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 2ass_1_C DATA FIRST_RESID 3005 DATA SEQUENCE QIYYSDKYDD EEFEYRHVML PKDIAKLVPK THLMSESEWR NLGVQQSQGW DATA SEQUENCE VHYMIHEPEP HILLFRRPL 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 3005 Q HA 0.000 nan 4.340 nan 0.000 0.000 3005 Q C 0.000 176.063 176.000 0.105 0.000 0.000 3005 Q CA 0.000 55.850 55.803 0.078 0.000 0.000 3005 Q CB 0.000 28.773 28.738 0.059 0.000 0.000 3006 I N 2.776 123.428 120.570 0.137 0.000 2.379 3006 I HA 0.132 4.303 4.170 0.000 0.000 0.290 3006 I C -0.258 175.968 176.117 0.181 0.000 1.063 3006 I CA -0.497 60.870 61.300 0.113 0.000 1.351 3006 I CB 0.236 38.299 38.000 0.105 0.000 1.410 3006 I HN 0.139 nan 8.210 nan 0.000 0.505 3007 Y N 8.410 128.694 120.300 -0.027 0.000 2.335 3007 Y HA 0.297 4.847 4.550 0.000 0.000 0.331 3007 Y C -1.164 174.634 175.900 -0.170 0.000 1.094 3007 Y CA -0.378 57.731 58.100 0.015 0.000 1.253 3007 Y CB 0.390 38.854 38.460 0.007 0.000 1.203 3007 Y HN 0.302 nan 8.280 nan 0.000 0.508 3008 Y N 4.152 123.833 120.300 -1.032 0.000 2.341 3008 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 3008 Y C 0.481 175.627 175.900 -1.257 0.000 0.965 3008 Y CA -0.972 56.573 58.100 -0.925 0.000 1.108 3008 Y CB 1.407 39.534 38.460 -0.555 0.000 1.180 3008 Y HN 0.691 nan 8.280 nan 0.000 0.458 3009 S N 1.334 116.475 115.700 -0.932 0.000 2.661 3009 S HA 0.337 4.808 4.470 0.000 0.000 0.265 3009 S C -0.251 174.188 174.600 -0.269 0.000 1.225 3009 S CA -0.920 56.916 58.200 -0.607 0.000 0.986 3009 S CB 0.815 63.510 63.200 -0.842 0.000 1.008 3009 S HN 0.562 nan 8.310 nan 0.000 0.565 3010 D N 0.842 121.202 120.400 -0.066 0.000 2.313 3010 D HA 0.279 4.919 4.640 0.000 0.000 0.247 3010 D C -0.433 175.927 176.300 0.100 0.000 1.094 3010 D CA -0.052 53.967 54.000 0.032 0.000 0.925 3010 D CB 0.813 41.669 40.800 0.095 0.000 1.188 3010 D HN 0.493 nan 8.370 nan 0.000 0.430 3011 K N 1.625 122.110 120.400 0.141 0.000 2.211 3011 K HA 0.298 4.618 4.320 0.000 0.000 0.275 3011 K C -0.374 176.395 176.600 0.281 0.000 1.024 3011 K CA -0.680 55.746 56.287 0.231 0.000 0.887 3011 K CB 1.162 33.819 32.500 0.262 0.000 1.084 3011 K HN 0.407 nan 8.250 nan 0.000 0.463 3012 Y N 0.011 120.450 120.300 0.231 0.000 2.686 3012 Y HA 0.657 5.208 4.550 0.000 0.000 0.330 3012 Y C -1.114 174.961 175.900 0.291 0.000 1.082 3012 Y CA -1.083 57.141 58.100 0.206 0.000 1.158 3012 Y CB 1.640 40.200 38.460 0.168 0.000 1.333 3012 Y HN 0.749 nan 8.280 nan 0.000 0.519 3013 D N -1.570 118.889 120.400 0.099 0.000 2.671 3013 D HA 0.304 4.944 4.640 0.000 0.000 0.273 3013 D C -1.569 174.863 176.300 0.221 0.000 1.264 3013 D CA -0.607 53.398 54.000 0.009 0.000 0.788 3013 D CB 1.438 42.249 40.800 0.018 0.000 1.324 3013 D HN 0.604 nan 8.370 nan 0.000 0.424 3014 D N -0.805 119.738 120.400 0.237 0.000 2.415 3014 D HA 0.215 4.855 4.640 0.000 0.000 0.265 3014 D C 0.333 176.703 176.300 0.117 0.000 1.206 3014 D CA -0.509 53.621 54.000 0.215 0.000 1.113 3014 D CB -0.072 40.880 40.800 0.254 0.000 1.192 3014 D HN 0.546 nan 8.370 nan 0.000 0.586 3015 E N -0.941 119.308 120.200 0.081 0.000 2.451 3015 E HA 0.041 4.391 4.350 0.000 0.000 0.194 3015 E C 0.455 177.030 176.600 -0.042 0.000 1.027 3015 E CA -0.008 56.404 56.400 0.020 0.000 0.914 3015 E CB 0.258 29.971 29.700 0.022 0.000 1.054 3015 E HN 0.533 nan 8.360 nan 0.000 0.461 3016 E N -1.081 119.082 120.200 -0.062 0.000 2.701 3016 E HA 0.091 4.441 4.350 0.000 0.000 0.201 3016 E C -0.517 175.788 176.600 -0.491 0.000 0.961 3016 E CA -0.098 56.149 56.400 -0.254 0.000 1.659 3016 E CB 0.404 29.970 29.700 -0.223 0.000 1.970 3016 E HN -0.001 nan 8.360 nan 0.000 1.021 3017 F N 1.659 121.502 119.950 -0.179 0.000 2.579 3017 F HA 0.458 4.985 4.527 0.000 0.000 0.324 3017 F C -0.139 175.322 175.800 -0.565 0.000 1.058 3017 F CA -0.762 56.963 58.000 -0.457 0.000 0.944 3017 F CB 1.964 40.529 39.000 -0.725 0.000 1.245 3017 F HN -0.116 nan 8.300 nan 0.000 0.477 3018 E N 1.197 121.132 120.200 -0.441 0.000 2.179 3018 E HA 0.438 4.788 4.350 0.000 0.000 0.275 3018 E C -1.815 174.530 176.600 -0.424 0.000 0.945 3018 E CA -0.415 55.779 56.400 -0.344 0.000 0.792 3018 E CB 1.179 30.678 29.700 -0.335 0.000 1.125 3018 E HN 0.530 nan 8.360 nan 0.000 0.397 3019 Y N 2.013 122.302 120.300 -0.018 0.000 2.602 3019 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 3019 Y C 0.083 176.142 175.900 0.264 0.000 1.029 3019 Y CA -0.977 57.201 58.100 0.129 0.000 1.080 3019 Y CB 2.068 40.402 38.460 -0.210 0.000 1.284 3019 Y HN 0.494 nan 8.280 nan 0.000 0.485 3020 R N 1.498 122.242 120.500 0.407 0.000 2.728 3020 R HA 0.266 4.606 4.340 0.000 0.000 0.259 3020 R C -2.184 174.200 176.300 0.139 0.000 1.057 3020 R CA -0.707 55.454 56.100 0.102 0.000 0.908 3020 R CB 1.347 31.419 30.300 -0.380 0.000 1.259 3020 R HN 0.959 nan 8.270 nan 0.000 0.472 3021 H N 0.890 119.985 119.070 0.041 0.000 2.670 3021 H HA 0.705 5.261 4.556 0.000 0.000 0.361 3021 H C -1.253 174.013 175.328 -0.102 0.000 1.169 3021 H CA -0.908 55.171 56.048 0.052 0.000 1.198 3021 H CB 2.253 32.058 29.762 0.072 0.000 1.700 3021 H HN 0.217 nan 8.280 nan 0.000 0.542 3022 V N 3.093 122.998 119.914 -0.015 0.000 2.443 3022 V HA 0.181 4.301 4.120 0.000 0.000 0.293 3022 V C 0.310 176.392 176.094 -0.020 0.000 1.021 3022 V CA -0.633 61.503 62.300 -0.273 0.000 0.848 3022 V CB 1.413 32.942 31.823 -0.490 0.000 0.998 3022 V HN 0.751 nan 8.190 nan 0.000 0.424 3023 M N 4.854 124.516 119.600 0.102 0.000 2.217 3023 M HA 0.409 4.889 4.480 0.000 0.000 0.354 3023 M C -1.066 175.291 176.300 0.094 0.000 1.225 3023 M CA -0.353 55.086 55.300 0.231 0.000 1.137 3023 M CB 1.145 33.971 32.600 0.377 0.000 1.576 3023 M HN 0.378 nan 8.290 nan 0.000 0.461 3024 L N 6.268 127.564 121.223 0.122 0.000 2.329 3024 L HA 0.538 4.878 4.340 0.000 0.000 0.279 3024 L C -2.153 174.740 176.870 0.039 0.000 1.014 3024 L CA -1.826 53.049 54.840 0.058 0.000 0.814 3024 L CB 1.511 43.606 42.059 0.061 0.000 1.257 3024 L HN 0.403 nan 8.230 nan 0.000 0.424 3025 P HA 0.061 nan 4.420 nan 0.000 0.263 3025 P C -0.831 176.463 177.300 -0.009 0.000 1.195 3025 P CA -0.075 63.027 63.100 0.002 0.000 0.762 3025 P CB 0.217 31.928 31.700 0.017 0.000 0.799 3026 K N 3.657 124.029 120.400 -0.047 0.000 2.686 3026 K HA -0.022 4.298 4.320 0.000 0.000 0.244 3026 K C 0.545 177.136 176.600 -0.015 0.000 1.262 3026 K CA 0.462 56.724 56.287 -0.043 0.000 1.199 3026 K CB -0.373 32.069 32.500 -0.096 0.000 1.428 3026 K HN 0.593 nan 8.250 nan 0.000 0.247 3027 D N -0.246 120.156 120.400 0.003 0.000 2.006 3027 D HA -0.079 4.561 4.640 0.000 0.000 0.470 3027 D C 1.125 177.436 176.300 0.020 0.000 0.943 3027 D CA 0.007 54.013 54.000 0.009 0.000 0.970 3027 D CB -0.211 40.594 40.800 0.008 0.000 1.599 3027 D HN 0.359 nan 8.370 nan 0.000 0.516 3028 I N -1.777 118.808 120.570 0.025 0.000 4.070 3028 I HA 0.521 4.691 4.170 0.000 0.000 0.328 3028 I C 2.104 178.243 176.117 0.038 0.000 1.298 3028 I CA 0.247 61.567 61.300 0.033 0.000 1.173 3028 I CB 0.431 38.454 38.000 0.039 0.000 1.051 3028 I HN -0.023 nan 8.210 nan 0.000 0.409 3029 A N 3.182 126.026 122.820 0.039 0.000 2.066 3029 A HA -0.123 4.198 4.320 0.000 0.000 0.218 3029 A C 2.299 179.910 177.584 0.045 0.000 1.157 3029 A CA 1.391 53.461 52.037 0.055 0.000 0.670 3029 A CB -0.522 18.531 19.000 0.088 0.000 0.804 3029 A HN 0.650 nan 8.150 nan 0.000 0.453 3030 K N -0.116 120.304 120.400 0.034 0.000 2.504 3030 K HA 0.135 4.455 4.320 0.000 0.000 0.195 3030 K C 1.124 177.739 176.600 0.026 0.000 1.036 3030 K CA 0.875 57.178 56.287 0.027 0.000 0.984 3030 K CB -0.279 32.234 32.500 0.020 0.000 0.788 3030 K HN 0.437 nan 8.250 nan 0.000 0.488 3031 L N 1.182 122.423 121.223 0.030 0.000 2.477 3031 L HA 0.111 4.452 4.340 0.000 0.000 0.220 3031 L C 0.322 177.208 176.870 0.028 0.000 1.106 3031 L CA -0.362 54.498 54.840 0.033 0.000 0.851 3031 L CB 0.358 42.441 42.059 0.041 0.000 0.994 3031 L HN -0.043 nan 8.230 nan 0.000 0.462 3032 V N 2.287 122.215 119.914 0.022 0.000 2.539 3032 V HA -0.021 4.100 4.120 0.000 0.000 0.300 3032 V C -1.837 174.244 176.094 -0.021 0.000 1.019 3032 V CA -0.816 61.488 62.300 0.005 0.000 1.160 3032 V CB -0.219 31.607 31.823 0.006 0.000 0.901 3032 V HN 0.095 nan 8.190 nan 0.000 0.481 3033 P HA 0.172 nan 4.420 nan 0.000 0.267 3033 P C 0.244 177.470 177.300 -0.123 0.000 1.205 3033 P CA -0.155 62.857 63.100 -0.148 0.000 0.765 3033 P CB 0.759 32.168 31.700 -0.484 0.000 0.828 3034 K N 0.872 121.233 120.400 -0.065 0.000 2.242 3034 K HA -0.019 4.301 4.320 0.000 0.000 0.200 3034 K C 1.540 178.117 176.600 -0.037 0.000 1.050 3034 K CA 1.047 57.306 56.287 -0.047 0.000 0.981 3034 K CB -0.158 32.328 32.500 -0.022 0.000 0.795 3034 K HN 0.511 nan 8.250 nan 0.000 0.477 3035 T N -0.407 114.151 114.554 0.006 0.000 3.148 3035 T HA 0.033 4.383 4.350 0.000 0.000 0.253 3035 T C 0.416 175.199 174.700 0.139 0.000 1.134 3035 T CA 0.091 62.233 62.100 0.069 0.000 1.051 3035 T CB -0.491 68.444 68.868 0.113 0.000 0.959 3035 T HN 0.291 nan 8.240 nan 0.000 0.525 3036 H N -1.461 117.604 119.070 -0.007 0.000 2.887 3036 H HA 0.561 5.117 4.556 0.000 0.000 0.290 3036 H C -2.065 173.251 175.328 -0.019 0.000 1.429 3036 H CA -1.219 54.820 56.048 -0.015 0.000 1.137 3036 H CB 0.370 30.135 29.762 0.006 0.000 1.824 3036 H HN 0.029 nan 8.280 nan 0.000 0.520 3037 L N 0.772 122.004 121.223 0.014 0.000 2.358 3037 L HA 0.474 4.814 4.340 0.000 0.000 0.268 3037 L C 0.520 177.521 176.870 0.219 0.000 1.032 3037 L CA -0.756 54.032 54.840 -0.087 0.000 0.805 3037 L CB 1.264 43.160 42.059 -0.270 0.000 1.253 3037 L HN 0.526 nan 8.230 nan 0.000 0.452 3038 M N 0.643 120.500 119.600 0.428 0.000 2.318 3038 M HA 0.400 4.881 4.480 0.000 0.000 0.347 3038 M C 0.192 176.777 176.300 0.474 0.000 1.175 3038 M CA -0.451 55.116 55.300 0.446 0.000 1.075 3038 M CB 1.643 34.514 32.600 0.452 0.000 1.614 3038 M HN 0.728 nan 8.290 nan 0.000 0.456 3039 S N 0.508 116.384 115.700 0.293 0.000 2.655 3039 S HA 0.183 4.653 4.470 0.000 0.000 0.265 3039 S C 0.859 175.420 174.600 -0.064 0.000 1.240 3039 S CA -0.606 57.707 58.200 0.189 0.000 0.986 3039 S CB 1.184 64.432 63.200 0.080 0.000 0.985 3039 S HN 0.861 nan 8.310 nan 0.000 0.562 3040 E N 0.674 120.736 120.200 -0.231 0.000 2.118 3040 E HA -0.155 4.196 4.350 0.000 0.000 0.195 3040 E C 1.922 177.954 176.600 -0.946 0.000 0.992 3040 E CA 1.499 57.275 56.400 -1.041 0.000 0.804 3040 E CB -0.345 29.061 29.700 -0.490 0.000 0.741 3040 E HN 0.686 nan 8.360 nan 0.000 0.458 3041 S N 0.322 115.780 115.700 -0.403 0.000 2.370 3041 S HA -0.193 4.277 4.470 0.000 0.000 0.226 3041 S C 1.687 176.178 174.600 -0.182 0.000 1.033 3041 S CA 1.477 59.529 58.200 -0.247 0.000 1.011 3041 S CB -0.207 62.924 63.200 -0.114 0.000 0.852 3041 S HN 0.344 nan 8.310 nan 0.000 0.457 3042 E N 0.653 120.790 120.200 -0.106 0.000 2.047 3042 E HA -0.110 4.240 4.350 0.000 0.000 0.191 3042 E C 2.164 178.835 176.600 0.119 0.000 0.987 3042 E CA 1.251 57.675 56.400 0.040 0.000 0.799 3042 E CB -0.210 29.578 29.700 0.147 0.000 0.752 3042 E HN 0.802 nan 8.360 nan 0.000 0.449 3043 W N 1.130 122.504 121.300 0.123 0.000 2.425 3043 W HA 0.012 4.672 4.660 0.000 0.000 0.277 3043 W C 1.531 178.102 176.519 0.087 0.000 1.231 3043 W CA 0.158 57.571 57.345 0.112 0.000 1.248 3043 W CB -0.602 28.977 29.460 0.197 0.000 1.117 3043 W HN -0.048 nan 8.180 nan 0.000 0.568 3044 R N 0.837 121.377 120.500 0.067 0.000 2.092 3044 R HA -0.111 4.229 4.340 0.000 0.000 0.231 3044 R C 1.921 178.265 176.300 0.073 0.000 1.119 3044 R CA 1.472 57.607 56.100 0.058 0.000 0.970 3044 R CB -0.461 29.730 30.300 -0.181 0.000 0.864 3044 R HN 0.098 nan 8.270 nan 0.000 0.440 3045 N N 0.919 119.641 118.700 0.037 0.000 2.289 3045 N HA -0.126 4.614 4.740 0.000 0.000 0.184 3045 N C 1.671 177.229 175.510 0.080 0.000 1.016 3045 N CA 0.841 53.919 53.050 0.047 0.000 0.872 3045 N CB -0.086 38.422 38.487 0.036 0.000 0.973 3045 N HN 0.214 nan 8.380 nan 0.000 0.433 3046 L N -0.935 120.362 121.223 0.123 0.000 2.156 3046 L HA -0.013 4.327 4.340 0.000 0.000 0.208 3046 L C 1.230 178.167 176.870 0.112 0.000 1.095 3046 L CA 1.207 56.119 54.840 0.120 0.000 0.770 3046 L CB -0.149 41.999 42.059 0.149 0.000 0.914 3046 L HN 0.377 nan 8.230 nan 0.000 0.439 3047 G N -1.226 107.656 108.800 0.137 0.000 2.227 3047 G HA2 -0.192 3.768 3.960 0.000 0.000 0.168 3047 G HA3 -0.192 3.768 3.960 0.000 0.000 0.168 3047 G C 0.109 175.108 174.900 0.166 0.000 1.006 3047 G CA -0.114 45.061 45.100 0.125 0.000 0.684 3047 G HN 0.023 nan 8.290 nan 0.000 0.489 3048 V N 1.873 121.915 119.914 0.214 0.000 2.529 3048 V HA 0.371 4.491 4.120 0.000 0.000 0.292 3048 V C 0.406 176.686 176.094 0.310 0.000 1.028 3048 V CA 0.587 63.012 62.300 0.208 0.000 1.074 3048 V CB 1.245 33.149 31.823 0.134 0.000 0.958 3048 V HN 0.429 nan 8.190 nan 0.000 0.481 3049 Q N 6.143 126.130 119.800 0.312 0.000 2.363 3049 Q HA 0.538 4.879 4.340 0.000 0.000 0.265 3049 Q C -0.541 175.510 176.000 0.084 0.000 1.032 3049 Q CA -0.448 55.466 55.803 0.186 0.000 0.746 3049 Q CB 1.904 30.675 28.738 0.056 0.000 1.237 3049 Q HN 0.897 nan 8.270 nan 0.000 0.475 3050 Q N -0.058 119.817 119.800 0.124 0.000 2.648 3050 Q HA 0.561 4.901 4.340 0.000 0.000 0.300 3050 Q C -0.914 175.214 176.000 0.213 0.000 0.954 3050 Q CA -0.930 54.878 55.803 0.009 0.000 0.757 3050 Q CB 0.987 29.531 28.738 -0.323 0.000 1.482 3050 Q HN 0.325 nan 8.270 nan 0.000 0.437 3051 S N 0.779 116.648 115.700 0.282 0.000 2.564 3051 S HA -0.042 4.428 4.470 0.000 0.000 0.263 3051 S C 0.016 174.890 174.600 0.457 0.000 1.378 3051 S CA -0.164 58.241 58.200 0.341 0.000 0.996 3051 S CB 0.104 63.511 63.200 0.344 0.000 0.881 3051 S HN 0.459 nan 8.310 nan 0.000 0.555 3052 Q N -0.111 119.854 119.800 0.275 0.000 2.396 3052 Q HA 0.446 4.786 4.340 0.000 0.000 0.221 3052 Q C 1.464 177.595 176.000 0.217 0.000 1.025 3052 Q CA 0.124 56.075 55.803 0.247 0.000 0.946 3052 Q CB 0.122 28.930 28.738 0.116 0.000 1.224 3052 Q HN 1.024 nan 8.270 nan 0.000 0.539 3053 G N -0.369 108.558 108.800 0.211 0.000 2.284 3053 G HA2 -0.262 3.698 3.960 0.000 0.000 0.247 3053 G HA3 -0.262 3.698 3.960 0.000 0.000 0.247 3053 G C -0.561 174.440 174.900 0.168 0.000 1.012 3053 G CA -0.091 45.075 45.100 0.110 0.000 0.618 3053 G HN 0.594 nan 8.290 nan 0.000 0.521 3054 W N 0.588 122.078 121.300 0.317 0.000 2.251 3054 W HA 0.511 5.171 4.660 0.000 0.000 0.327 3054 W C 0.393 177.227 176.519 0.525 0.000 1.361 3054 W CA -0.361 57.166 57.345 0.304 0.000 1.234 3054 W CB 0.982 30.480 29.460 0.063 0.000 1.212 3054 W HN 0.127 nan 8.180 nan 0.000 0.557 3055 V N 3.618 123.915 119.914 0.639 0.000 2.459 3055 V HA 0.105 4.225 4.120 0.000 0.000 0.295 3055 V C -0.020 176.343 176.094 0.448 0.000 1.029 3055 V CA -1.139 61.489 62.300 0.547 0.000 0.874 3055 V CB 1.294 33.312 31.823 0.324 0.000 0.985 3055 V HN 0.481 nan 8.190 nan 0.000 0.438 3056 H N 4.777 123.943 119.070 0.160 0.000 3.089 3056 H HA 0.124 4.681 4.556 0.000 0.000 0.262 3056 H C 0.306 175.623 175.328 -0.018 0.000 1.160 3056 H CA -0.293 55.580 56.048 -0.291 0.000 1.482 3056 H CB 0.504 30.104 29.762 -0.272 0.000 1.511 3056 H HN 0.827 nan 8.280 nan 0.000 0.483 3057 Y N 4.177 124.394 120.300 -0.138 0.000 2.458 3057 Y HA 0.233 4.784 4.550 0.000 0.000 0.254 3057 Y C -0.502 175.281 175.900 -0.195 0.000 1.120 3057 Y CA -0.600 57.413 58.100 -0.145 0.000 1.282 3057 Y CB 0.270 38.666 38.460 -0.107 0.000 1.109 3057 Y HN 0.468 nan 8.280 nan 0.000 0.526 3058 M N -0.485 118.605 119.600 -0.850 0.000 2.643 3058 M HA 0.518 4.998 4.480 0.000 0.000 0.276 3058 M C -2.197 173.803 176.300 -0.501 0.000 1.200 3058 M CA -0.863 54.045 55.300 -0.653 0.000 0.863 3058 M CB 1.956 34.128 32.600 -0.714 0.000 1.711 3058 M HN -0.086 nan 8.290 nan 0.000 0.492 3059 I N 1.785 122.167 120.570 -0.313 0.000 2.336 3059 I HA 0.297 4.467 4.170 0.000 0.000 0.292 3059 I C -0.751 175.313 176.117 -0.088 0.000 0.991 3059 I CA -0.648 60.544 61.300 -0.180 0.000 1.227 3059 I CB 1.188 39.096 38.000 -0.153 0.000 1.366 3059 I HN 0.771 nan 8.210 nan 0.000 0.466 3060 H N 6.428 125.403 119.070 -0.159 0.000 2.821 3060 H HA 0.176 4.732 4.556 0.000 0.000 0.262 3060 H C 0.823 176.074 175.328 -0.129 0.000 1.402 3060 H CA -0.368 55.594 56.048 -0.143 0.000 1.293 3060 H CB 0.364 30.037 29.762 -0.148 0.000 1.533 3060 H HN 0.543 nan 8.280 nan 0.000 0.528 3061 E N 3.414 123.463 120.200 -0.252 0.000 2.171 3061 E HA -0.157 4.193 4.350 0.000 0.000 0.197 3061 E C -0.780 175.621 176.600 -0.332 0.000 0.997 3061 E CA 1.208 57.463 56.400 -0.242 0.000 0.810 3061 E CB -0.730 28.879 29.700 -0.151 0.000 0.738 3061 E HN 0.645 nan 8.360 nan 0.000 0.467 3062 P HA -0.057 nan 4.420 nan 0.000 0.223 3062 P C -0.352 176.700 177.300 -0.413 0.000 1.151 3062 P CA 1.060 63.899 63.100 -0.435 0.000 0.787 3062 P CB 0.246 31.693 31.700 -0.421 0.000 0.788 3063 E N -1.492 118.348 120.200 -0.601 0.000 2.923 3063 E HA 0.147 4.497 4.350 0.000 0.000 0.266 3063 E C -2.296 174.021 176.600 -0.472 0.000 1.157 3063 E CA -1.440 54.665 56.400 -0.492 0.000 0.795 3063 E CB 1.153 30.598 29.700 -0.425 0.000 1.454 3063 E HN 0.053 nan 8.360 nan 0.000 0.386 3064 P HA -0.194 nan 4.420 nan 0.000 0.223 3064 P C 0.608 177.854 177.300 -0.090 0.000 1.144 3064 P CA 1.223 64.237 63.100 -0.142 0.000 0.783 3064 P CB -0.053 31.610 31.700 -0.062 0.000 0.771 3065 H N -3.124 115.946 119.070 -0.001 0.000 2.539 3065 H HA 0.180 4.736 4.556 0.000 0.000 0.267 3065 H C 0.427 175.777 175.328 0.036 0.000 0.982 3065 H CA -0.170 55.885 56.048 0.012 0.000 1.146 3065 H CB -0.429 29.340 29.762 0.011 0.000 1.382 3065 H HN -0.000 nan 8.280 nan 0.000 0.577 3066 I N 2.665 123.134 120.570 -0.168 0.000 2.328 3066 I HA 0.208 4.378 4.170 0.000 0.000 0.287 3066 I C -0.372 175.751 176.117 0.011 0.000 1.012 3066 I CA -0.772 60.528 61.300 0.001 0.000 1.195 3066 I CB 1.267 39.256 38.000 -0.017 0.000 1.350 3066 I HN 0.230 nan 8.210 nan 0.000 0.464 3067 L N 6.279 127.516 121.223 0.024 0.000 2.275 3067 L HA 0.407 4.747 4.340 0.000 0.000 0.288 3067 L C -0.485 176.367 176.870 -0.030 0.000 1.046 3067 L CA -0.931 53.849 54.840 -0.100 0.000 0.805 3067 L CB 1.209 43.145 42.059 -0.204 0.000 1.193 3067 L HN 0.255 nan 8.230 nan 0.000 0.426 3068 L N 4.170 125.330 121.223 -0.105 0.000 2.275 3068 L HA 0.490 4.830 4.340 0.000 0.000 0.288 3068 L C -0.300 176.559 176.870 -0.018 0.000 1.046 3068 L CA 0.257 55.119 54.840 0.036 0.000 0.805 3068 L CB 0.587 42.608 42.059 -0.065 0.000 1.193 3068 L HN 0.258 nan 8.230 nan 0.000 0.426 3069 F N 2.773 122.884 119.950 0.269 0.000 2.598 3069 F HA 0.851 5.378 4.527 0.000 0.000 0.327 3069 F C 0.256 176.342 175.800 0.477 0.000 1.057 3069 F CA -0.797 57.397 58.000 0.324 0.000 0.957 3069 F CB 1.824 40.795 39.000 -0.048 0.000 1.278 3069 F HN 0.471 nan 8.300 nan 0.000 0.484 3070 R N 0.876 121.732 120.500 0.593 0.000 2.712 3070 R HA 0.847 5.187 4.340 0.000 0.000 0.272 3070 R C -1.959 174.314 176.300 -0.045 0.000 1.032 3070 R CA -1.260 54.858 56.100 0.030 0.000 0.874 3070 R CB 2.561 32.370 30.300 -0.819 0.000 1.256 3070 R HN 0.841 nan 8.270 nan 0.000 0.468 3071 R N -0.323 120.024 120.500 -0.255 0.000 2.664 3071 R HA 0.432 4.772 4.340 0.000 0.000 0.260 3071 R C -3.242 172.981 176.300 -0.128 0.000 1.062 3071 R CA -2.071 53.912 56.100 -0.195 0.000 0.902 3071 R CB 1.605 31.572 30.300 -0.555 0.000 1.258 3071 R HN 0.373 nan 8.270 nan 0.000 0.465 3072 P HA -0.016 nan 4.420 nan 0.000 0.264 3072 P C -0.511 176.593 177.300 -0.327 0.000 1.193 3072 P CA -0.269 62.610 63.100 -0.367 0.000 0.763 3072 P CB 0.373 31.912 31.700 -0.267 0.000 0.810 3073 L N 0.000 121.014 121.223 -0.348 0.000 2.949 3073 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3073 L CA 0.000 54.693 54.840 -0.246 0.000 0.813 3073 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 3073 L HN 0.000 nan 8.230 nan 0.000 0.502