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 3ns5_1_B DATA FIRST_RESID 72 DATA SEQUENCE PLGSDQYIVV NGAPVIPSAK VPVLKKALTS LFSKAGKVVN MEFPIDEATG DATA SEQUENCE KTKGFLFVEC GSMNDAKKII KSFHGKRLDL KHRLFLYTMK 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.311 177.300 0.019 0.000 1.155 72 P CA 0.000 63.108 63.100 0.013 0.000 0.800 72 P CB 0.000 31.708 31.700 0.013 0.000 0.726 73 L N 1.092 122.329 121.223 0.024 0.000 2.380 73 L HA 0.581 4.932 4.340 0.018 0.000 0.273 73 L C 0.937 177.829 176.870 0.037 0.000 1.138 73 L CA 0.059 54.921 54.840 0.037 0.000 0.832 73 L CB 0.610 42.693 42.059 0.039 0.000 1.124 73 L HN 0.365 nan 8.230 nan 0.000 0.454 74 G N 1.200 110.029 108.800 0.047 0.000 2.613 74 G HA2 0.519 4.490 3.960 0.018 0.000 0.303 74 G HA3 0.519 4.490 3.960 0.018 0.000 0.303 74 G C -1.099 173.841 174.900 0.067 0.000 1.312 74 G CA -0.329 44.796 45.100 0.041 0.000 1.036 74 G HN 0.487 nan 8.290 nan 0.000 0.513 75 S N -1.210 114.524 115.700 0.057 0.000 2.540 75 S HA 0.480 4.960 4.470 0.018 0.000 0.275 75 S C -0.822 173.820 174.600 0.069 0.000 1.123 75 S CA -0.279 57.965 58.200 0.072 0.000 0.907 75 S CB 1.209 64.438 63.200 0.047 0.000 1.081 75 S HN 0.627 nan 8.310 nan 0.000 0.476 76 D N 1.985 122.446 120.400 0.102 0.000 2.907 76 D HA -0.122 4.528 4.640 0.018 0.000 0.226 76 D C 0.854 177.194 176.300 0.066 0.000 1.141 76 D CA 1.268 55.320 54.000 0.087 0.000 0.779 76 D CB -0.728 40.102 40.800 0.050 0.000 1.095 76 D HN 0.779 nan 8.370 nan 0.000 0.430 77 Q N -0.799 119.037 119.800 0.060 0.000 2.319 77 Q HA -0.039 4.311 4.340 0.018 0.000 0.209 77 Q C 0.132 176.045 176.000 -0.146 0.000 0.884 77 Q CA 0.216 55.976 55.803 -0.071 0.000 0.938 77 Q CB 0.142 28.786 28.738 -0.157 0.000 1.098 77 Q HN 0.360 nan 8.270 nan 0.000 0.517 78 Y N 1.883 122.198 120.300 0.025 0.000 2.308 78 Y HA 0.494 5.046 4.550 0.003 0.000 0.329 78 Y C 0.611 176.551 175.900 0.067 0.000 1.111 78 Y CA -0.834 57.294 58.100 0.047 0.000 1.179 78 Y CB 1.112 39.597 38.460 0.042 0.000 1.201 78 Y HN 0.104 nan 8.280 nan 0.000 0.483 79 I N -0.786 119.919 120.570 0.224 0.000 3.074 79 I HA 0.800 4.980 4.170 0.018 0.000 0.310 79 I C -1.673 174.579 176.117 0.226 0.000 1.153 79 I CA -1.363 60.039 61.300 0.170 0.000 0.993 79 I CB 2.248 40.270 38.000 0.035 0.000 1.237 79 I HN 0.181 nan 8.210 nan 0.000 0.443 80 V N 4.010 124.049 119.914 0.208 0.000 2.384 80 V HA 0.380 4.510 4.120 0.018 0.000 0.287 80 V C -0.039 176.133 176.094 0.130 0.000 1.020 80 V CA -0.649 61.754 62.300 0.172 0.000 0.850 80 V CB 1.484 33.438 31.823 0.218 0.000 0.987 80 V HN 0.523 nan 8.190 nan 0.000 0.436 81 V N 5.840 125.786 119.914 0.052 0.000 2.364 81 V HA 0.414 4.544 4.120 0.018 0.000 0.272 81 V C 0.148 176.338 176.094 0.160 0.000 1.036 81 V CA -0.572 61.776 62.300 0.080 0.000 0.880 81 V CB 0.955 32.808 31.823 0.050 0.000 0.991 81 V HN 0.854 nan 8.190 nan 0.000 0.460 82 N N 3.303 122.151 118.700 0.247 0.000 2.430 82 N HA 0.541 5.292 4.740 0.018 0.000 0.298 82 N C 0.914 176.614 175.510 0.318 0.000 1.130 82 N CA 0.281 53.511 53.050 0.301 0.000 0.894 82 N CB 1.993 40.688 38.487 0.347 0.000 1.209 82 N HN 0.955 nan 8.380 nan 0.000 0.503 83 G N -0.560 108.423 108.800 0.305 0.000 2.131 83 G HA2 -0.186 3.784 3.960 0.018 0.000 0.223 83 G HA3 -0.186 3.784 3.960 0.018 0.000 0.223 83 G C 0.069 175.134 174.900 0.275 0.000 0.990 83 G CA 0.079 45.365 45.100 0.310 0.000 0.671 83 G HN 0.855 nan 8.290 nan 0.000 0.521 84 A N 0.297 123.245 122.820 0.214 0.000 2.340 84 A HA 0.739 5.069 4.320 0.018 0.000 0.268 84 A C -1.645 175.985 177.584 0.076 0.000 1.100 84 A CA -1.118 50.991 52.037 0.120 0.000 0.803 84 A CB 0.350 19.442 19.000 0.153 0.000 1.043 84 A HN 0.138 nan 8.150 nan 0.000 0.488 85 P HA 0.112 nan 4.420 nan 0.000 0.261 85 P C -0.571 176.736 177.300 0.012 0.000 1.183 85 P CA 0.138 63.083 63.100 -0.259 0.000 0.761 85 P CB 0.352 31.779 31.700 -0.455 0.000 0.785 86 V N 6.123 126.111 119.914 0.124 0.000 2.415 86 V HA 0.160 4.291 4.120 0.018 0.000 0.267 86 V C 0.749 176.870 176.094 0.044 0.000 1.042 86 V CA 0.364 62.718 62.300 0.089 0.000 1.000 86 V CB -0.897 30.992 31.823 0.110 0.000 1.015 86 V HN 0.395 nan 8.190 nan 0.000 0.478 87 I N 3.728 124.299 120.570 0.001 0.000 3.074 87 I HA 0.730 4.911 4.170 0.018 0.000 0.310 87 I C -2.729 173.368 176.117 -0.033 0.000 1.153 87 I CA -2.971 58.313 61.300 -0.027 0.000 0.993 87 I CB 2.675 40.632 38.000 -0.072 0.000 1.237 87 I HN 0.269 nan 8.210 nan 0.000 0.443 88 P HA 0.012 nan 4.420 nan 0.000 0.267 88 P C 0.715 177.983 177.300 -0.052 0.000 1.200 88 P CA 0.012 63.094 63.100 -0.031 0.000 0.772 88 P CB 0.865 32.548 31.700 -0.027 0.000 0.855 89 S N 1.759 117.435 115.700 -0.039 0.000 2.465 89 S HA -0.161 4.320 4.470 0.018 0.000 0.241 89 S C 1.791 176.352 174.600 -0.065 0.000 1.000 89 S CA 1.008 59.178 58.200 -0.049 0.000 0.964 89 S CB -1.042 62.146 63.200 -0.021 0.000 0.763 89 S HN 0.537 nan 8.310 nan 0.000 0.512 90 A N 1.754 124.540 122.820 -0.056 0.000 2.067 90 A HA 0.162 4.493 4.320 0.018 0.000 0.217 90 A C 1.951 179.488 177.584 -0.079 0.000 1.156 90 A CA 0.642 52.645 52.037 -0.056 0.000 0.683 90 A CB -0.231 18.745 19.000 -0.040 0.000 0.808 90 A HN 0.561 nan 8.150 nan 0.000 0.455 91 K N -0.087 120.254 120.400 -0.098 0.000 2.446 91 K HA 0.252 4.583 4.320 0.018 0.000 0.203 91 K C 0.950 177.434 176.600 -0.195 0.000 1.027 91 K CA -0.055 56.159 56.287 -0.121 0.000 1.166 91 K CB 0.457 32.895 32.500 -0.103 0.000 0.869 91 K HN 0.261 nan 8.250 nan 0.000 0.504 92 V N 1.471 121.248 119.914 -0.229 0.000 2.323 92 V HA -0.126 4.005 4.120 0.018 0.000 0.244 92 V C -1.023 174.859 176.094 -0.354 0.000 1.041 92 V CA 1.477 63.539 62.300 -0.396 0.000 1.025 92 V CB -0.870 30.740 31.823 -0.356 0.000 0.656 92 V HN 0.181 nan 8.190 nan 0.000 0.451 93 P HA -0.128 nan 4.420 nan 0.000 0.216 93 P C 1.883 179.101 177.300 -0.138 0.000 1.150 93 P CA 1.339 64.358 63.100 -0.134 0.000 0.843 93 P CB -0.079 31.570 31.700 -0.085 0.000 0.787 94 V N -0.757 119.068 119.914 -0.148 0.000 2.307 94 V HA -0.189 3.941 4.120 0.018 0.000 0.245 94 V C 2.351 178.349 176.094 -0.159 0.000 1.045 94 V CA 1.478 63.701 62.300 -0.129 0.000 1.024 94 V CB -1.165 30.591 31.823 -0.113 0.000 0.651 94 V HN 0.058 nan 8.190 nan 0.000 0.449 95 L N 0.394 121.477 121.223 -0.234 0.000 2.072 95 L HA -0.097 4.253 4.340 0.018 0.000 0.205 95 L C 2.402 179.145 176.870 -0.211 0.000 1.079 95 L CA 2.065 56.751 54.840 -0.256 0.000 0.752 95 L CB -0.805 41.034 42.059 -0.367 0.000 0.906 95 L HN 0.261 nan 8.230 nan 0.000 0.436 96 K N -0.153 120.091 120.400 -0.259 0.000 2.057 96 K HA -0.288 4.043 4.320 0.018 0.000 0.207 96 K C 2.254 178.841 176.600 -0.022 0.000 1.049 96 K CA 1.856 58.143 56.287 -0.001 0.000 0.931 96 K CB -0.116 32.414 32.500 0.051 0.000 0.714 96 K HN 0.271 nan 8.250 nan 0.000 0.440 97 K N 0.665 121.024 120.400 -0.069 0.000 2.063 97 K HA -0.111 4.219 4.320 0.018 0.000 0.208 97 K C 1.752 178.297 176.600 -0.092 0.000 1.048 97 K CA 1.722 57.970 56.287 -0.065 0.000 0.928 97 K CB -0.427 32.035 32.500 -0.063 0.000 0.713 97 K HN 0.214 nan 8.250 nan 0.000 0.442 98 A N 0.783 123.533 122.820 -0.117 0.000 1.897 98 A HA 0.020 4.351 4.320 0.018 0.000 0.215 98 A C 2.234 179.680 177.584 -0.229 0.000 1.181 98 A CA 1.371 53.324 52.037 -0.140 0.000 0.620 98 A CB -0.590 18.332 19.000 -0.130 0.000 0.821 98 A HN 0.325 nan 8.150 nan 0.000 0.443 99 L N -0.692 120.361 121.223 -0.284 0.000 2.093 99 L HA -0.127 4.223 4.340 0.018 0.000 0.208 99 L C 2.716 179.146 176.870 -0.733 0.000 1.085 99 L CA 1.613 56.090 54.840 -0.605 0.000 0.755 99 L CB -0.901 40.890 42.059 -0.448 0.000 0.904 99 L HN 0.334 nan 8.230 nan 0.000 0.435 100 T N -0.897 113.467 114.554 -0.316 0.000 2.708 100 T HA -0.153 4.207 4.350 0.018 0.000 0.266 100 T C 2.156 176.776 174.700 -0.134 0.000 1.037 100 T CA 1.668 63.671 62.100 -0.162 0.000 1.146 100 T CB -0.116 68.724 68.868 -0.047 0.000 0.865 100 T HN 0.252 nan 8.240 nan 0.000 0.435 101 S N 1.226 116.849 115.700 -0.128 0.000 2.383 101 S HA 0.021 4.502 4.470 0.018 0.000 0.229 101 S C 1.988 176.557 174.600 -0.053 0.000 1.030 101 S CA 0.773 58.932 58.200 -0.068 0.000 1.002 101 S CB -0.455 62.709 63.200 -0.059 0.000 0.829 101 S HN 0.318 nan 8.310 nan 0.000 0.467 102 L N -0.004 121.121 121.223 -0.164 0.000 1.988 102 L HA -0.086 4.265 4.340 0.018 0.000 0.207 102 L C 2.141 179.079 176.870 0.114 0.000 1.071 102 L CA 1.369 56.164 54.840 -0.075 0.000 0.744 102 L CB -0.452 41.418 42.059 -0.315 0.000 0.893 102 L HN 0.284 nan 8.230 nan 0.000 0.433 103 F N -0.269 119.551 119.950 -0.218 0.000 2.293 103 F HA -0.135 4.344 4.527 -0.079 0.000 0.300 103 F C 2.783 178.607 175.800 0.041 0.000 1.086 103 F CA 0.692 58.571 58.000 -0.202 0.000 1.375 103 F CB -1.402 37.426 39.000 -0.286 0.000 1.045 103 F HN 0.016 nan 8.300 nan 0.000 0.516 104 S N -0.228 115.584 115.700 0.186 0.000 2.442 104 S HA -0.128 4.353 4.470 0.018 0.000 0.236 104 S C 1.985 176.669 174.600 0.139 0.000 1.007 104 S CA 0.722 58.999 58.200 0.129 0.000 0.965 104 S CB -0.148 63.092 63.200 0.068 0.000 0.773 104 S HN 0.254 nan 8.310 nan 0.000 0.504 105 K N 1.427 121.941 120.400 0.189 0.000 2.288 105 K HA 0.165 4.495 4.320 0.018 0.000 0.201 105 K C 1.844 178.539 176.600 0.158 0.000 1.048 105 K CA 0.978 57.362 56.287 0.162 0.000 0.956 105 K CB -0.302 32.306 32.500 0.180 0.000 0.746 105 K HN 0.403 nan 8.250 nan 0.000 0.461 106 A N 0.434 123.399 122.820 0.241 0.000 2.055 106 A HA 0.380 4.710 4.320 0.018 0.000 0.205 106 A C 0.957 178.617 177.584 0.126 0.000 1.235 106 A CA 0.900 53.047 52.037 0.184 0.000 0.822 106 A CB 0.516 19.692 19.000 0.293 0.000 0.903 106 A HN 0.299 nan 8.150 nan 0.000 0.473 107 G N -0.766 108.114 108.800 0.133 0.000 2.576 107 G HA2 0.436 4.407 3.960 0.018 0.000 0.290 107 G HA3 0.436 4.407 3.960 0.018 0.000 0.290 107 G C -1.291 173.650 174.900 0.069 0.000 1.442 107 G CA -0.561 44.584 45.100 0.076 0.000 0.792 107 G HN 0.285 nan 8.290 nan 0.000 0.491 108 K N 0.223 120.645 120.400 0.037 0.000 2.379 108 K HA 0.497 4.828 4.320 0.018 0.000 0.284 108 K C -0.528 176.083 176.600 0.019 0.000 1.044 108 K CA -0.270 56.033 56.287 0.027 0.000 0.974 108 K CB 0.823 33.329 32.500 0.010 0.000 0.962 108 K HN 0.215 nan 8.250 nan 0.000 0.474 109 V N 5.894 125.827 119.914 0.032 0.000 2.417 109 V HA 0.132 4.263 4.120 0.018 0.000 0.291 109 V C 0.772 176.870 176.094 0.008 0.000 1.024 109 V CA -0.670 61.647 62.300 0.028 0.000 0.861 109 V CB 1.488 33.358 31.823 0.078 0.000 0.985 109 V HN 0.787 nan 8.190 nan 0.000 0.436 110 V N 3.854 123.756 119.914 -0.019 0.000 2.403 110 V HA 0.185 4.316 4.120 0.018 0.000 0.239 110 V C 0.596 176.691 176.094 0.000 0.000 1.041 110 V CA 0.856 63.144 62.300 -0.020 0.000 1.051 110 V CB -0.047 31.745 31.823 -0.052 0.000 0.704 110 V HN 0.895 nan 8.190 nan 0.000 0.472 111 N N -1.192 117.507 118.700 -0.001 0.000 2.416 111 N HA 0.628 5.378 4.740 0.018 0.000 0.276 111 N C -1.209 174.329 175.510 0.048 0.000 1.261 111 N CA -0.463 52.606 53.050 0.033 0.000 0.790 111 N CB 2.299 40.813 38.487 0.045 0.000 1.554 111 N HN 0.189 nan 8.380 nan 0.000 0.481 112 M N 1.647 121.288 119.600 0.067 0.000 2.326 112 M HA 0.439 4.929 4.480 0.018 0.000 0.292 112 M C -1.750 174.570 176.300 0.033 0.000 1.081 112 M CA -0.586 54.734 55.300 0.034 0.000 0.919 112 M CB 1.690 34.326 32.600 0.061 0.000 1.634 112 M HN 0.508 nan 8.290 nan 0.000 0.451 113 E N 3.211 123.370 120.200 -0.068 0.000 2.199 113 E HA 0.465 4.825 4.350 0.018 0.000 0.265 113 E C -2.029 174.423 176.600 -0.245 0.000 0.882 113 E CA -0.202 56.199 56.400 0.002 0.000 0.759 113 E CB 1.131 30.924 29.700 0.155 0.000 1.148 113 E HN 0.520 nan 8.360 nan 0.000 0.412 114 F N 5.642 125.573 119.950 -0.031 0.000 2.311 114 F HA 0.387 4.979 4.527 0.109 0.000 0.371 114 F C -1.841 173.876 175.800 -0.139 0.000 1.083 114 F CA -2.149 55.773 58.000 -0.130 0.000 1.113 114 F CB 1.289 40.229 39.000 -0.100 0.000 1.349 114 F HN 0.299 nan 8.300 nan 0.000 0.470 115 P HA 0.035 nan 4.420 nan 0.000 0.265 115 P C -0.506 176.774 177.300 -0.034 0.000 1.193 115 P CA 0.218 63.259 63.100 -0.098 0.000 0.765 115 P CB 0.617 32.139 31.700 -0.296 0.000 0.823 116 I N 2.469 123.056 120.570 0.028 0.000 2.474 116 I HA 0.205 4.385 4.170 0.018 0.000 0.294 116 I C 0.227 176.374 176.117 0.051 0.000 1.005 116 I CA -0.799 60.523 61.300 0.037 0.000 1.113 116 I CB 1.556 39.576 38.000 0.034 0.000 1.289 116 I HN 0.281 nan 8.210 nan 0.000 0.436 117 D N 5.423 125.855 120.400 0.054 0.000 2.393 117 D HA 0.110 4.760 4.640 0.018 0.000 0.232 117 D C 1.023 177.348 176.300 0.042 0.000 1.192 117 D CA -0.031 54.004 54.000 0.058 0.000 0.882 117 D CB 0.950 41.790 40.800 0.066 0.000 1.038 117 D HN 0.272 nan 8.370 nan 0.000 0.499 118 E N 2.773 122.997 120.200 0.039 0.000 2.333 118 E HA -0.151 4.209 4.350 0.018 0.000 0.198 118 E C 1.674 178.289 176.600 0.026 0.000 1.007 118 E CA 0.604 57.022 56.400 0.030 0.000 0.845 118 E CB -0.103 29.614 29.700 0.028 0.000 0.766 118 E HN 0.628 nan 8.360 nan 0.000 0.507 119 A N 1.079 123.917 122.820 0.030 0.000 1.902 119 A HA -0.126 4.204 4.320 0.018 0.000 0.217 119 A C 2.274 179.872 177.584 0.023 0.000 1.181 119 A CA 2.196 54.249 52.037 0.026 0.000 0.623 119 A CB -0.380 18.638 19.000 0.029 0.000 0.818 119 A HN 0.341 nan 8.150 nan 0.000 0.443 120 T N -5.305 109.265 114.554 0.026 0.000 3.040 120 T HA 0.437 4.797 4.350 0.018 0.000 0.266 120 T C 1.119 175.830 174.700 0.019 0.000 1.005 120 T CA 0.965 63.078 62.100 0.022 0.000 0.906 120 T CB 0.138 69.022 68.868 0.027 0.000 1.082 120 T HN 1.708 nan 8.240 nan 0.000 0.531 121 G N 1.856 110.668 108.800 0.019 0.000 2.323 121 G HA2 -0.244 3.726 3.960 0.018 0.000 0.292 121 G HA3 -0.244 3.726 3.960 0.018 0.000 0.292 121 G C -0.266 174.640 174.900 0.010 0.000 1.040 121 G CA 0.407 45.515 45.100 0.014 0.000 0.942 121 G HN 0.709 nan 8.290 nan 0.000 0.506 122 K N -0.553 119.858 120.400 0.018 0.000 2.480 122 K HA 0.630 4.961 4.320 0.018 0.000 0.258 122 K C 0.637 177.253 176.600 0.027 0.000 0.990 122 K CA -0.406 55.891 56.287 0.016 0.000 0.857 122 K CB 1.406 33.919 32.500 0.023 0.000 1.384 122 K HN 0.279 nan 8.250 nan 0.000 0.446 123 T N -1.049 113.518 114.554 0.023 0.000 2.903 123 T HA 0.090 4.451 4.350 0.018 0.000 0.314 123 T C 0.670 175.410 174.700 0.066 0.000 1.078 123 T CA -0.176 61.948 62.100 0.041 0.000 1.114 123 T CB 0.534 69.437 68.868 0.058 0.000 0.987 123 T HN 0.504 nan 8.240 nan 0.000 0.548 124 K N 0.918 121.354 120.400 0.061 0.000 2.487 124 K HA 0.247 4.578 4.320 0.018 0.000 0.192 124 K C 1.672 178.421 176.600 0.247 0.000 1.027 124 K CA 0.406 56.793 56.287 0.167 0.000 1.054 124 K CB -0.104 32.566 32.500 0.283 0.000 0.824 124 K HN 1.014 nan 8.250 nan 0.000 0.510 125 G N 1.657 110.563 108.800 0.176 0.000 2.194 125 G HA2 -0.263 3.707 3.960 0.018 0.000 0.236 125 G HA3 -0.263 3.707 3.960 0.018 0.000 0.236 125 G C -0.001 175.053 174.900 0.258 0.000 0.987 125 G CA 0.213 45.442 45.100 0.215 0.000 0.635 125 G HN 0.383 nan 8.290 nan 0.000 0.520 126 F N 0.108 120.065 119.950 0.011 0.000 2.611 126 F HA 0.895 5.382 4.527 -0.066 0.000 0.324 126 F C -0.445 175.207 175.800 -0.247 0.000 1.061 126 F CA -1.450 56.493 58.000 -0.095 0.000 0.954 126 F CB 1.457 40.373 39.000 -0.139 0.000 1.301 126 F HN 0.437 nan 8.300 nan 0.000 0.482 127 L N -0.313 120.632 121.223 -0.464 0.000 2.469 127 L HA 0.739 5.090 4.340 0.018 0.000 0.256 127 L C -2.020 174.497 176.870 -0.589 0.000 1.006 127 L CA -0.939 53.449 54.840 -0.754 0.000 0.832 127 L CB 2.218 43.689 42.059 -0.979 0.000 1.421 127 L HN 0.679 nan 8.230 nan 0.000 0.410 128 F N 0.819 120.666 119.950 -0.171 0.000 2.450 128 F HA 0.764 5.375 4.527 0.140 0.000 0.332 128 F C -0.020 175.763 175.800 -0.028 0.000 1.093 128 F CA -0.815 57.182 58.000 -0.005 0.000 1.003 128 F CB 2.220 41.259 39.000 0.064 0.000 1.151 128 F HN 0.146 nan 8.300 nan 0.000 0.474 129 V N 2.004 122.042 119.914 0.206 0.000 2.482 129 V HA 0.238 4.369 4.120 0.018 0.000 0.295 129 V C -0.423 175.674 176.094 0.005 0.000 1.026 129 V CA -1.029 61.320 62.300 0.082 0.000 0.856 129 V CB 1.615 33.452 31.823 0.023 0.000 1.001 129 V HN 0.766 nan 8.190 nan 0.000 0.424 130 E N 3.979 124.117 120.200 -0.104 0.000 1.996 130 E HA 0.257 4.617 4.350 0.018 0.000 0.280 130 E C -0.431 176.006 176.600 -0.271 0.000 1.092 130 E CA -0.428 55.701 56.400 -0.452 0.000 0.862 130 E CB 0.560 29.989 29.700 -0.452 0.000 1.066 130 E HN 0.792 nan 8.360 nan 0.000 0.396 131 C N 2.641 121.789 119.300 -0.254 0.000 2.480 131 C HA 0.279 4.749 4.460 0.018 0.000 0.358 131 C C 2.037 176.949 174.990 -0.130 0.000 1.309 131 C CA -0.183 58.753 59.018 -0.137 0.000 2.465 131 C CB 0.727 28.408 27.740 -0.099 0.000 2.379 131 C HN 0.979 nan 8.230 nan 0.000 0.642 132 G N 0.227 108.984 108.800 -0.070 0.000 2.471 132 G HA2 0.214 4.185 3.960 0.018 0.000 0.219 132 G HA3 0.214 4.185 3.960 0.018 0.000 0.219 132 G C 0.420 175.290 174.900 -0.050 0.000 1.125 132 G CA 1.336 46.405 45.100 -0.052 0.000 0.775 132 G HN 1.056 nan 8.290 nan 0.000 0.548 133 S N -2.701 112.968 115.700 -0.052 0.000 2.669 133 S HA 0.300 4.780 4.470 0.018 0.000 0.266 133 S C 0.756 175.338 174.600 -0.031 0.000 1.149 133 S CA 0.068 58.247 58.200 -0.036 0.000 0.842 133 S CB 0.571 63.761 63.200 -0.018 0.000 1.160 133 S HN -0.053 nan 8.310 nan 0.000 0.487 134 M N 1.227 120.820 119.600 -0.013 0.000 2.117 134 M HA -0.074 4.416 4.480 0.018 0.000 0.262 134 M C 1.776 178.072 176.300 -0.007 0.000 1.065 134 M CA 2.482 57.780 55.300 -0.004 0.000 1.114 134 M CB -0.780 31.824 32.600 0.006 0.000 1.361 134 M HN 0.825 nan 8.290 nan 0.000 0.408 135 N N 0.950 119.646 118.700 -0.006 0.000 2.166 135 N HA -0.191 4.560 4.740 0.018 0.000 0.186 135 N C 1.130 176.636 175.510 -0.006 0.000 1.019 135 N CA 1.927 54.974 53.050 -0.005 0.000 0.856 135 N CB -0.333 38.153 38.487 -0.002 0.000 0.993 135 N HN 0.396 nan 8.380 nan 0.000 0.426 136 D N -0.178 120.217 120.400 -0.010 0.000 2.144 136 D HA -0.040 4.610 4.640 0.018 0.000 0.200 136 D C 1.709 177.998 176.300 -0.018 0.000 0.978 136 D CA 1.150 55.145 54.000 -0.008 0.000 0.833 136 D CB -0.365 40.428 40.800 -0.012 0.000 0.961 136 D HN 0.399 nan 8.370 nan 0.000 0.470 137 A N 1.208 124.010 122.820 -0.030 0.000 1.898 137 A HA -0.181 4.150 4.320 0.018 0.000 0.216 137 A C 2.068 179.630 177.584 -0.037 0.000 1.181 137 A CA 1.280 53.292 52.037 -0.042 0.000 0.620 137 A CB -0.276 18.705 19.000 -0.031 0.000 0.819 137 A HN 0.128 nan 8.150 nan 0.000 0.442 138 K N -0.267 120.119 120.400 -0.023 0.000 2.155 138 K HA -0.045 4.286 4.320 0.018 0.000 0.203 138 K C 1.949 178.538 176.600 -0.019 0.000 1.052 138 K CA 1.219 57.491 56.287 -0.024 0.000 0.948 138 K CB -0.095 32.395 32.500 -0.016 0.000 0.728 138 K HN 0.395 nan 8.250 nan 0.000 0.448 139 K N 0.778 121.174 120.400 -0.007 0.000 2.097 139 K HA -0.026 4.304 4.320 0.018 0.000 0.205 139 K C 2.053 178.672 176.600 0.032 0.000 1.050 139 K CA 0.979 57.270 56.287 0.006 0.000 0.938 139 K CB -0.023 32.486 32.500 0.015 0.000 0.718 139 K HN 0.106 nan 8.250 nan 0.000 0.442 140 I N 0.998 121.590 120.570 0.038 0.000 2.252 140 I HA -0.254 3.927 4.170 0.018 0.000 0.245 140 I C 2.226 178.399 176.117 0.094 0.000 1.102 140 I CA 1.170 62.527 61.300 0.095 0.000 1.385 140 I CB -0.260 37.682 38.000 -0.096 0.000 1.064 140 I HN 0.100 nan 8.210 nan 0.000 0.414 141 I N 0.919 121.477 120.570 -0.020 0.000 2.226 141 I HA -0.312 3.869 4.170 0.018 0.000 0.245 141 I C 2.649 178.773 176.117 0.011 0.000 1.100 141 I CA 1.411 62.692 61.300 -0.032 0.000 1.374 141 I CB -0.441 37.500 38.000 -0.098 0.000 1.057 141 I HN 0.222 nan 8.210 nan 0.000 0.413 142 K N 0.807 121.200 120.400 -0.011 0.000 2.152 142 K HA -0.155 4.176 4.320 0.018 0.000 0.206 142 K C 1.983 178.556 176.600 -0.045 0.000 1.048 142 K CA 1.707 57.982 56.287 -0.020 0.000 0.933 142 K CB 0.083 32.567 32.500 -0.027 0.000 0.721 142 K HN 0.195 nan 8.250 nan 0.000 0.447 143 S N -0.692 114.960 115.700 -0.080 0.000 2.470 143 S HA 0.111 4.591 4.470 0.018 0.000 0.222 143 S C 0.952 175.272 174.600 -0.466 0.000 1.024 143 S CA 0.230 58.250 58.200 -0.299 0.000 0.931 143 S CB 0.108 63.049 63.200 -0.431 0.000 0.791 143 S HN 0.264 nan 8.310 nan 0.000 0.513 144 F N -0.256 119.680 119.950 -0.024 0.000 2.752 144 F HA 0.330 4.886 4.527 0.049 0.000 0.310 144 F C 0.763 176.520 175.800 -0.071 0.000 1.097 144 F CA -0.655 57.331 58.000 -0.022 0.000 1.238 144 F CB -0.106 38.897 39.000 0.005 0.000 1.061 144 F HN 0.109 nan 8.300 nan 0.000 0.591 145 H N 0.387 119.447 119.070 -0.017 0.000 3.046 145 H HA 0.391 4.948 4.556 0.002 0.000 0.303 145 H C 1.212 176.443 175.328 -0.160 0.000 1.002 145 H CA 0.710 56.687 56.048 -0.119 0.000 1.460 145 H CB 0.320 30.004 29.762 -0.129 0.000 1.493 145 H HN 0.424 nan 8.280 nan 0.000 0.559 146 G N 4.092 112.423 108.800 -0.782 0.000 2.225 146 G HA2 -0.268 3.703 3.960 0.018 0.000 0.254 146 G HA3 -0.268 3.703 3.960 0.018 0.000 0.254 146 G C 0.248 174.890 174.900 -0.429 0.000 0.988 146 G CA 0.213 44.887 45.100 -0.710 0.000 0.625 146 G HN 0.601 nan 8.290 nan 0.000 0.527 147 K N 0.602 120.839 120.400 -0.272 0.000 2.219 147 K HA 0.419 4.750 4.320 0.018 0.000 0.258 147 K C 0.708 177.239 176.600 -0.115 0.000 1.008 147 K CA -0.367 55.839 56.287 -0.134 0.000 0.928 147 K CB 0.485 32.958 32.500 -0.046 0.000 0.983 147 K HN 0.358 nan 8.250 nan 0.000 0.484 148 R N 1.928 122.400 120.500 -0.048 0.000 2.207 148 R HA 0.088 4.439 4.340 0.018 0.000 0.334 148 R C 1.272 177.601 176.300 0.048 0.000 1.013 148 R CA -0.398 55.697 56.100 -0.009 0.000 0.858 148 R CB 0.627 30.926 30.300 -0.002 0.000 1.094 148 R HN 0.371 nan 8.270 nan 0.000 0.457 149 L N 2.825 124.092 121.223 0.074 0.000 2.017 149 L HA -0.158 4.192 4.340 0.018 0.000 0.208 149 L C 0.311 177.222 176.870 0.069 0.000 1.073 149 L CA 2.152 57.041 54.840 0.081 0.000 0.745 149 L CB -0.180 41.916 42.059 0.062 0.000 0.894 149 L HN 0.763 nan 8.230 nan 0.000 0.432 150 D N -4.160 116.299 120.400 0.099 0.000 3.057 150 D HA 0.128 4.779 4.640 0.018 0.000 0.328 150 D C 0.631 176.984 176.300 0.089 0.000 1.317 150 D CA -0.208 53.847 54.000 0.091 0.000 0.973 150 D CB -0.067 40.798 40.800 0.107 0.000 1.424 150 D HN -0.114 nan 8.370 nan 0.000 0.569 151 L N -0.176 121.090 121.223 0.071 0.000 2.083 151 L HA 0.106 4.457 4.340 0.018 0.000 0.209 151 L C 1.616 178.497 176.870 0.019 0.000 1.083 151 L CA 1.858 56.721 54.840 0.039 0.000 0.752 151 L CB -0.521 41.555 42.059 0.028 0.000 0.899 151 L HN 0.447 nan 8.230 nan 0.000 0.433 152 K N -1.945 118.467 120.400 0.019 0.000 2.379 152 K HA 0.115 4.446 4.320 0.018 0.000 0.194 152 K C -0.456 175.933 176.600 -0.352 0.000 1.031 152 K CA 0.094 56.287 56.287 -0.157 0.000 1.037 152 K CB 0.137 32.505 32.500 -0.220 0.000 0.824 152 K HN 0.384 nan 8.250 nan 0.000 0.516 153 H N -0.247 118.843 119.070 0.033 0.000 2.600 153 H HA 0.349 4.916 4.556 0.017 0.000 0.357 153 H C -1.018 174.321 175.328 0.018 0.000 1.106 153 H CA -0.796 55.278 56.048 0.043 0.000 1.193 153 H CB 1.743 31.533 29.762 0.047 0.000 1.594 153 H HN -0.146 nan 8.280 nan 0.000 0.526 154 R N 3.347 123.917 120.500 0.116 0.000 2.513 154 R HA 0.438 4.788 4.340 0.018 0.000 0.301 154 R C -1.369 174.822 176.300 -0.180 0.000 0.968 154 R CA -0.682 55.380 56.100 -0.063 0.000 0.872 154 R CB 1.069 31.304 30.300 -0.108 0.000 1.177 154 R HN 0.576 nan 8.270 nan 0.000 0.444 155 L N 4.572 125.626 121.223 -0.281 0.000 2.375 155 L HA 0.471 4.821 4.340 0.018 0.000 0.271 155 L C -0.840 175.667 176.870 -0.606 0.000 1.107 155 L CA -0.421 54.295 54.840 -0.206 0.000 0.806 155 L CB 0.806 42.868 42.059 0.005 0.000 1.146 155 L HN 0.570 nan 8.230 nan 0.000 0.447 156 F N 3.125 123.089 119.950 0.024 0.000 2.612 156 F HA 0.418 4.939 4.527 -0.012 0.000 0.332 156 F C -0.661 175.128 175.800 -0.018 0.000 1.167 156 F CA -0.532 57.441 58.000 -0.045 0.000 0.970 156 F CB 1.390 40.427 39.000 0.062 0.000 1.234 156 F HN 0.098 nan 8.300 nan 0.000 0.453 157 L N 4.387 125.679 121.223 0.114 0.000 2.309 157 L HA 0.565 4.916 4.340 0.018 0.000 0.282 157 L C -0.943 175.673 176.870 -0.423 0.000 1.036 157 L CA -0.881 53.911 54.840 -0.080 0.000 0.806 157 L CB 0.776 42.787 42.059 -0.080 0.000 1.220 157 L HN 0.412 nan 8.230 nan 0.000 0.429 158 Y N -0.425 119.916 120.300 0.069 0.000 2.545 158 Y HA 0.453 4.999 4.550 -0.007 0.000 0.348 158 Y C 0.362 176.279 175.900 0.029 0.000 1.002 158 Y CA -1.085 57.026 58.100 0.018 0.000 1.039 158 Y CB 1.773 40.257 38.460 0.040 0.000 1.271 158 Y HN 0.387 nan 8.280 nan 0.000 0.467 159 T N 3.898 118.555 114.554 0.172 0.000 2.784 159 T HA 0.112 4.472 4.350 0.018 0.000 0.291 159 T C 0.137 174.927 174.700 0.151 0.000 0.942 159 T CA -0.143 62.033 62.100 0.127 0.000 1.161 159 T CB -0.115 68.802 68.868 0.082 0.000 0.885 159 T HN 0.496 nan 8.240 nan 0.000 0.534 160 M N 4.452 124.159 119.600 0.179 0.000 2.248 160 M HA 0.103 4.594 4.480 0.018 0.000 0.345 160 M C 0.300 176.660 176.300 0.100 0.000 1.243 160 M CA 0.046 55.453 55.300 0.179 0.000 1.090 160 M CB 0.322 33.069 32.600 0.244 0.000 1.683 160 M HN 0.343 nan 8.290 nan 0.000 0.450 161 K N 0.000 120.438 120.400 0.063 0.000 2.780 161 K HA 0.000 4.331 4.320 0.018 0.000 0.191 161 K CA 0.000 56.299 56.287 0.020 0.000 0.838 161 K CB 0.000 32.505 32.500 0.008 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543