693 56.876 56.287 -0.174 0.000 0.931 164 K CB -0.535 31.780 32.500 -0.308 0.000 0.714 164 K HN 0.340 nan 8.250 nan 0.000 0.440 165 L N -0.310 120.790 121.223 -0.205 0.000 2.529 165 L HA 0.122 4.463 4.340 0.000 0.000 0.223 165 L C 0.841 177.658 176.870 -0.089 0.000 1.113 165 L CA 0.345 55.096 54.840 -0.148 0.000 0.861 165 L CB -0.259 41.688 42.059 -0.187 0.000 1.012 165 L HN 0.347 nan 8.230 nan 0.000 0.461 166 G N 1.330 110.077 108.800 -0.088 0.000 2.272 166 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 166 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 166 G C 0.039 174.910 174.900 -0.047 0.000 1.067 166 G CA 0.385 45.450 45.100 -0.057 0.000 0.902 166 G HN 0.280 nan 8.290 nan 0.000 0.500 167 T N 1.013 115.529 114.554 -0.063 0.000 2.829 167 T HA 0.573 4.923 4.350 0.000 0.000 0.280 167 T C -2.447 172.226 174.700 -0.045 0.000 0.999 167 T CA -1.185 60.886 62.100 -0.048 0.000 0.983 167 T CB 2.545 71.378 68.868 -0.058 0.000 0.968 167 T HN 0.037 nan 8.240 nan 0.000 0.446 168 P HA 0.088 nan 4.420 nan 0.000 0.262 168 P C 0.801 178.091 177.300 -0.018 0.000 1.182 168 P CA -0.107 62.983 63.100 -0.016 0.000 0.761 168 P CB 0.650 32.344 31.700 -0.009 0.000 0.795 169 K N 4.221 124.619 120.400 -0.004 0.000 2.113 169 K HA -0.253 4.067 4.320 0.000 0.000 0.208 169 K C 1.795 178.398 176.600 0.005 0.000 1.047 169 K CA 1.589 57.878 56.287 0.005 0.000 0.928 169 K CB -0.079 32.451 32.500 0.050 0.000 0.716 169 K HN 0.266 nan 8.250 nan 0.000 0.446 170 K N 0.355 120.761 120.400 0.010 0.000 2.103 170 K HA -0.190 4.130 4.320 0.000 0.000 0.207 170 K C 1.668 178.268 176.600 -0.000 0.000 1.048 170 K CA 1.649 57.943 56.287 0.011 0.000 0.930 170 K CB 0.086 32.590 32.500 0.008 0.000 0.716 170 K HN 0.204 nan 8.250 nan 0.000 0.444 171 E N 0.804 120.996 120.200 -0.014 0.000 2.047 171 E HA -0.164 4.186 4.350 0.000 0.000 0.191 171 E C 2.153 178.724 176.600 -0.049 0.000 0.987 171 E CA 0.679 57.066 56.400 -0.022 0.000 0.799 171 E CB -0.194 29.494 29.700 -0.020 0.000 0.752 171 E HN 0.300 nan 8.360 nan 0.000 0.449 172 I N 2.330 122.856 120.570 -0.072 0.000 2.091 172 I HA -0.291 3.879 4.170 0.000 0.000 0.239 172 I C 2.011 178.024 176.117 -0.173 0.000 1.061 172 I CA 1.313 62.532 61.300 -0.135 0.000 1.317 172 I CB -1.390 36.522 38.000 -0.146 0.000 1.031 172 I HN 0.102 nan 8.210 nan 0.000 0.401 173 N N 0.635 119.278 118.700 -0.096 0.000 2.120 173 N HA -0.208 4.532 4.740 0.000 0.000 0.188 173 N C 1.969 177.524 175.510 0.075 0.000 1.024 173 N CA 1.093 54.134 53.050 -0.015 0.000 0.852 173 N CB -0.449 38.135 38.487 0.161 0.000 1.003 173 N HN 0.348 nan 8.380 nan 0.000 0.424 174 R N 0.827 121.350 120.500 0.038 0.000 2.113 174 R HA -0.126 4.215 4.340 0.000 0.000 0.244 174 R C 1.793 178.104 176.300 0.018 0.000 1.142 174 R CA 1.578 57.702 56.100 0.039 0.000 0.953 174 R CB -0.231 30.074 30.300 0.009 0.000 0.860 174 R HN 0.022 nan 8.270 nan 0.000 0.438 175 V N 1.156 121.040 119.914 -0.050 0.000 2.453 175 V HA -0.190 3.930 4.120 0.000 0.000 0.247 175 V C 2.427 178.427 176.094 -0.157 0.000 1.048 175 V CA 1.439 63.691 62.300 -0.080 0.000 1.049 175 V CB -0.384 31.381 31.823 -0.097 0.000 0.672 175 V HN 0.317 nan 8.190 nan 0.000 0.457 176 L N -1.143 119.880 121.223 -0.334 0.000 1.990 176 L HA -0.245 4.095 4.340 0.000 0.000 0.213 176 L C 2.545 179.102 176.870 -0.522 0.000 1.072 176 L CA 2.145 56.539 54.840 -0.743 0.000 0.755 176 L CB -0.695 40.432 42.059 -1.553 0.000 0.889 176 L HN 0.298 nan 8.230 nan 0.000 0.432 177 Y N -1.163 119.018 120.300 -0.198 0.000 2.352 177 Y HA -0.224 4.326 4.550 0.000 0.000 0.292 177 Y C 2.998 178.933 175.900 0.059 0.000 1.136 177 Y CA 1.457 59.611 58.100 0.091 0.000 1.227 177 Y CB -0.321 38.213 38.460 0.123 0.000 0.991 177 Y HN 0.156 nan 8.280 nan 0.000 0.545 178 S N 0.027 115.804 115.700 0.130 0.000 2.368 178 S HA -0.146 4.324 4.470 0.000 0.000 0.224 178 S C 1.967 176.601 174.600 0.056 0.000 1.029 178 S CA 1.059 59.307 58.200 0.080 0.000 0.988 178 S CB -0.455 62.769 63.200 0.040 0.000 0.838 178 S HN 0.455 nan 8.310 nan 0.000 0.462 179 L N 1.021 122.254 121.223 0.017 0.000 2.141 179 L HA -0.019 4.321 4.340 0.000 0.000 0.209 179 L C 2.820 179.732 176.870 0.069 0.000 1.094 179 L CA 1.060 55.912 54.840 0.020 0.000 0.763 179 L CB -0.572 41.474 42.059 -0.022 0.000 0.908 179 L HN 0.425 nan 8.230 nan 0.000 0.437 180 A N -0.622 122.269 122.820 0.119 0.000 2.066 180 A HA -0.122 4.198 4.320 0.000 0.000 0.218 180 A C 2.249 179.908 177.584 0.125 0.000 1.157 180 A CA 0.999 53.136 52.037 0.166 0.000 0.670 180 A CB -0.156 19.010 19.000 0.277 0.000 0.804 180 A HN 0.161 nan 8.150 nan 0.000 0.453 181 K N 0.480 120.949 120.400 0.115 0.000 2.097 181 K HA -0.058 4.263 4.320 0.000 0.000 0.205 181 K C 1.089 177.727 176.600 0.063 0.000 1.050 181 K CA 1.265 57.605 56.287 0.089 0.000 0.938 181 K CB -0.197 32.352 32.500 0.082 0.000 0.718 181 K HN 0.549 nan 8.250 nan 0.000 0.442 182 K N -0.128 120.305 120.400 0.056 0.000 2.437 182 K HA 0.120 4.440 4.320 0.000 0.000 0.198 182 K C 0.747 177.370 176.600 0.039 0.000 1.024 182 K CA 0.437 56.748 56.287 0.041 0.000 1.148 182 K CB 0.396 32.915 32.500 0.033 0.000 0.860 182 K HN 0.243 nan 8.250 nan 0.000 0.515 183 G N 2.328 111.157 108.800 0.048 0.000 2.166 183 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 183 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 183 G C 0.788 175.712 174.900 0.041 0.000 0.986 183 G CA 0.825 45.950 45.100 0.043 0.000 0.683 183 G HN 0.380 nan 8.290 nan 0.000 0.527 184 K N -1.058 119.369 120.400 0.045 0.000 2.186 184 K HA 0.337 4.657 4.320 0.000 0.000 0.202 184 K C 1.134 177.767 176.600 0.056 0.000 1.052 184 K CA 0.488 56.799 56.287 0.040 0.000 0.965 184 K CB 0.303 32.821 32.500 0.030 0.000 0.746 184 K HN 0.390 nan 8.250 nan 0.000 0.457 185 L N 0.933 122.205 121.223 0.082 0.000 2.342 185 L HA 0.337 4.677 4.340 0.000 0.000 0.271 185 L C -0.303 176.650 176.870 0.138 0.000 1.008 185 L CA -0.735 54.184 54.840 0.132 0.000 0.818 185 L CB 1.862 44.032 42.059 0.184 0.000 1.296 185 L HN 0.047 nan 8.230 nan 0.000 0.427 186 Q N 2.663 122.535 119.800 0.120 0.000 2.333 186 Q HA 0.445 4.785 4.340 0.000 0.000 0.267 186 Q C -0.968 174.980 176.000 -0.086 0.000 1.012 186 Q CA -0.878 54.941 55.803 0.026 0.000 0.824 186 Q CB 2.210 30.950 28.738 0.002 0.000 1.290 186 Q HN 0.560 nan 8.270 nan 0.000 0.449 187 K N 1.754 121.992 120.400 -0.270 0.000 2.235 187 K HA 0.476 4.796 4.320 0.000 0.000 0.266 187 K C -0.688 175.660 176.600 -0.420 0.000 0.980 187 K CA -0.242 55.639 56.287 -0.676 0.000 0.849 187 K CB 1.000 32.879 32.500 -1.036 0.000 1.098 187 K HN 0.843 nan 8.250 nan 0.000 0.445 188 E N 3.311 123.264 120.200 -0.411 0.000 2.187 188 E HA 0.483 4.833 4.350 0.000 0.000 0.268 188 E C -0.570 175.889 176.600 -0.235 0.000 0.896 188 E CA -1.232 55.022 56.400 -0.245 0.000 0.766 188 E CB 1.663 31.268 29.700 -0.158 0.000 1.142 188 E HN 0.643 nan 8.360 nan 0.000 0.408 189 A N 2.724 125.450 122.820 -0.157 0.000 2.552 189 A HA 0.477 4.797 4.320 0.000 0.000 0.241 189 A C 0.795 178.323 177.584 -0.094 0.000 1.103 189 A CA 0.857 52.825 52.037 -0.115 0.000 0.789 189 A CB -0.370 18.589 19.000 -0.069 0.000 1.050 189 A HN 1.178 nan 8.150 nan 0.000 0.515 190 G N -1.887 106.878 108.800 -0.060 0.000 2.317 190 G HA2 0.471 4.431 3.960 0.000 0.000 0.445 190 G HA3 0.471 4.431 3.960 0.000 0.000 0.445 190 G C -0.526 174.367 174.900 -0.012 0.000 1.486 190 G CA 0.080 45.160 45.100 -0.035 0.000 0.991 190 G HN 1.666 nan 8.290 nan 0.000 0.660 191 T N 2.068 116.624 114.554 0.002 0.000 2.977 191 T HA 0.694 5.044 4.350 0.000 0.000 0.346 191 T C -1.630 173.082 174.700 0.020 0.000 1.140 191 T CA -0.761 61.349 62.100 0.017 0.000 1.040 191 T CB 0.331 69.207 68.868 0.013 0.000 1.046 191 T HN 0.609 nan 8.240 nan 0.000 0.494 192 P HA 0.535 nan 4.420 nan 0.000 0.278 192 P C -2.847 174.482 177.300 0.049 0.000 1.266 192 P CA -1.824 61.317 63.100 0.069 0.000 0.807 192 P CB -0.129 31.636 31.700 0.109 0.000 1.094 193 P HA 0.177 nan 4.420 nan 0.000 0.272 193 P C -0.674 176.538 177.300 -0.146 0.000 1.223 193 P CA 0.133 63.170 63.100 -0.105 0.000 0.784 193 P CB 0.417 32.023 31.700 -0.156 0.000 0.923 194 L N 1.760 122.804 121.223 -0.299 0.000 2.334 194 L HA 0.543 4.883 4.340 0.000 0.000 0.272 194 L C -0.582 176.028 176.870 -0.434 0.000 1.020 194 L CA -0.478 54.250 54.840 -0.186 0.000 0.812 194 L CB 1.103 43.110 42.059 -0.086 0.000 1.264 194 L HN 0.390 nan 8.230 nan 0.000 0.439 195 W N 2.269 123.556 121.300 -0.022 0.000 2.785 195 W HA 0.611 5.271 4.660 -0.000 0.000 0.333 195 W C -0.504 176.010 176.519 -0.009 0.000 1.062 195 W CA -0.581 56.742 57.345 -0.037 0.000 1.233 195 W CB 1.706 31.131 29.460 -0.058 0.000 1.413 195 W HN 0.300 nan 8.180 nan 0.000 0.489 196 K N 1.590 122.110 120.400 0.200 0.000 2.495 196 K HA 0.626 4.947 4.320 0.000 0.000 0.268 196 K C -0.867 175.802 176.600 0.114 0.000 1.008 196 K CA -0.929 55.434 56.287 0.126 0.000 0.882 196 K CB 1.590 34.126 32.500 0.060 0.000 1.443 196 K HN 0.245 nan 8.250 nan 0.000 0.447 197 I N 1.941 122.558 120.570 0.078 0.000 2.634 197 I HA 0.097 4.267 4.170 0.000 0.000 0.284 197 I C 1.306 177.450 176.117 0.045 0.000 1.124 197 I CA 0.070 61.406 61.300 0.060 0.000 1.417 197 I CB 0.698 38.722 38.000 0.040 0.000 1.396 197 I HN 0.963 nan 8.210 nan 0.000 0.571 198 A N 0.000 122.846 122.820 0.043 0.000 0.000 198 A HA 0.000 4.320 4.320 0.000 0.000 0.000 198 A CA 0.000 52.055 52.037 0.030 0.000 0.000 198 A CB 0.000 19.018 19.000 0.029 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000