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 1tzy_1_C DATA FIRST_RESID 41 DATA SEQUENCE YRPGTVALRE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DLRFQSSAVM DATA SEQUENCE ALQEASEAYL VGLFEDTNLC AIHAKRVTIM PKDIQLARRI RGERA 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.201 41 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 41 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 41 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 42 R N 2.860 123.506 120.500 0.243 0.000 2.638 42 R HA 0.052 4.392 4.340 0.000 0.000 0.268 42 R C -1.972 174.370 176.300 0.070 0.000 1.006 42 R CA -0.526 55.636 56.100 0.104 0.000 1.088 42 R CB 0.408 30.739 30.300 0.052 0.000 0.950 42 R HN 0.282 nan 8.270 nan 0.000 0.419 43 P HA -0.112 nan 4.420 nan 0.000 0.218 43 P C 0.934 178.245 177.300 0.018 0.000 1.148 43 P CA 1.646 64.765 63.100 0.031 0.000 0.822 43 P CB 0.026 31.739 31.700 0.020 0.000 0.784 44 G N -0.654 108.152 108.800 0.009 0.000 2.459 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 44 G C 1.443 176.334 174.900 -0.015 0.000 1.183 44 G CA 1.616 46.713 45.100 -0.006 0.000 0.776 44 G HN 0.188 nan 8.290 nan 0.000 0.552 45 T N 0.855 115.395 114.554 -0.024 0.000 2.746 45 T HA -0.103 4.247 4.350 0.000 0.000 0.267 45 T C 2.503 177.197 174.700 -0.010 0.000 1.039 45 T CA 1.200 63.270 62.100 -0.051 0.000 1.142 45 T CB -0.286 68.504 68.868 -0.130 0.000 0.866 45 T HN 0.060 nan 8.240 nan 0.000 0.444 46 V N 1.641 121.572 119.914 0.028 0.000 2.343 46 V HA -0.148 3.972 4.120 0.000 0.000 0.247 46 V C 2.901 179.009 176.094 0.022 0.000 1.051 46 V CA 1.664 63.987 62.300 0.039 0.000 1.036 46 V CB -1.180 30.674 31.823 0.051 0.000 0.654 46 V HN 0.543 nan 8.190 nan 0.000 0.451 47 A N -0.383 122.445 122.820 0.014 0.000 1.898 47 A HA -0.125 4.195 4.320 0.000 0.000 0.216 47 A C 2.213 179.801 177.584 0.007 0.000 1.181 47 A CA 1.636 53.679 52.037 0.010 0.000 0.620 47 A CB -0.511 18.488 19.000 -0.002 0.000 0.819 47 A HN 0.484 nan 8.150 nan 0.000 0.442 48 L N -0.923 120.296 121.223 -0.006 0.000 2.046 48 L HA -0.170 4.170 4.340 0.000 0.000 0.208 48 L C 2.801 179.662 176.870 -0.014 0.000 1.077 48 L CA 1.740 56.572 54.840 -0.013 0.000 0.747 48 L CB -0.399 41.644 42.059 -0.027 0.000 0.896 48 L HN 0.498 nan 8.230 nan 0.000 0.432 49 R N 0.391 120.882 120.500 -0.016 0.000 2.115 49 R HA -0.172 4.168 4.340 0.000 0.000 0.230 49 R C 1.979 178.260 176.300 -0.031 0.000 1.111 49 R CA 1.373 57.458 56.100 -0.025 0.000 0.976 49 R CB -0.031 30.258 30.300 -0.018 0.000 0.870 49 R HN 0.406 nan 8.270 nan 0.000 0.445 50 E N 0.426 120.629 120.200 0.004 0.000 2.072 50 E HA -0.155 4.195 4.350 0.000 0.000 0.191 50 E C 2.032 178.684 176.600 0.085 0.000 0.985 50 E CA 1.449 57.877 56.400 0.047 0.000 0.801 50 E CB -0.066 29.717 29.700 0.139 0.000 0.750 50 E HN 0.379 nan 8.360 nan 0.000 0.452 51 I N 0.841 121.449 120.570 0.063 0.000 2.163 51 I HA -0.331 3.839 4.170 0.000 0.000 0.243 51 I C 2.531 178.665 176.117 0.028 0.000 1.085 51 I CA 1.298 62.633 61.300 0.059 0.000 1.347 51 I CB -0.276 37.737 38.000 0.022 0.000 1.044 51 I HN 0.053 nan 8.210 nan 0.000 0.408 52 R N 0.116 120.609 120.500 -0.012 0.000 2.081 52 R HA -0.190 4.150 4.340 0.000 0.000 0.235 52 R C 2.484 178.742 176.300 -0.070 0.000 1.131 52 R CA 1.406 57.486 56.100 -0.033 0.000 0.960 52 R CB -0.401 29.875 30.300 -0.039 0.000 0.856 52 R HN 0.350 nan 8.270 nan 0.000 0.436 53 R N -0.007 120.409 120.500 -0.141 0.000 2.073 53 R HA -0.167 4.173 4.340 0.000 0.000 0.234 53 R C 1.608 177.722 176.300 -0.310 0.000 1.134 53 R CA 1.637 57.570 56.100 -0.279 0.000 0.952 53 R CB -0.169 29.843 30.300 -0.480 0.000 0.850 53 R HN 0.222 nan 8.270 nan 0.000 0.433 54 Y N 0.719 121.008 120.300 -0.017 0.000 2.457 54 Y HA 0.028 4.578 4.550 0.000 0.000 0.292 54 Y C 2.201 178.092 175.900 -0.014 0.000 1.125 54 Y CA 0.730 58.820 58.100 -0.017 0.000 1.254 54 Y CB 0.027 38.472 38.460 -0.024 0.000 1.012 54 Y HN 0.173 nan 8.280 nan 0.000 0.555 55 Q N -0.139 119.716 119.800 0.090 0.000 2.297 55 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 55 Q C 1.618 177.633 176.000 0.025 0.000 0.962 55 Q CA 0.745 56.579 55.803 0.052 0.000 0.879 55 Q CB 0.108 28.866 28.738 0.033 0.000 0.947 55 Q HN 0.303 nan 8.270 nan 0.000 0.462 56 K N 0.202 120.602 120.400 0.001 0.000 2.314 56 K HA 0.089 4.409 4.320 0.000 0.000 0.198 56 K C 1.077 177.677 176.600 -0.001 0.000 1.045 56 K CA 0.153 56.433 56.287 -0.010 0.000 0.988 56 K CB 0.247 32.727 32.500 -0.034 0.000 0.783 56 K HN -0.058 nan 8.250 nan 0.000 0.484 57 S N 0.906 116.614 115.700 0.013 0.000 2.610 57 S HA 0.165 4.635 4.470 0.000 0.000 0.273 57 S C 0.979 175.609 174.600 0.049 0.000 1.274 57 S CA -0.256 57.962 58.200 0.031 0.000 1.023 57 S CB 1.056 64.294 63.200 0.062 0.000 0.962 57 S HN 0.383 nan 8.310 nan 0.000 0.523 58 T N 0.001 114.578 114.554 0.038 0.000 3.003 58 T HA 0.223 4.573 4.350 0.000 0.000 0.261 58 T C 0.470 175.187 174.700 0.029 0.000 1.003 58 T CA -0.314 61.805 62.100 0.032 0.000 0.917 58 T CB -0.348 68.531 68.868 0.019 0.000 1.084 58 T HN 0.797 nan 8.240 nan 0.000 0.522 59 E N 2.216 122.439 120.200 0.039 0.000 2.398 59 E HA 0.243 4.593 4.350 0.000 0.000 0.263 59 E C -0.386 176.225 176.600 0.017 0.000 1.046 59 E CA -0.614 55.803 56.400 0.028 0.000 0.908 59 E CB 0.599 30.324 29.700 0.041 0.000 0.963 59 E HN 0.368 nan 8.360 nan 0.000 0.431 60 L N 3.056 124.271 121.223 -0.013 0.000 2.485 60 L HA -0.070 4.270 4.340 0.000 0.000 0.275 60 L C 1.124 177.972 176.870 -0.038 0.000 1.207 60 L CA 0.058 54.870 54.840 -0.046 0.000 0.855 60 L CB 0.206 42.216 42.059 -0.082 0.000 1.114 60 L HN 0.694 nan 8.230 nan 0.000 0.485 61 L N 3.547 124.734 121.223 -0.061 0.000 2.638 61 L HA 0.294 4.634 4.340 0.000 0.000 0.232 61 L C 0.456 177.290 176.870 -0.060 0.000 1.099 61 L CA 0.005 54.802 54.840 -0.071 0.000 0.883 61 L CB 0.337 42.319 42.059 -0.129 0.000 1.136 61 L HN 0.484 nan 8.230 nan 0.000 0.492 62 I N 0.377 120.913 120.570 -0.057 0.000 2.440 62 I HA 0.175 4.345 4.170 0.000 0.000 0.294 62 I C 0.472 176.589 176.117 -0.001 0.000 0.995 62 I CA -0.563 60.729 61.300 -0.014 0.000 1.306 62 I CB 1.164 39.171 38.000 0.011 0.000 1.407 62 I HN 0.043 nan 8.210 nan 0.000 0.501 63 R N 4.762 125.282 120.500 0.034 0.000 2.538 63 R HA -0.000 4.340 4.340 0.000 0.000 0.282 63 R C 0.951 177.294 176.300 0.071 0.000 1.009 63 R CA 0.016 56.141 56.100 0.041 0.000 1.063 63 R CB 0.475 30.801 30.300 0.043 0.000 0.945 63 R HN 0.553 nan 8.270 nan 0.000 0.414 64 K N 1.812 122.244 120.400 0.053 0.000 2.009 64 K HA -0.171 4.149 4.320 0.000 0.000 0.210 64 K C 1.794 178.457 176.600 0.106 0.000 1.049 64 K CA 1.281 57.613 56.287 0.075 0.000 0.929 64 K CB -0.037 32.489 32.500 0.045 0.000 0.714 64 K HN 0.394 nan 8.250 nan 0.000 0.440 65 L N 0.326 121.589 121.223 0.068 0.000 2.056 65 L HA -0.070 4.270 4.340 0.000 0.000 0.207 65 L C -0.769 176.127 176.870 0.043 0.000 1.078 65 L CA 1.758 56.628 54.840 0.050 0.000 0.749 65 L CB -2.066 40.011 42.059 0.030 0.000 0.901 65 L HN 0.069 nan 8.230 nan 0.000 0.433 66 P HA -0.206 nan 4.420 nan 0.000 0.216 66 P C 1.888 179.211 177.300 0.037 0.000 1.153 66 P CA 1.161 64.283 63.100 0.036 0.000 0.848 66 P CB -0.126 31.604 31.700 0.049 0.000 0.787 67 F N 0.570 120.501 119.950 -0.031 0.000 2.095 67 F HA -0.235 4.292 4.527 0.000 0.000 0.298 67 F C 2.534 178.289 175.800 -0.074 0.000 1.104 67 F CA 1.702 59.676 58.000 -0.043 0.000 1.232 67 F CB -0.604 38.377 39.000 -0.032 0.000 0.987 67 F HN -0.133 nan 8.300 nan 0.000 0.475 68 Q N 0.160 119.968 119.800 0.014 0.000 2.096 68 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 68 Q C 2.358 178.244 176.000 -0.190 0.000 0.982 68 Q CA 1.856 57.602 55.803 -0.094 0.000 0.850 68 Q CB -0.163 28.580 28.738 0.008 0.000 0.901 68 Q HN 0.394 nan 8.270 nan 0.000 0.422 69 R N -0.205 120.216 120.500 -0.131 0.000 2.115 69 R HA -0.136 4.204 4.340 0.000 0.000 0.230 69 R C 2.334 178.522 176.300 -0.187 0.000 1.111 69 R CA 1.070 57.094 56.100 -0.126 0.000 0.976 69 R CB -0.267 29.989 30.300 -0.073 0.000 0.870 69 R HN 0.285 nan 8.270 nan 0.000 0.445 70 L N 0.468 121.534 121.223 -0.262 0.000 2.044 70 L HA -0.097 4.243 4.340 0.000 0.000 0.205 70 L C 2.020 178.665 176.870 -0.376 0.000 1.075 70 L CA 1.538 56.198 54.840 -0.300 0.000 0.747 70 L CB -0.441 41.405 42.059 -0.354 0.000 0.903 70 L HN -0.145 nan 8.230 nan 0.000 0.435 71 V N 0.059 119.641 119.914 -0.554 0.000 2.332 71 V HA -0.324 3.796 4.120 0.000 0.000 0.248 71 V C 2.838 178.667 176.094 -0.442 0.000 1.055 71 V CA 2.235 64.197 62.300 -0.564 0.000 1.038 71 V CB -0.705 30.666 31.823 -0.754 0.000 0.651 71 V HN 0.465 nan 8.190 nan 0.000 0.450 72 R N -0.264 120.018 120.500 -0.363 0.000 2.081 72 R HA -0.188 4.152 4.340 0.000 0.000 0.235 72 R C 2.434 178.680 176.300 -0.090 0.000 1.131 72 R CA 1.814 57.812 56.100 -0.169 0.000 0.960 72 R CB -0.301 29.938 30.300 -0.101 0.000 0.856 72 R HN 0.702 nan 8.270 nan 0.000 0.436 73 E N 0.266 120.390 120.200 -0.127 0.000 2.077 73 E HA -0.206 4.144 4.350 0.000 0.000 0.193 73 E C 1.809 178.332 176.600 -0.128 0.000 0.989 73 E CA 1.370 57.705 56.400 -0.108 0.000 0.800 73 E CB -0.046 29.585 29.700 -0.116 0.000 0.746 73 E HN 0.365 nan 8.360 nan 0.000 0.452 74 I N 1.021 121.502 120.570 -0.147 0.000 2.202 74 I HA -0.217 3.953 4.170 0.000 0.000 0.242 74 I C 2.636 178.680 176.117 -0.121 0.000 1.091 74 I CA 0.941 62.137 61.300 -0.173 0.000 1.368 74 I CB -0.331 37.602 38.000 -0.112 0.000 1.058 74 I HN 0.177 nan 8.210 nan 0.000 0.410 75 A N 0.020 122.883 122.820 0.072 0.000 1.940 75 A HA -0.307 4.013 4.320 0.000 0.000 0.219 75 A C 2.235 179.905 177.584 0.144 0.000 1.176 75 A CA 1.967 54.169 52.037 0.276 0.000 0.631 75 A CB -0.635 18.687 19.000 0.537 0.000 0.814 75 A HN 0.440 nan 8.150 nan 0.000 0.446 76 Q N -0.289 119.533 119.800 0.038 0.000 2.230 76 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 76 Q C 1.363 177.329 176.000 -0.057 0.000 0.963 76 Q CA 1.430 57.237 55.803 0.007 0.000 0.866 76 Q CB -0.107 28.626 28.738 -0.009 0.000 0.931 76 Q HN 0.641 nan 8.270 nan 0.000 0.452 77 D N -0.961 119.329 120.400 -0.183 0.000 2.263 77 D HA -0.138 4.502 4.640 0.000 0.000 0.208 77 D C 0.883 177.023 176.300 -0.266 0.000 0.971 77 D CA 0.881 54.709 54.000 -0.287 0.000 0.867 77 D CB 0.159 40.656 40.800 -0.505 0.000 0.929 77 D HN 0.291 nan 8.370 nan 0.000 0.492 78 F N 0.384 120.343 119.950 0.014 0.000 2.317 78 F HA 0.052 4.579 4.527 0.000 0.000 0.290 78 F C 1.115 176.919 175.800 0.007 0.000 1.075 78 F CA 0.193 58.199 58.000 0.011 0.000 1.380 78 F CB 0.229 39.239 39.000 0.017 0.000 1.093 78 F HN -0.310 nan 8.300 nan 0.000 0.524 79 K N 0.204 120.715 120.400 0.185 0.000 2.575 79 K HA 0.412 4.732 4.320 0.000 0.000 0.255 79 K C -0.608 176.033 176.600 0.069 0.000 0.953 79 K CA -0.435 55.914 56.287 0.103 0.000 0.840 79 K CB 0.359 32.911 32.500 0.087 0.000 1.303 79 K HN 0.228 nan 8.250 nan 0.000 0.438 80 T N 0.009 114.589 114.554 0.042 0.000 2.788 80 T HA 0.337 4.687 4.350 0.000 0.000 0.287 80 T C 0.513 175.230 174.700 0.029 0.000 1.007 80 T CA 0.865 62.984 62.100 0.031 0.000 1.005 80 T CB 0.634 69.513 68.868 0.018 0.000 1.012 80 T HN 1.054 nan 8.240 nan 0.000 0.530 81 D N -1.154 119.263 120.400 0.027 0.000 3.079 81 D HA -0.155 4.485 4.640 0.000 0.000 0.214 81 D C -0.387 175.924 176.300 0.018 0.000 1.145 81 D CA 0.628 54.640 54.000 0.021 0.000 0.958 81 D CB -1.570 39.237 40.800 0.012 0.000 1.117 81 D HN 0.664 nan 8.370 nan 0.000 0.416 82 L N -0.064 121.176 121.223 0.028 0.000 2.395 82 L HA 0.461 4.801 4.340 0.000 0.000 0.269 82 L C 0.950 177.840 176.870 0.034 0.000 1.133 82 L CA -0.190 54.649 54.840 -0.002 0.000 0.812 82 L CB 1.202 43.253 42.059 -0.012 0.000 1.125 82 L HN -0.151 nan 8.230 nan 0.000 0.452 83 R N 1.497 121.980 120.500 -0.029 0.000 2.807 83 R HA 0.591 4.931 4.340 0.000 0.000 0.276 83 R C -1.242 175.018 176.300 -0.066 0.000 0.979 83 R CA -0.928 55.207 56.100 0.057 0.000 0.928 83 R CB 1.931 32.255 30.300 0.040 0.000 1.191 83 R HN 0.275 nan 8.270 nan 0.000 0.471 84 F N 1.350 121.312 119.950 0.019 0.000 2.420 84 F HA 0.416 4.943 4.527 0.000 0.000 0.342 84 F C 1.258 177.073 175.800 0.026 0.000 1.113 84 F CA -0.680 57.335 58.000 0.025 0.000 1.059 84 F CB 1.422 40.441 39.000 0.032 0.000 1.128 84 F HN 0.376 nan 8.300 nan 0.000 0.475 85 Q N 1.013 120.891 119.800 0.130 0.000 2.369 85 Q HA 0.005 4.345 4.340 0.000 0.000 0.295 85 Q C 1.338 177.430 176.000 0.152 0.000 1.075 85 Q CA 0.538 56.406 55.803 0.108 0.000 0.941 85 Q CB 0.739 29.519 28.738 0.070 0.000 1.260 85 Q HN 0.901 nan 8.270 nan 0.000 0.417 86 S N 0.012 115.777 115.700 0.108 0.000 2.399 86 S HA -0.186 4.284 4.470 0.000 0.000 0.231 86 S C 1.851 176.510 174.600 0.099 0.000 1.022 86 S CA 1.355 59.616 58.200 0.101 0.000 0.983 86 S CB -0.259 62.983 63.200 0.071 0.000 0.803 86 S HN 0.701 nan 8.310 nan 0.000 0.480 87 S N 2.325 118.076 115.700 0.085 0.000 2.428 87 S HA 0.229 4.699 4.470 0.000 0.000 0.230 87 S C 2.027 176.687 174.600 0.099 0.000 1.014 87 S CA 0.562 58.807 58.200 0.074 0.000 0.957 87 S CB -0.748 62.485 63.200 0.054 0.000 0.784 87 S HN 0.749 nan 8.310 nan 0.000 0.499 88 A N 1.727 124.631 122.820 0.139 0.000 1.902 88 A HA 0.074 4.394 4.320 0.000 0.000 0.217 88 A C 2.368 180.092 177.584 0.234 0.000 1.181 88 A CA 1.626 53.782 52.037 0.199 0.000 0.623 88 A CB -1.063 18.095 19.000 0.263 0.000 0.818 88 A HN 0.454 nan 8.150 nan 0.000 0.443 89 V N -0.045 119.997 119.914 0.214 0.000 2.427 89 V HA -0.255 3.865 4.120 0.000 0.000 0.248 89 V C 2.624 178.821 176.094 0.173 0.000 1.051 89 V CA 1.852 64.256 62.300 0.173 0.000 1.048 89 V CB -0.702 31.193 31.823 0.121 0.000 0.666 89 V HN 0.486 nan 8.190 nan 0.000 0.456 90 M N 0.030 119.695 119.600 0.107 0.000 2.175 90 M HA -0.035 4.445 4.480 0.000 0.000 0.264 90 M C 2.438 178.756 176.300 0.030 0.000 1.063 90 M CA 1.954 57.280 55.300 0.043 0.000 1.119 90 M CB -1.537 31.082 32.600 0.030 0.000 1.377 90 M HN 0.394 nan 8.290 nan 0.000 0.415 91 A N 0.601 123.461 122.820 0.066 0.000 1.883 91 A HA -0.144 4.176 4.320 0.000 0.000 0.217 91 A C 2.342 179.967 177.584 0.068 0.000 1.186 91 A CA 1.422 53.494 52.037 0.059 0.000 0.624 91 A CB -1.006 18.039 19.000 0.074 0.000 0.822 91 A HN 0.458 nan 8.150 nan 0.000 0.444 92 L N -1.087 120.212 121.223 0.128 0.000 2.083 92 L HA -0.246 4.094 4.340 0.000 0.000 0.209 92 L C 2.920 179.872 176.870 0.136 0.000 1.083 92 L CA 1.819 56.773 54.840 0.190 0.000 0.752 92 L CB -0.397 41.838 42.059 0.293 0.000 0.899 92 L HN 0.587 nan 8.230 nan 0.000 0.433 93 Q N -0.359 119.393 119.800 -0.080 0.000 2.049 93 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 93 Q C 2.135 177.955 176.000 -0.300 0.000 0.971 93 Q CA 1.148 56.578 55.803 -0.620 0.000 0.833 93 Q CB 0.180 28.398 28.738 -0.867 0.000 0.896 93 Q HN 0.391 nan 8.270 nan 0.000 0.434 94 E N 0.237 120.352 120.200 -0.141 0.000 2.085 94 E HA -0.220 4.130 4.350 0.000 0.000 0.194 94 E C 1.841 178.426 176.600 -0.025 0.000 0.994 94 E CA 1.231 57.589 56.400 -0.070 0.000 0.801 94 E CB -0.221 29.461 29.700 -0.030 0.000 0.743 94 E HN 0.449 nan 8.360 nan 0.000 0.453 95 A N 0.995 123.817 122.820 0.003 0.000 1.898 95 A HA -0.128 4.192 4.320 0.000 0.000 0.216 95 A C 2.510 180.142 177.584 0.080 0.000 1.181 95 A CA 1.716 53.779 52.037 0.044 0.000 0.620 95 A CB -0.440 18.589 19.000 0.048 0.000 0.819 95 A HN 0.162 nan 8.150 nan 0.000 0.442 96 S N -0.272 115.471 115.700 0.073 0.000 2.368 96 S HA -0.137 4.333 4.470 0.000 0.000 0.224 96 S C 1.863 176.542 174.600 0.131 0.000 1.029 96 S CA 1.410 59.695 58.200 0.143 0.000 0.988 96 S CB -0.278 63.040 63.200 0.196 0.000 0.838 96 S HN 0.678 nan 8.310 nan 0.000 0.462 97 E N 1.263 121.471 120.200 0.013 0.000 2.072 97 E HA -0.051 4.299 4.350 0.000 0.000 0.191 97 E C 2.396 179.019 176.600 0.039 0.000 0.985 97 E CA 0.905 57.309 56.400 0.007 0.000 0.801 97 E CB -0.243 29.421 29.700 -0.060 0.000 0.750 97 E HN 0.490 nan 8.360 nan 0.000 0.452 98 A N 1.126 123.974 122.820 0.047 0.000 1.902 98 A HA -0.227 4.093 4.320 0.000 0.000 0.217 98 A C 2.066 179.695 177.584 0.074 0.000 1.181 98 A CA 1.509 53.578 52.037 0.054 0.000 0.623 98 A CB -0.780 18.252 19.000 0.054 0.000 0.818 98 A HN 0.423 nan 8.150 nan 0.000 0.443 99 Y N 0.408 120.703 120.300 -0.007 0.000 2.163 99 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 99 Y C 1.903 177.778 175.900 -0.042 0.000 1.136 99 Y CA 1.813 59.902 58.100 -0.018 0.000 1.147 99 Y CB -0.353 38.099 38.460 -0.012 0.000 0.987 99 Y HN 0.193 nan 8.280 nan 0.000 0.509 100 L N -0.205 120.915 121.223 -0.172 0.000 2.056 100 L HA -0.176 4.164 4.340 0.000 0.000 0.207 100 L C 2.578 179.320 176.870 -0.213 0.000 1.078 100 L CA 1.373 56.013 54.840 -0.332 0.000 0.749 100 L CB -0.848 41.163 42.059 -0.080 0.000 0.901 100 L HN 0.340 nan 8.230 nan 0.000 0.433 101 V N -2.520 117.381 119.914 -0.022 0.000 2.343 101 V HA -0.107 4.013 4.120 0.000 0.000 0.247 101 V C 2.431 178.531 176.094 0.009 0.000 1.051 101 V CA 1.821 64.168 62.300 0.080 0.000 1.036 101 V CB -1.859 30.003 31.823 0.066 0.000 0.654 101 V HN 0.397 nan 8.190 nan 0.000 0.451 102 G N 0.450 109.206 108.800 -0.074 0.000 2.440 102 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 102 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 102 G C 1.531 176.338 174.900 -0.154 0.000 1.154 102 G CA 1.263 46.311 45.100 -0.087 0.000 0.767 102 G HN 0.499 nan 8.290 nan 0.000 0.552 103 L N -0.516 120.503 121.223 -0.340 0.000 2.093 103 L HA 0.191 4.531 4.340 0.000 0.000 0.208 103 L C 2.398 179.107 176.870 -0.269 0.000 1.085 103 L CA 1.313 55.908 54.840 -0.408 0.000 0.755 103 L CB -0.596 41.043 42.059 -0.700 0.000 0.904 103 L HN 0.162 nan 8.230 nan 0.000 0.435 104 F N 0.399 120.266 119.950 -0.138 0.000 2.186 104 F HA -0.117 4.410 4.527 0.000 0.000 0.299 104 F C 2.370 178.134 175.800 -0.060 0.000 1.090 104 F CA 1.256 59.206 58.000 -0.084 0.000 1.307 104 F CB -0.598 38.359 39.000 -0.072 0.000 1.019 104 F HN 0.219 nan 8.300 nan 0.000 0.489 105 E N 0.054 120.324 120.200 0.117 0.000 2.038 105 E HA -0.233 4.117 4.350 0.000 0.000 0.195 105 E C 1.778 178.397 176.600 0.032 0.000 1.000 105 E CA 1.642 58.077 56.400 0.058 0.000 0.803 105 E CB -0.267 29.450 29.700 0.028 0.000 0.750 105 E HN 0.322 nan 8.360 nan 0.000 0.448 106 D N -0.005 120.394 120.400 -0.002 0.000 2.117 106 D HA -0.098 4.543 4.640 0.000 0.000 0.198 106 D C 2.022 178.322 176.300 0.000 0.000 0.982 106 D CA 1.203 55.194 54.000 -0.015 0.000 0.828 106 D CB -0.534 40.240 40.800 -0.043 0.000 0.967 106 D HN 0.088 nan 8.370 nan 0.000 0.464 107 T N 0.734 115.295 114.554 0.012 0.000 2.720 107 T HA -0.181 4.169 4.350 0.000 0.000 0.268 107 T C 1.712 176.451 174.700 0.065 0.000 1.037 107 T CA 1.150 63.275 62.100 0.042 0.000 1.144 107 T CB -0.359 68.558 68.868 0.082 0.000 0.864 107 T HN 0.270 nan 8.240 nan 0.000 0.444 108 N N 0.501 119.248 118.700 0.078 0.000 2.069 108 N HA -0.074 4.666 4.740 0.000 0.000 0.191 108 N C 1.870 177.407 175.510 0.047 0.000 1.031 108 N CA 0.960 54.046 53.050 0.060 0.000 0.852 108 N CB -0.160 38.358 38.487 0.052 0.000 1.018 108 N HN 0.331 nan 8.380 nan 0.000 0.423 109 L N 0.343 121.588 121.223 0.036 0.000 2.131 109 L HA -0.199 4.141 4.340 0.000 0.000 0.210 109 L C 2.589 179.488 176.870 0.048 0.000 1.092 109 L CA 0.783 55.643 54.840 0.033 0.000 0.759 109 L CB -0.406 41.659 42.059 0.010 0.000 0.903 109 L HN 0.377 nan 8.230 nan 0.000 0.435 110 C N -0.411 118.911 119.300 0.036 0.000 2.450 110 C HA -0.027 4.433 4.460 0.000 0.000 0.279 110 C C 3.132 178.179 174.990 0.095 0.000 1.335 110 C CA 0.550 59.597 59.018 0.049 0.000 1.749 110 C CB -0.930 26.823 27.740 0.022 0.000 1.963 110 C HN 0.604 nan 8.230 nan 0.000 0.501 111 A N 0.660 123.523 122.820 0.071 0.000 1.873 111 A HA -0.086 4.234 4.320 0.000 0.000 0.215 111 A C 1.993 179.615 177.584 0.065 0.000 1.186 111 A CA 1.437 53.512 52.037 0.062 0.000 0.616 111 A CB -0.576 18.453 19.000 0.047 0.000 0.823 111 A HN 0.563 nan 8.150 nan 0.000 0.442 112 I N -1.189 119.421 120.570 0.067 0.000 2.286 112 I HA -0.278 3.892 4.170 0.000 0.000 0.248 112 I C 2.467 178.632 176.117 0.080 0.000 1.115 112 I CA 1.786 63.121 61.300 0.059 0.000 1.392 112 I CB -0.429 37.602 38.000 0.052 0.000 1.065 112 I HN 0.548 nan 8.210 nan 0.000 0.418 113 H N 1.166 120.240 119.070 0.007 0.000 2.422 113 H HA -0.079 4.477 4.556 0.000 0.000 0.298 113 H C 1.903 177.234 175.328 0.005 0.000 1.098 113 H CA 1.577 57.628 56.048 0.006 0.000 1.315 113 H CB 0.109 29.875 29.762 0.006 0.000 1.382 113 H HN 0.307 nan 8.280 nan 0.000 0.523 114 A N -0.058 122.778 122.820 0.027 0.000 2.337 114 A HA 0.175 4.495 4.320 0.000 0.000 0.227 114 A C 0.564 178.129 177.584 -0.032 0.000 1.259 114 A CA 0.280 52.300 52.037 -0.030 0.000 0.870 114 A CB -0.309 18.709 19.000 0.029 0.000 0.927 114 A HN 0.530 nan 8.150 nan 0.000 0.497 115 K N -1.203 119.178 120.400 -0.030 0.000 3.117 115 K HA -0.183 4.137 4.320 0.000 0.000 0.269 115 K C -0.246 176.350 176.600 -0.006 0.000 1.098 115 K CA 0.898 57.172 56.287 -0.022 0.000 0.785 115 K CB -1.286 31.194 32.500 -0.035 0.000 1.242 115 K HN 0.640 nan 8.250 nan 0.000 0.491 116 R N -0.774 119.730 120.500 0.006 0.000 2.873 116 R HA 0.507 4.847 4.340 0.000 0.000 0.264 116 R C 0.747 177.055 176.300 0.012 0.000 1.026 116 R CA -0.766 55.340 56.100 0.010 0.000 1.002 116 R CB 1.619 31.927 30.300 0.015 0.000 1.174 116 R HN -0.006 nan 8.270 nan 0.000 0.488 117 V N 0.074 119.993 119.914 0.009 0.000 3.645 117 V HA 0.112 4.233 4.120 0.000 0.000 0.275 117 V C -0.298 175.800 176.094 0.006 0.000 1.356 117 V CA 0.856 63.160 62.300 0.007 0.000 1.051 117 V CB 1.205 33.029 31.823 0.001 0.000 0.828 117 V HN 0.762 nan 8.190 nan 0.000 0.441 118 T N 3.365 117.925 114.554 0.009 0.000 2.749 118 T HA 0.486 4.836 4.350 0.000 0.000 0.287 118 T C -0.020 174.692 174.700 0.020 0.000 0.970 118 T CA -0.061 62.044 62.100 0.009 0.000 0.980 118 T CB 0.903 69.776 68.868 0.008 0.000 0.924 118 T HN 0.368 nan 8.240 nan 0.000 0.456 119 I N 1.628 122.212 120.570 0.024 0.000 2.575 119 I HA 0.577 4.747 4.170 0.000 0.000 0.285 119 I C -0.221 175.925 176.117 0.049 0.000 1.085 119 I CA -0.368 60.960 61.300 0.047 0.000 1.403 119 I CB 0.463 38.510 38.000 0.077 0.000 1.409 119 I HN 0.481 nan 8.210 nan 0.000 0.557 120 M N 5.130 124.761 119.600 0.051 0.000 2.690 120 M HA 0.416 4.896 4.480 0.000 0.000 0.302 120 M C -1.942 174.387 176.300 0.047 0.000 1.234 120 M CA -1.497 53.830 55.300 0.044 0.000 0.853 120 M CB 2.173 34.793 32.600 0.033 0.000 1.748 120 M HN 0.286 nan 8.290 nan 0.000 0.469 121 P HA -0.231 nan 4.420 nan 0.000 0.216 121 P C 0.699 178.014 177.300 0.025 0.000 1.154 121 P CA 1.645 64.765 63.100 0.033 0.000 0.865 121 P CB -0.120 31.597 31.700 0.027 0.000 0.789 122 K N -0.851 119.564 120.400 0.025 0.000 2.211 122 K HA -0.180 4.140 4.320 0.000 0.000 0.204 122 K C 1.311 177.925 176.600 0.023 0.000 1.047 122 K CA 1.763 58.063 56.287 0.023 0.000 0.935 122 K CB -0.799 31.716 32.500 0.024 0.000 0.728 122 K HN 0.111 nan 8.250 nan 0.000 0.452 123 D N 1.579 121.996 120.400 0.029 0.000 2.103 123 D HA -0.070 4.570 4.640 0.000 0.000 0.199 123 D C 2.132 178.440 176.300 0.013 0.000 0.978 123 D CA 1.154 55.172 54.000 0.030 0.000 0.829 123 D CB -0.190 40.637 40.800 0.045 0.000 0.981 123 D HN 0.281 nan 8.370 nan 0.000 0.464 124 I N 0.979 121.554 120.570 0.009 0.000 2.208 124 I HA -0.318 3.852 4.170 0.000 0.000 0.245 124 I C 2.454 178.558 176.117 -0.022 0.000 1.097 124 I CA 1.313 62.597 61.300 -0.026 0.000 1.363 124 I CB -0.288 37.690 38.000 -0.037 0.000 1.051 124 I HN -0.020 nan 8.210 nan 0.000 0.413 125 Q N 0.082 119.879 119.800 -0.005 0.000 2.079 125 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 125 Q C 2.251 178.250 176.000 -0.002 0.000 0.974 125 Q CA 1.219 57.022 55.803 -0.001 0.000 0.840 125 Q CB -0.196 28.546 28.738 0.006 0.000 0.898 125 Q HN 0.357 nan 8.270 nan 0.000 0.430 126 L N 0.759 121.982 121.223 -0.001 0.000 2.012 126 L HA -0.163 4.177 4.340 0.000 0.000 0.210 126 L C 2.138 178.998 176.870 -0.017 0.000 1.073 126 L CA 2.218 57.054 54.840 -0.006 0.000 0.748 126 L CB -0.942 41.116 42.059 -0.002 0.000 0.891 126 L HN 0.153 nan 8.230 nan 0.000 0.431 127 A N -0.449 122.358 122.820 -0.023 0.000 1.883 127 A HA -0.232 4.088 4.320 0.000 0.000 0.217 127 A C 2.440 180.009 177.584 -0.026 0.000 1.186 127 A CA 1.958 53.975 52.037 -0.033 0.000 0.624 127 A CB -0.578 18.394 19.000 -0.048 0.000 0.822 127 A HN 0.519 nan 8.150 nan 0.000 0.444 128 R N -1.290 119.198 120.500 -0.020 0.000 2.115 128 R HA -0.085 4.255 4.340 0.000 0.000 0.230 128 R C 2.461 178.765 176.300 0.007 0.000 1.111 128 R CA 1.367 57.467 56.100 -0.000 0.000 0.976 128 R CB -0.244 30.061 30.300 0.007 0.000 0.870 128 R HN 0.556 nan 8.270 nan 0.000 0.445 129 R N 1.333 121.833 120.500 0.001 0.000 2.073 129 R HA -0.089 4.251 4.340 0.000 0.000 0.234 129 R C 2.008 178.307 176.300 -0.002 0.000 1.134 129 R CA 1.517 57.618 56.100 0.001 0.000 0.952 129 R CB -0.325 29.975 30.300 -0.000 0.000 0.850 129 R HN 0.155 nan 8.270 nan 0.000 0.433 130 I N 0.059 120.624 120.570 -0.009 0.000 2.394 130 I HA -0.199 3.971 4.170 0.000 0.000 0.251 130 I C 2.185 178.298 176.117 -0.006 0.000 1.136 130 I CA 1.169 62.462 61.300 -0.012 0.000 1.425 130 I CB -0.222 37.763 38.000 -0.024 0.000 1.079 130 I HN 0.171 nan 8.210 nan 0.000 0.425 131 R N 0.841 121.340 120.500 -0.001 0.000 2.237 131 R HA -0.030 4.310 4.340 0.000 0.000 0.219 131 R C 1.500 177.810 176.300 0.017 0.000 1.080 131 R CA 0.890 56.996 56.100 0.011 0.000 0.995 131 R CB -0.241 30.071 30.300 0.021 0.000 0.875 131 R HN 0.522 nan 8.270 nan 0.000 0.462 132 G N 0.420 109.228 108.800 0.013 0.000 2.136 132 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 132 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 132 G C 0.466 175.376 174.900 0.017 0.000 0.989 132 G CA 0.412 45.519 45.100 0.012 0.000 0.682 132 G HN 0.448 nan 8.290 nan 0.000 0.522 133 E N -0.676 119.540 120.200 0.027 0.000 2.299 133 E HA 0.054 4.404 4.350 0.000 0.000 0.193 133 E C 1.294 177.909 176.600 0.024 0.000 0.998 133 E CA 1.004 57.424 56.400 0.034 0.000 0.851 133 E CB 0.118 29.859 29.700 0.068 0.000 0.795 133 E HN 0.739 nan 8.360 nan 0.000 0.492 134 R N -0.116 120.396 120.500 0.019 0.000 2.514 134 R HA 0.646 4.986 4.340 0.000 0.000 0.296 134 R C -1.085 175.221 176.300 0.010 0.000 1.012 134 R CA -0.487 55.622 56.100 0.015 0.000 0.897 134 R CB 1.411 31.721 30.300 0.016 0.000 1.184 134 R HN -0.074 nan 8.270 nan 0.000 0.440 135 A N 0.000 122.825 122.820 0.008 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.007 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486