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 1lxn_1_D DATA FIRST_RESID 3002 DATA SEQUENCE ITAELTVIPL GTCSTSLSSY VAAAVEALKK LNVRYEISGX GTLLEAEDLD DATA SEQUENCE ELXEAVKAAH EAVLQAGSDR VYTTLKIDDR RDADRGLRDK VESVKEKI 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 3002 I HA 0.000 nan 4.170 nan 0.000 0.288 3002 I C 0.000 176.122 176.117 0.008 0.000 1.063 3002 I CA 0.000 61.303 61.300 0.006 0.000 1.566 3002 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3003 T N 4.067 118.625 114.554 0.008 0.000 2.895 3003 T HA 0.941 5.291 4.350 0.000 0.000 0.283 3003 T C -0.600 174.107 174.700 0.011 0.000 1.014 3003 T CA -0.050 62.056 62.100 0.011 0.000 1.037 3003 T CB 1.499 70.373 68.868 0.009 0.000 1.006 3003 T HN 0.841 nan 8.240 nan 0.000 0.468 3004 A N 3.170 125.999 122.820 0.016 0.000 2.581 3004 A HA 0.774 5.094 4.320 0.000 0.000 0.290 3004 A C -1.344 176.252 177.584 0.020 0.000 1.119 3004 A CA -0.785 51.260 52.037 0.014 0.000 0.670 3004 A CB 1.533 20.539 19.000 0.010 0.000 1.280 3004 A HN 0.801 nan 8.150 nan 0.000 0.425 3005 E N -0.124 120.084 120.200 0.014 0.000 2.275 3005 E HA 0.592 4.942 4.350 0.000 0.000 0.270 3005 E C -2.216 174.390 176.600 0.010 0.000 0.882 3005 E CA -0.573 55.838 56.400 0.019 0.000 0.758 3005 E CB 1.840 31.551 29.700 0.018 0.000 1.195 3005 E HN 0.737 nan 8.360 nan 0.000 0.419 3006 L N 3.291 124.522 121.223 0.014 0.000 2.385 3006 L HA 0.599 4.939 4.340 0.000 0.000 0.273 3006 L C -1.425 175.449 176.870 0.008 0.000 0.990 3006 L CA 0.003 54.845 54.840 0.002 0.000 0.821 3006 L CB 2.284 44.343 42.059 0.000 0.000 1.279 3006 L HN 0.542 nan 8.230 nan 0.000 0.412 3007 T N 4.360 118.914 114.554 0.001 0.000 2.841 3007 T HA 0.668 5.018 4.350 0.000 0.000 0.285 3007 T C -1.115 173.593 174.700 0.014 0.000 0.991 3007 T CA -0.401 61.709 62.100 0.017 0.000 0.966 3007 T CB 1.573 70.459 68.868 0.031 0.000 0.962 3007 T HN 0.336 nan 8.240 nan 0.000 0.438 3008 V N 5.239 125.170 119.914 0.030 0.000 2.443 3008 V HA 0.546 4.666 4.120 0.000 0.000 0.293 3008 V C -0.532 175.584 176.094 0.037 0.000 1.021 3008 V CA -0.743 61.577 62.300 0.034 0.000 0.848 3008 V CB 1.208 33.046 31.823 0.026 0.000 0.998 3008 V HN 0.800 nan 8.190 nan 0.000 0.424 3009 I N 7.125 127.729 120.570 0.058 0.000 2.418 3009 I HA 0.433 4.603 4.170 0.000 0.000 0.287 3009 I C -2.509 173.590 176.117 -0.031 0.000 1.008 3009 I CA -2.069 59.255 61.300 0.040 0.000 1.104 3009 I CB 3.019 41.085 38.000 0.110 0.000 1.264 3009 I HN 0.385 nan 8.210 nan 0.000 0.438 3010 P HA 0.248 nan 4.420 nan 0.000 0.282 3010 P C -1.064 176.118 177.300 -0.196 0.000 1.262 3010 P CA -0.357 62.559 63.100 -0.307 0.000 0.773 3010 P CB 1.440 32.674 31.700 -0.776 0.000 0.879 3011 L N 3.162 124.303 121.223 -0.137 0.000 2.322 3011 L HA 0.550 4.890 4.340 0.000 0.000 0.279 3011 L C 1.560 178.373 176.870 -0.094 0.000 1.036 3011 L CA 0.663 55.445 54.840 -0.098 0.000 0.807 3011 L CB 0.409 42.427 42.059 -0.070 0.000 1.226 3011 L HN 0.792 nan 8.230 nan 0.000 0.433 3012 G N 1.280 110.036 108.800 -0.074 0.000 2.143 3012 G HA2 -0.273 3.687 3.960 0.000 0.000 0.249 3012 G HA3 -0.273 3.687 3.960 0.000 0.000 0.249 3012 G C 0.575 175.447 174.900 -0.047 0.000 0.981 3012 G CA 0.351 45.419 45.100 -0.054 0.000 0.665 3012 G HN 0.637 nan 8.290 nan 0.000 0.528 3013 T N -0.309 114.208 114.554 -0.062 0.000 2.900 3013 T HA 0.267 4.617 4.350 0.000 0.000 0.307 3013 T C 1.415 176.118 174.700 0.004 0.000 1.065 3013 T CA 0.678 62.760 62.100 -0.031 0.000 1.105 3013 T CB 0.700 69.540 68.868 -0.047 0.000 0.979 3013 T HN 0.382 nan 8.240 nan 0.000 0.544 3014 C N 3.097 122.415 119.300 0.030 0.000 2.396 3014 C HA 0.534 4.994 4.460 0.000 0.000 0.334 3014 C C 1.028 176.037 174.990 0.032 0.000 1.313 3014 C CA -0.436 58.597 59.018 0.025 0.000 1.719 3014 C CB -2.023 25.731 27.740 0.025 0.000 1.893 3014 C HN 0.772 nan 8.230 nan 0.000 0.589 3015 S N -0.629 115.095 115.700 0.040 0.000 2.537 3015 S HA 0.345 4.815 4.470 0.000 0.000 0.271 3015 S C 0.748 175.372 174.600 0.040 0.000 1.148 3015 S CA 0.119 58.344 58.200 0.041 0.000 0.868 3015 S CB 1.166 64.400 63.200 0.056 0.000 1.115 3015 S HN 0.436 nan 8.310 nan 0.000 0.461 3016 T N 0.399 114.971 114.554 0.030 0.000 3.113 3016 T HA 0.209 4.559 4.350 0.000 0.000 0.256 3016 T C 0.541 175.264 174.700 0.038 0.000 1.131 3016 T CA 0.125 62.241 62.100 0.026 0.000 1.074 3016 T CB -0.186 68.692 68.868 0.016 0.000 0.944 3016 T HN 0.358 nan 8.240 nan 0.000 0.516 3017 S N 1.579 117.307 115.700 0.047 0.000 2.439 3017 S HA 0.472 4.942 4.470 0.000 0.000 0.282 3017 S C 0.706 175.361 174.600 0.092 0.000 1.170 3017 S CA -0.631 57.600 58.200 0.053 0.000 1.054 3017 S CB 0.605 63.828 63.200 0.037 0.000 0.956 3017 S HN 0.382 nan 8.310 nan 0.000 0.490 3018 L N 2.159 123.441 121.223 0.098 0.000 2.766 3018 L HA 0.139 4.479 4.340 0.000 0.000 0.242 3018 L C 2.030 178.987 176.870 0.144 0.000 1.136 3018 L CA -0.019 54.921 54.840 0.167 0.000 0.933 3018 L CB -0.242 41.888 42.059 0.118 0.000 1.241 3018 L HN 0.508 nan 8.230 nan 0.000 0.522 3019 S N 0.731 116.476 115.700 0.075 0.000 2.378 3019 S HA -0.260 4.210 4.470 0.000 0.000 0.229 3019 S C 2.208 176.821 174.600 0.022 0.000 1.052 3019 S CA 2.283 60.508 58.200 0.043 0.000 1.084 3019 S CB -0.155 63.058 63.200 0.021 0.000 0.950 3019 S HN 0.456 nan 8.310 nan 0.000 0.440 3020 S N 0.069 115.752 115.700 -0.028 0.000 2.374 3020 S HA -0.131 4.339 4.470 0.000 0.000 0.227 3020 S C 1.667 176.193 174.600 -0.123 0.000 1.037 3020 S CA 1.508 59.635 58.200 -0.120 0.000 1.024 3020 S CB -0.503 62.551 63.200 -0.243 0.000 0.861 3020 S HN 0.540 nan 8.310 nan 0.000 0.456 3021 Y N 1.267 121.559 120.300 -0.013 0.000 2.200 3021 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 3021 Y C 2.518 178.405 175.900 -0.022 0.000 1.137 3021 Y CA 0.499 58.587 58.100 -0.020 0.000 1.163 3021 Y CB -0.823 37.626 38.460 -0.018 0.000 0.988 3021 Y HN 0.049 nan 8.280 nan 0.000 0.518 3022 V N -0.416 119.584 119.914 0.143 0.000 2.427 3022 V HA -0.293 3.827 4.120 0.000 0.000 0.248 3022 V C 2.466 178.575 176.094 0.025 0.000 1.051 3022 V CA 1.555 63.897 62.300 0.070 0.000 1.048 3022 V CB -1.367 30.491 31.823 0.059 0.000 0.666 3022 V HN 0.442 nan 8.190 nan 0.000 0.456 3023 A N 0.170 122.998 122.820 0.014 0.000 1.933 3023 A HA -0.079 4.241 4.320 0.000 0.000 0.218 3023 A C 2.413 179.981 177.584 -0.027 0.000 1.175 3023 A CA 1.916 53.946 52.037 -0.012 0.000 0.628 3023 A CB -0.667 18.323 19.000 -0.016 0.000 0.814 3023 A HN 0.560 nan 8.150 nan 0.000 0.444 3024 A N -0.256 122.554 122.820 -0.017 0.000 1.969 3024 A HA 0.214 4.534 4.320 0.000 0.000 0.218 3024 A C 2.437 180.009 177.584 -0.020 0.000 1.169 3024 A CA 1.866 53.892 52.037 -0.019 0.000 0.635 3024 A CB -0.807 18.190 19.000 -0.005 0.000 0.810 3024 A HN 0.944 nan 8.150 nan 0.000 0.445 3025 A N -0.511 122.302 122.820 -0.011 0.000 1.873 3025 A HA 0.039 4.359 4.320 0.000 0.000 0.215 3025 A C 2.205 179.736 177.584 -0.089 0.000 1.186 3025 A CA 1.685 53.705 52.037 -0.029 0.000 0.616 3025 A CB -0.918 18.076 19.000 -0.009 0.000 0.823 3025 A HN 0.368 nan 8.150 nan 0.000 0.442 3026 V N 0.117 119.958 119.914 -0.121 0.000 2.343 3026 V HA -0.231 3.889 4.120 0.000 0.000 0.247 3026 V C 2.553 178.491 176.094 -0.261 0.000 1.051 3026 V CA 2.347 64.491 62.300 -0.260 0.000 1.036 3026 V CB -0.792 30.896 31.823 -0.226 0.000 0.654 3026 V HN 0.684 nan 8.190 nan 0.000 0.451 3027 E N 0.810 120.930 120.200 -0.132 0.000 2.171 3027 E HA -0.219 4.131 4.350 0.000 0.000 0.197 3027 E C 2.080 178.631 176.600 -0.081 0.000 0.997 3027 E CA 1.597 57.947 56.400 -0.084 0.000 0.810 3027 E CB -0.428 29.245 29.700 -0.044 0.000 0.738 3027 E HN 0.565 nan 8.360 nan 0.000 0.467 3028 A N -0.089 122.681 122.820 -0.083 0.000 1.968 3028 A HA -0.065 4.255 4.320 0.000 0.000 0.217 3028 A C 2.182 179.720 177.584 -0.076 0.000 1.169 3028 A CA 1.031 53.033 52.037 -0.059 0.000 0.638 3028 A CB -0.475 18.501 19.000 -0.040 0.000 0.812 3028 A HN 0.322 nan 8.150 nan 0.000 0.446 3029 L N -0.666 120.467 121.223 -0.149 0.000 2.093 3029 L HA -0.159 4.181 4.340 0.000 0.000 0.208 3029 L C 2.517 179.335 176.870 -0.087 0.000 1.085 3029 L CA 1.324 56.066 54.840 -0.163 0.000 0.755 3029 L CB -0.420 41.423 42.059 -0.360 0.000 0.904 3029 L HN 0.326 nan 8.230 nan 0.000 0.435 3030 K N 0.510 120.852 120.400 -0.096 0.000 2.057 3030 K HA -0.193 4.127 4.320 0.000 0.000 0.207 3030 K C 2.110 178.735 176.600 0.041 0.000 1.049 3030 K CA 1.323 57.642 56.287 0.053 0.000 0.931 3030 K CB -0.136 32.405 32.500 0.068 0.000 0.714 3030 K HN 0.243 nan 8.250 nan 0.000 0.440 3031 K N 0.777 121.182 120.400 0.008 0.000 2.211 3031 K HA -0.086 4.234 4.320 0.000 0.000 0.204 3031 K C 1.720 178.330 176.600 0.016 0.000 1.047 3031 K CA 0.935 57.228 56.287 0.011 0.000 0.935 3031 K CB -0.013 32.487 32.500 -0.000 0.000 0.728 3031 K HN 0.117 nan 8.250 nan 0.000 0.452 3032 L N 0.351 121.583 121.223 0.015 0.000 2.611 3032 L HA 0.082 4.422 4.340 0.000 0.000 0.229 3032 L C -0.418 176.474 176.870 0.036 0.000 1.137 3032 L CA -0.252 54.600 54.840 0.020 0.000 0.901 3032 L CB -0.395 41.671 42.059 0.012 0.000 1.098 3032 L HN 0.211 nan 8.230 nan 0.000 0.456 3033 N N 0.435 119.167 118.700 0.054 0.000 2.688 3033 N HA -0.161 4.579 4.740 0.000 0.000 0.258 3033 N C -0.395 175.164 175.510 0.081 0.000 1.016 3033 N CA 0.795 53.888 53.050 0.072 0.000 0.747 3033 N CB -0.821 37.694 38.487 0.046 0.000 0.895 3033 N HN 0.293 nan 8.380 nan 0.000 0.543 3034 V N -2.085 117.901 119.914 0.120 0.000 2.713 3034 V HA 0.557 4.677 4.120 0.000 0.000 0.307 3034 V C 0.702 176.909 176.094 0.188 0.000 1.052 3034 V CA -0.966 61.408 62.300 0.123 0.000 0.967 3034 V CB 1.918 33.804 31.823 0.105 0.000 1.019 3034 V HN 0.181 nan 8.190 nan 0.000 0.459 3035 R N 3.303 123.871 120.500 0.113 0.000 2.248 3035 R HA 0.520 4.860 4.340 0.000 0.000 0.328 3035 R C -0.917 175.455 176.300 0.121 0.000 1.067 3035 R CA -0.068 56.067 56.100 0.058 0.000 0.924 3035 R CB 0.478 30.786 30.300 0.014 0.000 1.013 3035 R HN 0.909 nan 8.270 nan 0.000 0.454 3036 Y N -1.221 119.082 120.300 0.005 0.000 2.609 3036 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 3036 Y C -1.010 174.894 175.900 0.006 0.000 1.058 3036 Y CA -1.494 56.610 58.100 0.006 0.000 1.055 3036 Y CB 1.809 40.274 38.460 0.007 0.000 1.292 3036 Y HN 0.466 nan 8.280 nan 0.000 0.476 3037 E N 2.361 122.635 120.200 0.123 0.000 2.287 3037 E HA 0.425 4.775 4.350 0.000 0.000 0.274 3037 E C -1.767 174.920 176.600 0.145 0.000 0.896 3037 E CA -0.665 55.758 56.400 0.038 0.000 0.788 3037 E CB 1.530 31.228 29.700 -0.003 0.000 1.244 3037 E HN 0.798 nan 8.360 nan 0.000 0.408 3038 I N 3.769 124.435 120.570 0.160 0.000 2.452 3038 I HA 0.122 4.293 4.170 0.000 0.000 0.287 3038 I C 0.530 176.692 176.117 0.075 0.000 1.079 3038 I CA 0.098 61.479 61.300 0.136 0.000 1.387 3038 I CB 0.883 38.967 38.000 0.140 0.000 1.404 3038 I HN 0.439 nan 8.210 nan 0.000 0.522 3039 S N 4.635 120.373 115.700 0.063 0.000 2.689 3039 S HA 0.747 5.217 4.470 0.000 0.000 0.306 3039 S C 0.178 174.802 174.600 0.040 0.000 1.104 3039 S CA -0.612 57.614 58.200 0.044 0.000 0.973 3039 S CB 1.654 64.877 63.200 0.038 0.000 1.121 3039 S HN 0.684 nan 8.310 nan 0.000 0.523 3043 T N -0.963 113.621 114.554 0.049 0.000 2.771 3043 T HA 0.656 5.006 4.350 0.000 0.000 0.281 3043 T C -0.318 174.427 174.700 0.075 0.000 0.982 3043 T CA -0.581 61.565 62.100 0.076 0.000 0.978 3043 T CB 1.206 70.119 68.868 0.075 0.000 0.930 3043 T HN 0.399 nan 8.240 nan 0.000 0.447 3044 L N 3.618 124.892 121.223 0.086 0.000 2.371 3044 L HA 0.572 4.912 4.340 0.000 0.000 0.272 3044 L C 0.090 177.016 176.870 0.093 0.000 1.124 3044 L CA -0.133 54.748 54.840 0.068 0.000 0.816 3044 L CB 0.670 42.758 42.059 0.049 0.000 1.129 3044 L HN 0.633 nan 8.230 nan 0.000 0.448 3045 L N 2.093 123.357 121.223 0.069 0.000 2.333 3045 L HA 0.658 4.998 4.340 0.000 0.000 0.263 3045 L C -0.520 176.379 176.870 0.048 0.000 1.014 3045 L CA -0.771 54.116 54.840 0.078 0.000 0.820 3045 L CB 2.257 44.355 42.059 0.065 0.000 1.352 3045 L HN 0.524 nan 8.230 nan 0.000 0.421 3046 E N 0.638 120.867 120.200 0.048 0.000 2.275 3046 E HA 0.755 5.105 4.350 0.000 0.000 0.270 3046 E C -1.440 175.178 176.600 0.030 0.000 0.882 3046 E CA -0.583 55.834 56.400 0.029 0.000 0.758 3046 E CB 2.780 32.492 29.700 0.020 0.000 1.195 3046 E HN 0.672 nan 8.360 nan 0.000 0.419 3047 A N 2.460 125.292 122.820 0.021 0.000 2.539 3047 A HA 0.386 4.706 4.320 0.000 0.000 0.296 3047 A C 0.092 177.683 177.584 0.012 0.000 1.073 3047 A CA -0.558 51.490 52.037 0.018 0.000 0.700 3047 A CB 1.345 20.355 19.000 0.017 0.000 1.296 3047 A HN 0.705 nan 8.150 nan 0.000 0.405 3048 E N -0.122 120.084 120.200 0.010 0.000 2.230 3048 E HA 0.028 4.378 4.350 0.000 0.000 0.192 3048 E C -0.443 176.160 176.600 0.005 0.000 0.987 3048 E CA 1.378 57.783 56.400 0.007 0.000 0.841 3048 E CB 0.120 29.824 29.700 0.007 0.000 0.783 3048 E HN 0.823 nan 8.360 nan 0.000 0.481 3049 D N -2.474 117.929 120.400 0.005 0.000 2.599 3049 D HA 0.089 4.729 4.640 0.000 0.000 0.252 3049 D C 0.545 176.846 176.300 0.001 0.000 1.232 3049 D CA -0.717 53.285 54.000 0.002 0.000 0.819 3049 D CB 0.556 41.357 40.800 0.002 0.000 1.401 3049 D HN -0.301 nan 8.370 nan 0.000 0.429 3050 L N 0.549 121.772 121.223 -0.001 0.000 2.043 3050 L HA -0.128 4.212 4.340 0.000 0.000 0.212 3050 L C 1.297 178.164 176.870 -0.005 0.000 1.075 3050 L CA 1.841 56.679 54.840 -0.004 0.000 0.752 3050 L CB -1.271 40.784 42.059 -0.006 0.000 0.891 3050 L HN 0.614 nan 8.230 nan 0.000 0.432 3051 D N -0.065 120.333 120.400 -0.004 0.000 2.104 3051 D HA -0.199 4.441 4.640 0.000 0.000 0.194 3051 D C 2.168 178.467 176.300 -0.002 0.000 0.994 3051 D CA 1.156 55.154 54.000 -0.004 0.000 0.830 3051 D CB 0.015 40.813 40.800 -0.002 0.000 0.959 3051 D HN 0.407 nan 8.370 nan 0.000 0.452 3052 E N -0.199 120.002 120.200 0.002 0.000 2.058 3052 E HA -0.139 4.211 4.350 0.000 0.000 0.194 3052 E C 1.046 177.649 176.600 0.004 0.000 0.997 3052 E CA 0.065 56.468 56.400 0.005 0.000 0.801 3052 E CB -0.043 29.663 29.700 0.009 0.000 0.746 3052 E HN 0.089 nan 8.360 nan 0.000 0.450 3056 A N 1.403 124.221 122.820 -0.002 0.000 1.877 3056 A HA -0.067 4.253 4.320 0.000 0.000 0.216 3056 A C 2.170 179.750 177.584 -0.006 0.000 1.186 3056 A CA 1.806 53.840 52.037 -0.004 0.000 0.620 3056 A CB -0.711 18.289 19.000 0.000 0.000 0.822 3056 A HN 0.146 nan 8.150 nan 0.000 0.443 3057 V N 0.512 120.421 119.914 -0.008 0.000 2.255 3057 V HA -0.311 3.809 4.120 0.000 0.000 0.247 3057 V C 2.576 178.675 176.094 0.007 0.000 1.051 3057 V CA 2.485 64.780 62.300 -0.009 0.000 1.018 3057 V CB -0.725 31.080 31.823 -0.031 0.000 0.641 3057 V HN 0.712 nan 8.190 nan 0.000 0.445 3058 K N 0.262 120.658 120.400 -0.006 0.000 2.063 3058 K HA -0.212 4.108 4.320 0.000 0.000 0.208 3058 K C 2.158 178.789 176.600 0.051 0.000 1.048 3058 K CA 1.716 58.009 56.287 0.009 0.000 0.928 3058 K CB -0.333 32.162 32.500 -0.008 0.000 0.713 3058 K HN 0.433 nan 8.250 nan 0.000 0.442 3059 A N 0.912 123.749 122.820 0.027 0.000 1.898 3059 A HA -0.062 4.258 4.320 0.000 0.000 0.216 3059 A C 2.306 179.906 177.584 0.027 0.000 1.181 3059 A CA 1.748 53.799 52.037 0.023 0.000 0.620 3059 A CB -0.697 18.305 19.000 0.004 0.000 0.819 3059 A HN 0.493 nan 8.150 nan 0.000 0.442 3060 A N -1.005 121.829 122.820 0.025 0.000 1.898 3060 A HA -0.137 4.183 4.320 0.000 0.000 0.216 3060 A C 2.013 179.628 177.584 0.052 0.000 1.181 3060 A CA 2.017 54.064 52.037 0.017 0.000 0.620 3060 A CB -0.870 18.131 19.000 0.001 0.000 0.819 3060 A HN 0.749 nan 8.150 nan 0.000 0.442 3061 H N -0.558 118.500 119.070 -0.021 0.000 2.293 3061 H HA -0.130 4.426 4.556 0.000 0.000 0.300 3061 H C 2.056 177.382 175.328 -0.004 0.000 1.082 3061 H CA 2.131 58.168 56.048 -0.017 0.000 1.308 3061 H CB -0.075 29.671 29.762 -0.026 0.000 1.375 3061 H HN 0.429 nan 8.280 nan 0.000 0.495 3062 E N 0.123 120.390 120.200 0.111 0.000 2.085 3062 E HA -0.157 4.193 4.350 0.000 0.000 0.194 3062 E C 2.249 178.850 176.600 0.000 0.000 0.994 3062 E CA 1.255 57.684 56.400 0.049 0.000 0.801 3062 E CB -0.538 29.199 29.700 0.061 0.000 0.743 3062 E HN 0.589 nan 8.360 nan 0.000 0.453 3063 A N -0.276 122.548 122.820 0.005 0.000 1.933 3063 A HA -0.149 4.171 4.320 0.000 0.000 0.218 3063 A C 2.421 180.016 177.584 0.018 0.000 1.175 3063 A CA 1.558 53.599 52.037 0.006 0.000 0.628 3063 A CB -0.507 18.494 19.000 0.002 0.000 0.814 3063 A HN 0.189 nan 8.150 nan 0.000 0.444 3064 V N -0.164 119.748 119.914 -0.003 0.000 2.548 3064 V HA -0.168 3.952 4.120 0.000 0.000 0.249 3064 V C 2.472 178.570 176.094 0.007 0.000 1.055 3064 V CA 1.498 63.823 62.300 0.042 0.000 1.065 3064 V CB -0.601 31.198 31.823 -0.040 0.000 0.681 3064 V HN 0.553 nan 8.190 nan 0.000 0.462 3065 L N -0.572 120.603 121.223 -0.080 0.000 2.056 3065 L HA -0.212 4.128 4.340 0.000 0.000 0.207 3065 L C 2.656 179.529 176.870 0.004 0.000 1.078 3065 L CA 1.609 56.410 54.840 -0.064 0.000 0.749 3065 L CB -0.483 41.528 42.059 -0.080 0.000 0.901 3065 L HN 0.355 nan 8.230 nan 0.000 0.433 3066 Q N -0.531 119.277 119.800 0.014 0.000 2.224 3066 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 3066 Q C 2.213 178.237 176.000 0.040 0.000 0.970 3066 Q CA 1.194 57.011 55.803 0.022 0.000 0.865 3066 Q CB -0.093 28.653 28.738 0.013 0.000 0.922 3066 Q HN 0.535 nan 8.270 nan 0.000 0.445 3067 A N -0.071 122.795 122.820 0.076 0.000 2.216 3067 A HA 0.124 4.444 4.320 0.000 0.000 0.214 3067 A C 1.458 179.133 177.584 0.152 0.000 1.160 3067 A CA 1.157 53.245 52.037 0.085 0.000 0.725 3067 A CB -0.220 18.843 19.000 0.106 0.000 0.784 3067 A HN 0.482 nan 8.150 nan 0.000 0.472 3068 G N -1.718 107.172 108.800 0.150 0.000 2.175 3068 G HA2 -0.129 3.831 3.960 0.000 0.000 0.182 3068 G HA3 -0.129 3.831 3.960 0.000 0.000 0.182 3068 G C 0.303 175.270 174.900 0.111 0.000 1.003 3068 G CA 0.334 45.511 45.100 0.127 0.000 0.666 3068 G HN 0.925 nan 8.290 nan 0.000 0.506 3069 S N -0.070 115.669 115.700 0.066 0.000 2.545 3069 S HA 0.500 4.970 4.470 0.000 0.000 0.275 3069 S C 0.821 175.382 174.600 -0.064 0.000 1.299 3069 S CA 0.021 58.168 58.200 -0.088 0.000 1.048 3069 S CB 0.912 63.942 63.200 -0.283 0.000 0.938 3069 S HN 0.171 nan 8.310 nan 0.000 0.496 3070 D N 2.508 122.872 120.400 -0.059 0.000 2.360 3070 D HA 0.150 4.790 4.640 0.000 0.000 0.210 3070 D C 0.387 176.665 176.300 -0.037 0.000 1.047 3070 D CA 0.394 54.373 54.000 -0.035 0.000 0.854 3070 D CB 0.253 41.041 40.800 -0.019 0.000 0.936 3070 D HN 0.450 nan 8.370 nan 0.000 0.514 3071 R N 0.663 121.126 120.500 -0.061 0.000 2.569 3071 R HA 0.331 4.671 4.340 0.000 0.000 0.293 3071 R C -1.864 174.404 176.300 -0.055 0.000 1.186 3071 R CA -0.283 55.796 56.100 -0.035 0.000 0.956 3071 R CB 1.269 31.555 30.300 -0.024 0.000 1.196 3071 R HN -0.266 nan 8.270 nan 0.000 0.444 3072 V N 4.994 124.883 119.914 -0.042 0.000 2.384 3072 V HA 0.306 4.426 4.120 0.000 0.000 0.287 3072 V C -0.909 175.260 176.094 0.125 0.000 1.020 3072 V CA -0.763 61.499 62.300 -0.064 0.000 0.850 3072 V CB 1.368 32.991 31.823 -0.333 0.000 0.987 3072 V HN 0.582 nan 8.190 nan 0.000 0.436 3073 Y N 3.731 124.027 120.300 -0.007 0.000 2.353 3073 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 3073 Y C 0.291 176.228 175.900 0.062 0.000 0.972 3073 Y CA -0.168 57.953 58.100 0.035 0.000 1.157 3073 Y CB 1.356 39.817 38.460 0.001 0.000 1.157 3073 Y HN 0.654 nan 8.280 nan 0.000 0.495 3074 T N 4.867 119.280 114.554 -0.235 0.000 2.807 3074 T HA 0.439 4.789 4.350 0.000 0.000 0.279 3074 T C -0.732 173.756 174.700 -0.354 0.000 0.993 3074 T CA -0.583 61.413 62.100 -0.174 0.000 0.970 3074 T CB 1.192 70.099 68.868 0.065 0.000 0.950 3074 T HN 0.573 nan 8.240 nan 0.000 0.441 3075 T N 3.505 117.918 114.554 -0.235 0.000 2.824 3075 T HA 0.646 4.996 4.350 0.000 0.000 0.282 3075 T C -1.230 173.414 174.700 -0.094 0.000 0.993 3075 T CA -0.563 61.422 62.100 -0.192 0.000 0.967 3075 T CB 1.170 69.954 68.868 -0.139 0.000 0.960 3075 T HN 0.341 nan 8.240 nan 0.000 0.441 3076 L N 3.399 124.572 121.223 -0.083 0.000 2.409 3076 L HA 0.627 4.967 4.340 0.000 0.000 0.272 3076 L C -1.035 175.814 176.870 -0.036 0.000 0.980 3076 L CA -0.438 54.372 54.840 -0.050 0.000 0.826 3076 L CB 1.430 43.457 42.059 -0.054 0.000 1.268 3076 L HN 0.450 nan 8.230 nan 0.000 0.407 3077 K N 6.057 126.445 120.400 -0.019 0.000 2.274 3077 K HA 0.661 4.981 4.320 0.000 0.000 0.262 3077 K C -1.246 175.350 176.600 -0.007 0.000 0.961 3077 K CA -0.353 55.927 56.287 -0.011 0.000 0.833 3077 K CB 1.708 34.206 32.500 -0.003 0.000 1.102 3077 K HN 0.550 nan 8.250 nan 0.000 0.436 3078 I N 2.055 122.620 120.570 -0.008 0.000 2.389 3078 I HA 0.172 4.342 4.170 0.000 0.000 0.288 3078 I C -0.797 175.319 176.117 -0.003 0.000 0.999 3078 I CA -0.732 60.564 61.300 -0.005 0.000 1.129 3078 I CB 1.710 39.705 38.000 -0.009 0.000 1.288 3078 I HN 0.494 nan 8.210 nan 0.000 0.444 3079 D N 5.641 126.041 120.400 0.000 0.000 2.460 3079 D HA 0.161 4.801 4.640 0.000 0.000 0.232 3079 D C -0.969 175.332 176.300 0.001 0.000 1.079 3079 D CA -0.196 53.804 54.000 0.001 0.000 0.864 3079 D CB 0.945 41.747 40.800 0.003 0.000 1.048 3079 D HN 0.325 nan 8.370 nan 0.000 0.523 3080 D N 3.206 123.606 120.400 -0.000 0.000 2.485 3080 D HA 0.161 4.801 4.640 0.000 0.000 0.229 3080 D C -0.574 175.726 176.300 -0.000 0.000 1.101 3080 D CA -0.519 53.481 54.000 -0.000 0.000 0.906 3080 D CB 0.278 41.077 40.800 -0.002 0.000 1.019 3080 D HN 0.242 nan 8.370 nan 0.000 0.516 3081 R N 3.149 123.649 120.500 0.001 0.000 2.207 3081 R HA 0.297 4.637 4.340 0.000 0.000 0.334 3081 R C 0.915 177.215 176.300 0.000 0.000 1.013 3081 R CA -0.513 55.587 56.100 0.001 0.000 0.858 3081 R CB 0.629 30.930 30.300 0.001 0.000 1.094 3081 R HN 0.192 nan 8.270 nan 0.000 0.457 3082 R N 1.841 122.341 120.500 0.000 0.000 2.265 3082 R HA -0.008 4.332 4.340 0.000 0.000 0.194 3082 R C 0.267 176.567 176.300 -0.000 0.000 0.931 3082 R CA 0.477 56.577 56.100 -0.000 0.000 1.032 3082 R CB 0.342 30.642 30.300 -0.000 0.000 0.980 3082 R HN 0.678 nan 8.270 nan 0.000 0.497 3083 D N -0.146 120.254 120.400 0.000 0.000 2.325 3083 D HA 0.203 4.843 4.640 0.000 0.000 0.225 3083 D C 0.048 176.348 176.300 0.000 0.000 1.096 3083 D CA -0.103 53.897 54.000 0.000 0.000 0.844 3083 D CB 0.386 41.186 40.800 -0.000 0.000 0.925 3083 D HN 0.045 nan 8.370 nan 0.000 0.513 3084 A N -0.232 122.588 122.820 0.000 0.000 2.601 3084 A HA 0.441 4.761 4.320 0.000 0.000 0.291 3084 A C -1.966 175.618 177.584 0.000 0.000 1.075 3084 A CA -0.863 51.174 52.037 0.000 0.000 0.671 3084 A CB 1.443 20.443 19.000 0.000 0.000 1.277 3084 A HN 0.000 nan 8.150 nan 0.000 0.417 3085 D N 1.330 121.730 120.400 0.000 0.000 2.460 3085 D HA 0.410 5.050 4.640 0.000 0.000 0.232 3085 D C -0.832 175.468 176.300 0.000 0.000 1.079 3085 D CA -0.191 53.809 54.000 0.001 0.000 0.864 3085 D CB 0.487 41.287 40.800 0.000 0.000 1.048 3085 D HN 0.408 nan 8.370 nan 0.000 0.523 3086 R N 2.156 122.656 120.500 0.001 0.000 2.476 3086 R HA 0.528 4.868 4.340 0.000 0.000 0.305 3086 R C 0.311 176.612 176.300 0.002 0.000 0.965 3086 R CA -0.732 55.369 56.100 0.001 0.000 0.867 3086 R CB 1.963 32.264 30.300 0.001 0.000 1.176 3086 R HN 0.418 nan 8.270 nan 0.000 0.447 3087 G N 1.061 109.861 108.800 0.001 0.000 2.557 3087 G HA2 0.350 4.310 3.960 0.000 0.000 0.302 3087 G HA3 0.350 4.310 3.960 0.000 0.000 0.302 3087 G C 1.084 175.985 174.900 0.001 0.000 1.311 3087 G CA -0.696 44.405 45.100 0.001 0.000 1.030 3087 G HN 0.451 nan 8.290 nan 0.000 0.509 3088 L N -0.747 120.477 121.223 0.002 0.000 2.012 3088 L HA -0.083 4.257 4.340 0.000 0.000 0.210 3088 L C 3.126 179.996 176.870 -0.000 0.000 1.073 3088 L CA 1.180 56.021 54.840 0.002 0.000 0.748 3088 L CB -0.292 41.769 42.059 0.003 0.000 0.891 3088 L HN 0.514 nan 8.230 nan 0.000 0.431 3089 R N -0.049 120.449 120.500 -0.004 0.000 2.096 3089 R HA -0.165 4.175 4.340 0.000 0.000 0.235 3089 R C 1.944 178.242 176.300 -0.003 0.000 1.127 3089 R CA 1.629 57.727 56.100 -0.005 0.000 0.968 3089 R CB -0.179 30.117 30.300 -0.008 0.000 0.861 3089 R HN 0.405 nan 8.270 nan 0.000 0.440 3090 D N 0.322 120.721 120.400 -0.002 0.000 2.117 3090 D HA -0.150 4.490 4.640 0.000 0.000 0.197 3090 D C 1.718 178.018 176.300 0.000 0.000 0.987 3090 D CA 1.281 55.280 54.000 -0.001 0.000 0.829 3090 D CB -0.036 40.764 40.800 -0.001 0.000 0.961 3090 D HN 0.233 nan 8.370 nan 0.000 0.460 3091 K N 0.482 120.883 120.400 0.001 0.000 2.097 3091 K HA -0.072 4.248 4.320 0.000 0.000 0.206 3091 K C 2.234 178.835 176.600 0.002 0.000 1.049 3091 K CA 0.559 56.847 56.287 0.002 0.000 0.933 3091 K CB -0.058 32.444 32.500 0.003 0.000 0.717 3091 K HN -0.005 nan 8.250 nan 0.000 0.442 3092 V N 1.930 121.845 119.914 0.002 0.000 2.307 3092 V HA -0.208 3.912 4.120 0.000 0.000 0.245 3092 V C 2.152 178.247 176.094 0.001 0.000 1.045 3092 V CA 1.717 64.018 62.300 0.002 0.000 1.024 3092 V CB -0.353 31.471 31.823 0.001 0.000 0.651 3092 V HN 0.274 nan 8.190 nan 0.000 0.449 3093 E N 0.268 120.468 120.200 0.000 0.000 2.110 3093 E HA -0.139 4.211 4.350 0.000 0.000 0.193 3093 E C 2.452 179.052 176.600 0.000 0.000 0.988 3093 E CA 1.446 57.846 56.400 -0.000 0.000 0.804 3093 E CB -0.509 29.190 29.700 -0.001 0.000 0.745 3093 E HN 0.562 nan 8.360 nan 0.000 0.458 3094 S N 0.566 116.266 115.700 0.001 0.000 2.370 3094 S HA -0.111 4.359 4.470 0.000 0.000 0.226 3094 S C 2.238 176.838 174.600 0.001 0.000 1.033 3094 S CA 1.154 59.355 58.200 0.001 0.000 1.011 3094 S CB -0.185 63.015 63.200 0.001 0.000 0.852 3094 S HN 0.067 nan 8.310 nan 0.000 0.457 3095 V N 1.774 121.689 119.914 0.002 0.000 2.323 3095 V HA -0.114 4.006 4.120 0.000 0.000 0.244 3095 V C 2.262 178.357 176.094 0.002 0.000 1.041 3095 V CA 1.445 63.747 62.300 0.002 0.000 1.025 3095 V CB -0.501 31.323 31.823 0.003 0.000 0.656 3095 V HN 0.396 nan 8.190 nan 0.000 0.451 3096 K N -0.038 120.363 120.400 0.002 0.000 2.063 3096 K HA -0.252 4.068 4.320 0.000 0.000 0.208 3096 K C 2.201 178.802 176.600 0.001 0.000 1.048 3096 K CA 1.759 58.047 56.287 0.001 0.000 0.928 3096 K CB -0.201 32.300 32.500 0.001 0.000 0.713 3096 K HN 0.503 nan 8.250 nan 0.000 0.442 3097 E N 1.132 121.333 120.200 0.001 0.000 2.204 3097 E HA -0.181 4.169 4.350 0.000 0.000 0.195 3097 E C 0.997 177.597 176.600 0.001 0.000 0.990 3097 E CA 1.146 57.546 56.400 0.001 0.000 0.821 3097 E CB 0.229 29.929 29.700 0.000 0.000 0.750 3097 E HN 0.203 nan 8.360 nan 0.000 0.477 3098 K N 0.223 120.624 120.400 0.001 0.000 2.374 3098 K HA 0.181 4.501 4.320 0.000 0.000 0.196 3098 K C 0.900 177.501 176.600 0.001 0.000 1.023 3098 K CA -0.057 56.231 56.287 0.001 0.000 1.103 3098 K CB 0.404 32.905 32.500 0.001 0.000 0.848 3098 K HN 0.228 nan 8.250 nan 0.000 0.528 3099 I N 0.000 120.571 120.570 0.002 0.000 2.984 3099 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3099 I CA 0.000 61.301 61.300 0.002 0.000 1.566 3099 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3099 I HN 0.000 nan 8.210 nan 0.000 0.494