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 1n13_1_L DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.075 0.000 1.063 54 I CA 0.000 61.349 61.300 0.082 0.000 1.566 54 I CB 0.000 38.050 38.000 0.083 0.000 1.214 55 M N 7.544 127.198 119.600 0.091 0.000 2.084 55 M HA 0.454 4.934 4.480 0.000 0.000 0.351 55 M C -2.399 173.943 176.300 0.069 0.000 1.240 55 M CA -1.087 54.254 55.300 0.068 0.000 1.083 55 M CB 1.231 33.875 32.600 0.072 0.000 1.593 55 M HN 0.155 nan 8.290 nan 0.000 0.463 56 P HA 0.136 nan 4.420 nan 0.000 0.267 56 P C -2.591 174.724 177.300 0.025 0.000 1.200 56 P CA -0.478 62.639 63.100 0.028 0.000 0.772 56 P CB -0.266 31.433 31.700 -0.001 0.000 0.855 57 P HA -0.044 nan 4.420 nan 0.000 0.267 57 P C 0.270 177.568 177.300 -0.002 0.000 1.200 57 P CA 0.812 63.913 63.100 0.002 0.000 0.772 57 P CB 0.130 31.818 31.700 -0.020 0.000 0.855 58 E N -1.926 118.272 120.200 -0.002 0.000 3.975 58 E HA -0.247 4.104 4.350 0.000 0.000 0.342 58 E C 0.420 177.020 176.600 -0.000 0.000 0.677 58 E CA 1.473 57.871 56.400 -0.003 0.000 1.238 58 E CB -2.040 27.656 29.700 -0.007 0.000 1.665 58 E HN 0.632 nan 8.360 nan 0.000 0.429 59 A N 1.029 123.849 122.820 0.001 0.000 2.366 59 A HA 0.352 4.672 4.320 0.000 0.000 0.249 59 A C 0.333 177.921 177.584 0.007 0.000 1.084 59 A CA 0.271 52.305 52.037 -0.004 0.000 0.794 59 A CB 0.419 19.413 19.000 -0.010 0.000 1.034 59 A HN 0.125 nan 8.150 nan 0.000 0.491 60 E N 0.321 120.525 120.200 0.007 0.000 2.256 60 E HA 0.446 4.796 4.350 0.000 0.000 0.267 60 E C -1.128 175.484 176.600 0.019 0.000 0.892 60 E CA -0.573 55.836 56.400 0.014 0.000 0.775 60 E CB 2.029 31.739 29.700 0.016 0.000 1.207 60 E HN 0.574 nan 8.360 nan 0.000 0.420 61 I N 3.144 123.726 120.570 0.019 0.000 2.396 61 I HA 0.147 4.317 4.170 0.000 0.000 0.289 61 I C 0.038 176.170 176.117 0.025 0.000 1.056 61 I CA -0.334 60.978 61.300 0.021 0.000 1.365 61 I CB 0.362 38.371 38.000 0.014 0.000 1.407 61 I HN 0.247 nan 8.210 nan 0.000 0.509 62 V N 4.505 124.439 119.914 0.033 0.000 3.130 62 V HA 0.674 4.794 4.120 0.000 0.000 0.310 62 V C -2.608 173.509 176.094 0.037 0.000 1.158 62 V CA -2.000 60.322 62.300 0.036 0.000 1.029 62 V CB 1.125 32.977 31.823 0.049 0.000 1.057 62 V HN 0.515 nan 8.190 nan 0.000 0.436 63 P HA 0.346 nan 4.420 nan 0.000 0.269 63 P C -0.550 176.771 177.300 0.035 0.000 1.215 63 P CA -0.363 62.755 63.100 0.029 0.000 0.780 63 P CB 0.272 31.987 31.700 0.026 0.000 0.898 64 L N 4.756 125.994 121.223 0.025 0.000 2.628 64 L HA 0.122 4.463 4.340 0.000 0.000 0.274 64 L C -1.713 175.168 176.870 0.018 0.000 1.209 64 L CA -0.614 54.236 54.840 0.017 0.000 0.930 64 L CB -0.675 41.384 42.059 -0.000 0.000 1.183 64 L HN 0.364 nan 8.230 nan 0.000 0.492 65 P HA 0.104 nan 4.420 nan 0.000 0.277 65 P C -1.380 175.920 177.300 -0.001 0.000 1.271 65 P CA -0.785 62.345 63.100 0.051 0.000 0.795 65 P CB 0.550 32.336 31.700 0.143 0.000 1.101 66 K N 1.241 121.653 120.400 0.021 0.000 2.278 66 K HA 0.239 4.560 4.320 0.000 0.000 0.289 66 K C -0.362 176.219 176.600 -0.032 0.000 1.080 66 K CA -0.252 56.032 56.287 -0.006 0.000 0.934 66 K CB -0.646 31.864 32.500 0.018 0.000 1.093 66 K HN 0.355 nan 8.250 nan 0.000 0.459 67 L N 6.610 127.758 121.223 -0.125 0.000 2.326 67 L HA 0.356 4.696 4.340 0.000 0.000 0.278 67 L C -1.949 174.840 176.870 -0.135 0.000 1.092 67 L CA -2.398 52.300 54.840 -0.236 0.000 0.810 67 L CB 1.009 42.814 42.059 -0.423 0.000 1.153 67 L HN 0.527 nan 8.230 nan 0.000 0.439 68 P HA 0.133 nan 4.420 nan 0.000 0.271 68 P C -0.353 176.909 177.300 -0.064 0.000 1.216 68 P CA -0.137 62.948 63.100 -0.025 0.000 0.771 68 P CB 0.501 32.229 31.700 0.047 0.000 0.864 69 M N 2.139 121.711 119.600 -0.047 0.000 2.260 69 M HA 0.134 4.614 4.480 0.000 0.000 0.348 69 M C 1.451 177.726 176.300 -0.042 0.000 1.342 69 M CA 1.306 56.574 55.300 -0.054 0.000 1.040 69 M CB -0.439 32.136 32.600 -0.041 0.000 1.810 69 M HN 0.825 nan 8.290 nan 0.000 0.453 70 G N 1.833 110.601 108.800 -0.054 0.000 2.176 70 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 70 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 70 G C 0.240 175.128 174.900 -0.020 0.000 0.979 70 G CA 0.012 45.091 45.100 -0.034 0.000 0.641 70 G HN 1.075 nan 8.290 nan 0.000 0.530 71 A N 0.102 122.892 122.820 -0.049 0.000 2.520 71 A HA 0.549 4.869 4.320 0.000 0.000 0.235 71 A C 0.795 178.382 177.584 0.006 0.000 1.065 71 A CA 0.394 52.419 52.037 -0.020 0.000 0.764 71 A CB 0.175 19.044 19.000 -0.218 0.000 1.002 71 A HN 0.977 nan 8.150 nan 0.000 0.502 72 L N 3.350 124.654 121.223 0.135 0.000 2.328 72 L HA 0.236 4.577 4.340 0.000 0.000 0.280 72 L C -0.681 176.338 176.870 0.248 0.000 1.111 72 L CA -0.443 54.487 54.840 0.151 0.000 0.909 72 L CB 0.258 42.412 42.059 0.159 0.000 1.277 72 L HN 0.402 nan 8.230 nan 0.000 0.433 73 V N 4.263 124.257 119.914 0.133 0.000 2.364 73 V HA 0.258 4.379 4.120 0.000 0.000 0.272 73 V C -1.930 174.278 176.094 0.190 0.000 1.036 73 V CA -1.683 60.721 62.300 0.173 0.000 0.880 73 V CB 1.013 32.810 31.823 -0.044 0.000 0.991 73 V HN 0.529 nan 8.190 nan 0.000 0.460 74 P HA 0.287 nan 4.420 nan 0.000 0.271 74 P C -0.417 176.982 177.300 0.165 0.000 1.233 74 P CA 0.328 63.535 63.100 0.178 0.000 0.764 74 P CB 0.343 32.139 31.700 0.160 0.000 0.825 75 T N 2.011 116.673 114.554 0.180 0.000 2.921 75 T HA 0.631 4.981 4.350 0.000 0.000 0.297 75 T C -0.665 174.169 174.700 0.223 0.000 1.013 75 T CA -0.532 61.696 62.100 0.213 0.000 0.990 75 T CB 1.749 70.785 68.868 0.280 0.000 1.023 75 T HN 0.259 nan 8.240 nan 0.000 0.447 76 A N 3.259 126.169 122.820 0.150 0.000 2.274 76 A HA 0.836 5.156 4.320 0.000 0.000 0.309 76 A C -0.946 176.714 177.584 0.126 0.000 1.226 76 A CA -0.572 51.504 52.037 0.064 0.000 0.853 76 A CB 0.017 19.036 19.000 0.032 0.000 1.146 76 A HN 0.917 nan 8.150 nan 0.000 0.518 77 Y N -0.379 119.925 120.300 0.008 0.000 2.609 77 Y HA 0.766 5.316 4.550 0.000 0.000 0.336 77 Y C -0.124 175.783 175.900 0.012 0.000 1.129 77 Y CA -0.931 57.127 58.100 -0.070 0.000 1.040 77 Y CB 0.859 39.280 38.460 -0.065 0.000 1.310 77 Y HN 0.856 nan 8.280 nan 0.000 0.460 78 G N 1.153 110.051 108.800 0.163 0.000 2.542 78 G HA2 0.614 4.575 3.960 0.000 0.000 0.311 78 G HA3 0.614 4.575 3.960 0.000 0.000 0.311 78 G C -2.181 172.903 174.900 0.307 0.000 1.298 78 G CA -1.009 44.184 45.100 0.155 0.000 0.973 78 G HN 1.173 nan 8.290 nan 0.000 0.487 79 Y N 0.023 120.415 120.300 0.154 0.000 2.609 79 Y HA 0.807 5.357 4.550 0.000 0.000 0.336 79 Y C -1.602 174.346 175.900 0.080 0.000 1.129 79 Y CA -1.646 56.565 58.100 0.184 0.000 1.040 79 Y CB 1.868 40.539 38.460 0.353 0.000 1.310 79 Y HN 0.679 nan 8.280 nan 0.000 0.460 80 I N 3.558 124.117 120.570 -0.018 0.000 2.692 80 I HA 0.633 4.803 4.170 0.000 0.000 0.293 80 I C -1.971 174.168 176.117 0.037 0.000 1.200 80 I CA -1.042 60.179 61.300 -0.132 0.000 1.036 80 I CB 1.867 39.794 38.000 -0.121 0.000 1.258 80 I HN 0.766 nan 8.210 nan 0.000 0.421 81 I N 5.840 126.424 120.570 0.023 0.000 2.509 81 I HA 0.482 4.652 4.170 0.000 0.000 0.293 81 I C -0.571 175.563 176.117 0.028 0.000 1.020 81 I CA -0.511 60.825 61.300 0.061 0.000 1.088 81 I CB 2.086 40.151 38.000 0.109 0.000 1.267 81 I HN 0.499 nan 8.210 nan 0.000 0.430 82 S N 3.064 118.786 115.700 0.037 0.000 2.540 82 S HA 0.376 4.846 4.470 0.000 0.000 0.275 82 S C -0.600 174.024 174.600 0.041 0.000 1.123 82 S CA -0.675 57.545 58.200 0.034 0.000 0.907 82 S CB 1.392 64.615 63.200 0.039 0.000 1.081 82 S HN 0.744 nan 8.310 nan 0.000 0.476 83 D N 2.595 123.013 120.400 0.030 0.000 2.462 83 D HA 0.145 4.785 4.640 0.000 0.000 0.221 83 D C -0.123 176.193 176.300 0.026 0.000 1.173 83 D CA -0.068 53.950 54.000 0.029 0.000 0.831 83 D CB 0.031 40.844 40.800 0.022 0.000 1.001 83 D HN 0.236 nan 8.370 nan 0.000 0.499 84 V N 1.878 121.808 119.914 0.027 0.000 2.368 84 V HA 0.295 4.416 4.120 0.000 0.000 0.266 84 V C -2.185 173.923 176.094 0.024 0.000 1.045 84 V CA -1.567 60.745 62.300 0.021 0.000 0.899 84 V CB 1.019 32.852 31.823 0.017 0.000 1.006 84 V HN -0.056 nan 8.190 nan 0.000 0.470 85 P HA 0.210 nan 4.420 nan 0.000 0.264 85 P C 1.071 178.376 177.300 0.008 0.000 1.193 85 P CA 1.302 64.412 63.100 0.015 0.000 0.763 85 P CB 0.708 32.415 31.700 0.011 0.000 0.810 86 G N 1.772 110.573 108.800 0.002 0.000 2.225 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 86 G C 0.241 175.140 174.900 -0.003 0.000 0.988 86 G CA -0.010 45.086 45.100 -0.006 0.000 0.625 86 G HN 0.623 nan 8.290 nan 0.000 0.527 87 E N 1.211 121.417 120.200 0.009 0.000 2.316 87 E HA 0.473 4.823 4.350 0.000 0.000 0.275 87 E C -0.249 176.364 176.600 0.022 0.000 1.029 87 E CA 0.015 56.424 56.400 0.016 0.000 0.871 87 E CB 0.379 30.092 29.700 0.022 0.000 1.022 87 E HN 0.109 nan 8.360 nan 0.000 0.418 88 T N 5.942 120.507 114.554 0.019 0.000 2.744 88 T HA 0.381 4.731 4.350 0.000 0.000 0.291 88 T C 0.005 174.732 174.700 0.044 0.000 0.957 88 T CA -0.482 61.633 62.100 0.026 0.000 1.002 88 T CB 0.046 68.923 68.868 0.015 0.000 0.919 88 T HN 0.429 nan 8.240 nan 0.000 0.468 89 I N 0.006 120.619 120.570 0.072 0.000 2.646 89 I HA 0.882 5.052 4.170 0.000 0.000 0.299 89 I C -0.393 175.771 176.117 0.078 0.000 1.036 89 I CA -0.729 60.609 61.300 0.064 0.000 1.074 89 I CB 2.313 40.352 38.000 0.065 0.000 1.258 89 I HN 0.386 nan 8.210 nan 0.000 0.430 90 S N 2.610 118.340 115.700 0.051 0.000 2.595 90 S HA 0.940 5.410 4.470 0.000 0.000 0.281 90 S C -0.860 173.763 174.600 0.038 0.000 1.117 90 S CA -0.691 57.549 58.200 0.066 0.000 0.873 90 S CB 2.027 65.278 63.200 0.085 0.000 1.108 90 S HN 1.034 nan 8.310 nan 0.000 0.477 91 A N 0.648 123.503 122.820 0.059 0.000 2.486 91 A HA 0.963 5.283 4.320 0.000 0.000 0.300 91 A C -1.059 176.558 177.584 0.056 0.000 1.048 91 A CA -0.555 51.505 52.037 0.038 0.000 0.696 91 A CB 1.480 20.504 19.000 0.040 0.000 1.278 91 A HN 1.337 nan 8.150 nan 0.000 0.405 92 A N 0.709 123.572 122.820 0.072 0.000 2.587 92 A HA 0.861 5.182 4.320 0.000 0.000 0.293 92 A C -1.520 176.085 177.584 0.035 0.000 1.087 92 A CA -0.346 51.727 52.037 0.058 0.000 0.692 92 A CB 1.202 20.259 19.000 0.095 0.000 1.291 92 A HN 1.791 nan 8.150 nan 0.000 0.407 93 I N 0.695 121.267 120.570 0.003 0.000 2.686 93 I HA 0.724 4.894 4.170 0.000 0.000 0.295 93 I C -0.188 175.925 176.117 -0.007 0.000 1.114 93 I CA 0.286 61.582 61.300 -0.007 0.000 1.038 93 I CB 2.408 40.385 38.000 -0.039 0.000 1.238 93 I HN 1.005 nan 8.210 nan 0.000 0.420 94 S N 5.462 121.157 115.700 -0.008 0.000 2.588 94 S HA 0.903 5.373 4.470 0.000 0.000 0.275 94 S C -1.591 172.997 174.600 -0.021 0.000 1.130 94 S CA -0.695 57.493 58.200 -0.021 0.000 0.855 94 S CB 1.917 65.098 63.200 -0.032 0.000 1.116 94 S HN 0.447 nan 8.310 nan 0.000 0.472 95 V N 1.232 121.125 119.914 -0.035 0.000 2.524 95 V HA 0.764 4.884 4.120 0.000 0.000 0.297 95 V C 0.094 176.133 176.094 -0.092 0.000 1.035 95 V CA -0.605 61.675 62.300 -0.033 0.000 0.867 95 V CB 1.271 33.089 31.823 -0.009 0.000 1.004 95 V HN 1.271 nan 8.190 nan 0.000 0.426 96 A N 6.587 129.316 122.820 -0.152 0.000 2.302 96 A HA 0.776 5.096 4.320 0.000 0.000 0.295 96 A C -0.336 177.034 177.584 -0.357 0.000 1.235 96 A CA -0.208 51.584 52.037 -0.409 0.000 0.876 96 A CB 0.029 18.580 19.000 -0.749 0.000 1.133 96 A HN 0.787 nan 8.150 nan 0.000 0.533 97 I N 5.429 125.840 120.570 -0.266 0.000 2.336 97 I HA 0.316 4.486 4.170 0.000 0.000 0.292 97 I C -1.988 174.139 176.117 0.016 0.000 0.991 97 I CA -2.168 59.100 61.300 -0.054 0.000 1.227 97 I CB 2.212 40.197 38.000 -0.024 0.000 1.366 97 I HN 0.500 nan 8.210 nan 0.000 0.466 98 P HA 0.142 nan 4.420 nan 0.000 0.281 98 P C -0.100 177.295 177.300 0.159 0.000 1.249 98 P CA -0.582 62.755 63.100 0.396 0.000 0.810 98 P CB 1.739 33.669 31.700 0.384 0.000 1.008 99 K N 1.127 121.609 120.400 0.137 0.000 2.057 99 K HA -0.126 4.194 4.320 0.000 0.000 0.206 99 K C 0.502 177.113 176.600 0.020 0.000 1.050 99 K CA 1.066 57.390 56.287 0.061 0.000 0.935 99 K CB -0.287 32.247 32.500 0.057 0.000 0.715 99 K HN 0.412 nan 8.250 nan 0.000 0.439 100 D N 1.251 121.645 120.400 -0.011 0.000 2.338 100 D HA 0.002 4.642 4.640 0.000 0.000 0.255 100 D C 0.312 176.568 176.300 -0.073 0.000 1.237 100 D CA 0.065 54.024 54.000 -0.068 0.000 0.883 100 D CB 1.020 41.735 40.800 -0.141 0.000 1.087 100 D HN -0.035 nan 8.370 nan 0.000 0.485 101 K N 1.810 122.182 120.400 -0.048 0.000 2.515 101 K HA -0.073 4.248 4.320 0.000 0.000 0.196 101 K C 1.618 178.182 176.600 -0.061 0.000 1.038 101 K CA 0.422 56.687 56.287 -0.037 0.000 0.967 101 K CB -0.365 32.123 32.500 -0.021 0.000 0.780 101 K HN 0.470 nan 8.250 nan 0.000 0.483 102 S N -0.330 115.311 115.700 -0.098 0.000 2.527 102 S HA 0.069 4.539 4.470 0.000 0.000 0.222 102 S C 1.035 175.534 174.600 -0.168 0.000 0.985 102 S CA -0.191 57.942 58.200 -0.112 0.000 0.921 102 S CB -0.186 62.945 63.200 -0.115 0.000 0.772 102 S HN 0.083 nan 8.310 nan 0.000 0.529 103 L N 1.706 122.783 121.223 -0.244 0.000 2.416 103 L HA 0.462 4.802 4.340 0.000 0.000 0.262 103 L C 0.823 177.607 176.870 -0.144 0.000 1.093 103 L CA -1.266 53.334 54.840 -0.400 0.000 0.801 103 L CB 0.884 42.460 42.059 -0.806 0.000 1.191 103 L HN 0.420 nan 8.230 nan 0.000 0.459 104 C N -0.807 118.474 119.300 -0.032 0.000 2.347 104 C HA 0.829 5.289 4.460 0.000 0.000 0.366 104 C C 0.647 175.845 174.990 0.347 0.000 1.241 104 C CA -0.747 58.368 59.018 0.163 0.000 2.360 104 C CB 0.373 28.231 27.740 0.197 0.000 2.290 104 C HN 0.821 nan 8.230 nan 0.000 0.587 105 G N 0.049 109.017 108.800 0.281 0.000 2.451 105 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 105 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 105 G C -1.366 173.724 174.900 0.316 0.000 1.166 105 G CA -0.522 44.773 45.100 0.324 0.000 0.884 105 G HN 0.960 nan 8.290 nan 0.000 0.514 106 L N 1.208 122.627 121.223 0.326 0.000 2.313 106 L HA 0.623 4.963 4.340 0.000 0.000 0.283 106 L C -0.483 176.448 176.870 0.100 0.000 1.013 106 L CA -0.717 54.260 54.840 0.228 0.000 0.816 106 L CB 1.325 43.575 42.059 0.317 0.000 1.236 106 L HN 0.398 nan 8.230 nan 0.000 0.419 107 I N 5.872 126.485 120.570 0.072 0.000 2.359 107 I HA 0.437 4.608 4.170 0.000 0.000 0.294 107 I C -0.286 175.848 176.117 0.027 0.000 0.987 107 I CA -0.366 60.957 61.300 0.038 0.000 1.225 107 I CB 1.442 39.464 38.000 0.037 0.000 1.366 107 I HN 0.479 nan 8.210 nan 0.000 0.466 108 M N 6.071 125.681 119.600 0.016 0.000 2.530 108 M HA 0.453 4.933 4.480 0.000 0.000 0.307 108 M C -0.625 175.689 176.300 0.024 0.000 1.161 108 M CA -0.623 54.688 55.300 0.018 0.000 0.903 108 M CB 2.326 34.933 32.600 0.012 0.000 1.711 108 M HN 0.544 nan 8.290 nan 0.000 0.451 109 E N 1.870 122.093 120.200 0.038 0.000 2.343 109 E HA 0.633 4.983 4.350 0.000 0.000 0.270 109 E C -2.062 174.615 176.600 0.129 0.000 0.895 109 E CA -0.647 55.784 56.400 0.052 0.000 0.767 109 E CB 3.219 32.925 29.700 0.010 0.000 1.248 109 E HN 0.616 nan 8.360 nan 0.000 0.440 110 Y N 0.469 120.751 120.300 -0.030 0.000 2.581 110 Y HA 0.349 4.900 4.550 0.000 0.000 0.337 110 Y C -1.747 174.138 175.900 -0.024 0.000 1.108 110 Y CA -0.585 57.498 58.100 -0.028 0.000 1.033 110 Y CB 1.717 40.163 38.460 -0.025 0.000 1.318 110 Y HN 0.716 nan 8.280 nan 0.000 0.459 111 E N 3.188 122.885 120.200 -0.838 0.000 2.392 111 E HA 0.751 5.101 4.350 0.000 0.000 0.279 111 E C -1.410 174.710 176.600 -0.800 0.000 0.964 111 E CA -0.676 55.383 56.400 -0.568 0.000 0.777 111 E CB 1.993 31.510 29.700 -0.306 0.000 1.249 111 E HN 1.109 nan 8.360 nan 0.000 0.449 112 G N 0.930 109.497 108.800 -0.388 0.000 2.328 112 G HA2 0.279 4.240 3.960 0.000 0.000 0.295 112 G HA3 0.279 4.240 3.960 0.000 0.000 0.295 112 G C -1.477 173.380 174.900 -0.071 0.000 1.413 112 G CA -1.005 43.948 45.100 -0.245 0.000 0.817 112 G HN 0.306 nan 8.290 nan 0.000 0.546 113 K N 0.579 120.960 120.400 -0.031 0.000 2.187 113 K HA 0.460 4.780 4.320 0.000 0.000 0.242 113 K C 0.017 176.636 176.600 0.032 0.000 1.179 113 K CA -0.148 56.141 56.287 0.004 0.000 1.097 113 K CB -0.421 32.079 32.500 -0.000 0.000 1.634 113 K HN 0.745 nan 8.250 nan 0.000 0.335 114 C N -1.998 117.332 119.300 0.050 0.000 3.336 114 C HA 0.600 5.060 4.460 0.000 0.000 0.339 114 C C 0.346 175.374 174.990 0.063 0.000 1.468 114 C CA -1.242 57.816 59.018 0.066 0.000 1.287 114 C CB 1.007 28.812 27.740 0.110 0.000 1.682 114 C HN 0.567 nan 8.230 nan 0.000 0.451 115 S N 0.380 116.113 115.700 0.055 0.000 2.614 115 S HA 0.268 4.738 4.470 0.000 0.000 0.265 115 S C 0.839 175.473 174.600 0.058 0.000 1.303 115 S CA 0.133 58.360 58.200 0.046 0.000 1.000 115 S CB 0.826 64.044 63.200 0.030 0.000 0.935 115 S HN 1.088 nan 8.310 nan 0.000 0.551 116 K N 1.039 121.469 120.400 0.049 0.000 2.057 116 K HA -0.120 4.200 4.320 0.000 0.000 0.207 116 K C 1.976 178.600 176.600 0.040 0.000 1.049 116 K CA 1.382 57.699 56.287 0.051 0.000 0.931 116 K CB -0.253 32.272 32.500 0.042 0.000 0.714 116 K HN 0.646 nan 8.250 nan 0.000 0.440 117 K N 0.194 120.609 120.400 0.026 0.000 2.057 117 K HA -0.125 4.196 4.320 0.000 0.000 0.207 117 K C 2.036 178.639 176.600 0.004 0.000 1.049 117 K CA 1.312 57.607 56.287 0.012 0.000 0.931 117 K CB 0.034 32.538 32.500 0.006 0.000 0.714 117 K HN 0.155 nan 8.250 nan 0.000 0.440 118 E N 0.479 120.687 120.200 0.014 0.000 2.106 118 E HA -0.127 4.223 4.350 0.000 0.000 0.192 118 E C 1.979 178.569 176.600 -0.016 0.000 0.984 118 E CA 1.017 57.416 56.400 -0.002 0.000 0.806 118 E CB -0.178 29.534 29.700 0.019 0.000 0.750 118 E HN 0.292 nan 8.360 nan 0.000 0.458 119 A N 1.244 124.102 122.820 0.064 0.000 1.902 119 A HA -0.222 4.098 4.320 0.000 0.000 0.217 119 A C 2.158 179.755 177.584 0.021 0.000 1.181 119 A CA 1.792 53.913 52.037 0.141 0.000 0.623 119 A CB -0.473 18.671 19.000 0.240 0.000 0.818 119 A HN 0.287 nan 8.150 nan 0.000 0.443 120 E N -0.255 119.953 120.200 0.014 0.000 2.106 120 E HA -0.211 4.140 4.350 0.000 0.000 0.192 120 E C 2.065 178.632 176.600 -0.055 0.000 0.984 120 E CA 1.398 57.791 56.400 -0.012 0.000 0.806 120 E CB -0.116 29.583 29.700 -0.002 0.000 0.750 120 E HN 0.609 nan 8.360 nan 0.000 0.458 121 K N -0.346 120.014 120.400 -0.066 0.000 2.057 121 K HA -0.130 4.190 4.320 0.000 0.000 0.207 121 K C 2.008 178.527 176.600 -0.135 0.000 1.049 121 K CA 1.833 58.071 56.287 -0.083 0.000 0.931 121 K CB -0.065 32.393 32.500 -0.069 0.000 0.714 121 K HN 0.091 nan 8.250 nan 0.000 0.440 122 T N 0.476 114.896 114.554 -0.224 0.000 2.737 122 T HA -0.123 4.228 4.350 0.000 0.000 0.265 122 T C 1.737 176.252 174.700 -0.307 0.000 1.038 122 T CA 1.273 63.153 62.100 -0.366 0.000 1.144 122 T CB -0.177 68.220 68.868 -0.786 0.000 0.866 122 T HN 0.064 nan 8.240 nan 0.000 0.434 123 V N 1.353 121.124 119.914 -0.239 0.000 2.626 123 V HA -0.111 4.009 4.120 0.000 0.000 0.252 123 V C 2.496 178.544 176.094 -0.076 0.000 1.067 123 V CA 1.564 63.802 62.300 -0.103 0.000 1.081 123 V CB -0.422 31.401 31.823 0.000 0.000 0.686 123 V HN 0.371 nan 8.190 nan 0.000 0.468 124 R N -0.330 120.121 120.500 -0.081 0.000 2.090 124 R HA -0.153 4.187 4.340 0.000 0.000 0.228 124 R C 2.260 178.516 176.300 -0.073 0.000 1.110 124 R CA 1.547 57.605 56.100 -0.070 0.000 0.973 124 R CB -0.261 30.001 30.300 -0.063 0.000 0.869 124 R HN 0.497 nan 8.270 nan 0.000 0.440 125 E N 1.064 121.214 120.200 -0.084 0.000 2.110 125 E HA -0.147 4.203 4.350 0.000 0.000 0.193 125 E C 1.821 178.384 176.600 -0.061 0.000 0.988 125 E CA 1.458 57.814 56.400 -0.073 0.000 0.804 125 E CB -0.045 29.602 29.700 -0.087 0.000 0.745 125 E HN 0.199 nan 8.360 nan 0.000 0.458 126 M N -0.355 119.203 119.600 -0.070 0.000 2.159 126 M HA -0.118 4.362 4.480 0.000 0.000 0.263 126 M C 2.256 178.542 176.300 -0.023 0.000 1.063 126 M CA 1.660 56.934 55.300 -0.043 0.000 1.110 126 M CB -0.212 32.365 32.600 -0.038 0.000 1.374 126 M HN 0.241 nan 8.290 nan 0.000 0.411 127 A N 0.171 122.971 122.820 -0.034 0.000 1.898 127 A HA -0.175 4.145 4.320 0.000 0.000 0.216 127 A C 2.143 179.710 177.584 -0.029 0.000 1.181 127 A CA 1.742 53.759 52.037 -0.034 0.000 0.620 127 A CB -0.593 18.360 19.000 -0.080 0.000 0.819 127 A HN 0.428 nan 8.150 nan 0.000 0.442 128 K N -0.228 120.145 120.400 -0.045 0.000 2.032 128 K HA -0.118 4.202 4.320 0.000 0.000 0.209 128 K C 1.813 178.436 176.600 0.037 0.000 1.048 128 K CA 1.700 57.976 56.287 -0.018 0.000 0.927 128 K CB -0.329 32.154 32.500 -0.029 0.000 0.712 128 K HN 0.503 nan 8.250 nan 0.000 0.441 129 I N 0.511 121.088 120.570 0.012 0.000 2.226 129 I HA -0.208 3.962 4.170 0.000 0.000 0.245 129 I C 2.418 178.545 176.117 0.016 0.000 1.100 129 I CA 1.369 62.673 61.300 0.008 0.000 1.374 129 I CB -0.549 37.443 38.000 -0.013 0.000 1.057 129 I HN 0.394 nan 8.210 nan 0.000 0.413 130 G N 0.432 109.254 108.800 0.038 0.000 2.418 130 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 130 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 130 G C 1.493 176.414 174.900 0.035 0.000 1.158 130 G CA 0.516 45.634 45.100 0.030 0.000 0.771 130 G HN 0.209 nan 8.290 nan 0.000 0.545 131 F N 1.188 121.064 119.950 -0.122 0.000 2.259 131 F HA 0.133 4.660 4.527 0.000 0.000 0.298 131 F C 2.697 178.427 175.800 -0.117 0.000 1.088 131 F CA 0.895 58.823 58.000 -0.120 0.000 1.358 131 F CB -0.170 38.839 39.000 0.014 0.000 1.040 131 F HN 0.248 nan 8.300 nan 0.000 0.505 132 E N -0.530 119.718 120.200 0.080 0.000 2.106 132 E HA -0.224 4.126 4.350 0.000 0.000 0.192 132 E C 2.219 178.783 176.600 -0.060 0.000 0.984 132 E CA 1.274 57.684 56.400 0.018 0.000 0.806 132 E CB -0.233 29.479 29.700 0.021 0.000 0.750 132 E HN 0.390 nan 8.360 nan 0.000 0.458 133 M N 0.033 119.573 119.600 -0.099 0.000 2.229 133 M HA -0.123 4.357 4.480 0.000 0.000 0.264 133 M C 2.103 178.266 176.300 -0.228 0.000 1.063 133 M CA 1.404 56.622 55.300 -0.136 0.000 1.114 133 M CB -0.013 32.510 32.600 -0.127 0.000 1.387 133 M HN -0.046 nan 8.290 nan 0.000 0.420 134 R N -0.349 119.906 120.500 -0.409 0.000 2.200 134 R HA 0.095 4.435 4.340 0.000 0.000 0.208 134 R C 1.123 177.165 176.300 -0.431 0.000 1.033 134 R CA 0.694 56.385 56.100 -0.681 0.000 1.000 134 R CB 0.037 29.359 30.300 -1.629 0.000 0.906 134 R HN 0.547 nan 8.270 nan 0.000 0.462 135 G N 0.444 109.109 108.800 -0.226 0.000 2.182 135 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 135 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 135 G C -0.629 174.377 174.900 0.177 0.000 1.042 135 G CA -0.171 44.927 45.100 -0.004 0.000 0.775 135 G HN 0.118 nan 8.290 nan 0.000 0.501 136 W N 0.241 121.450 121.300 -0.151 0.000 2.448 136 W HA 0.639 5.299 4.660 0.000 0.000 0.339 136 W C 0.569 177.117 176.519 0.048 0.000 1.124 136 W CA -2.021 55.218 57.345 -0.177 0.000 1.262 136 W CB 0.696 29.811 29.460 -0.574 0.000 1.251 136 W HN 0.278 nan 8.180 nan 0.000 0.597 137 E N 1.907 122.293 120.200 0.309 0.000 2.290 137 E HA 0.214 4.564 4.350 0.000 0.000 0.277 137 E C -0.932 175.914 176.600 0.409 0.000 1.035 137 E CA -0.609 55.957 56.400 0.276 0.000 0.873 137 E CB 0.723 30.512 29.700 0.148 0.000 1.029 137 E HN 0.315 nan 8.360 nan 0.000 0.419 138 L N 5.059 126.487 121.223 0.342 0.000 2.290 138 L HA 0.169 4.509 4.340 0.000 0.000 0.284 138 L C 0.358 177.269 176.870 0.068 0.000 1.078 138 L CA 0.411 55.355 54.840 0.172 0.000 0.815 138 L CB 1.338 43.409 42.059 0.019 0.000 1.162 138 L HN 0.702 nan 8.230 nan 0.000 0.435 139 D N 3.502 123.921 120.400 0.032 0.000 2.202 139 D HA 0.066 4.706 4.640 0.000 0.000 0.214 139 D C 0.231 176.517 176.300 -0.025 0.000 0.967 139 D CA 1.053 55.062 54.000 0.015 0.000 0.871 139 D CB 0.402 41.216 40.800 0.023 0.000 1.020 139 D HN 0.657 nan 8.370 nan 0.000 0.474 140 R N -1.294 119.165 120.500 -0.067 0.000 2.741 140 R HA 0.457 4.797 4.340 0.000 0.000 0.276 140 R C -1.645 174.583 176.300 -0.120 0.000 1.028 140 R CA -0.809 55.247 56.100 -0.075 0.000 0.865 140 R CB 0.355 30.629 30.300 -0.043 0.000 1.268 140 R HN -0.027 nan 8.270 nan 0.000 0.475 141 I N 1.125 121.636 120.570 -0.099 0.000 2.447 141 I HA 0.334 4.504 4.170 0.000 0.000 0.287 141 I C -0.507 175.571 176.117 -0.066 0.000 1.023 141 I CA -0.766 60.470 61.300 -0.107 0.000 1.083 141 I CB 2.217 40.151 38.000 -0.111 0.000 1.245 141 I HN 0.522 nan 8.210 nan 0.000 0.434 142 E N 4.956 125.123 120.200 -0.055 0.000 2.166 142 E HA 0.573 4.923 4.350 0.000 0.000 0.275 142 E C -0.886 175.696 176.600 -0.030 0.000 0.941 142 E CA -0.476 55.904 56.400 -0.034 0.000 0.784 142 E CB 2.254 31.941 29.700 -0.023 0.000 1.115 142 E HN 0.678 nan 8.360 nan 0.000 0.399 143 S N 2.738 118.424 115.700 -0.023 0.000 2.579 143 S HA 0.692 5.162 4.470 0.000 0.000 0.272 143 S C -0.883 173.711 174.600 -0.010 0.000 1.141 143 S CA -0.890 57.299 58.200 -0.018 0.000 0.843 143 S CB 1.473 64.659 63.200 -0.023 0.000 1.122 143 S HN 0.314 nan 8.310 nan 0.000 0.468 144 I N 0.702 121.268 120.570 -0.007 0.000 2.802 144 I HA 0.838 5.008 4.170 0.000 0.000 0.298 144 I C -0.251 175.869 176.117 0.005 0.000 1.176 144 I CA -0.581 60.719 61.300 -0.001 0.000 1.025 144 I CB 1.624 39.622 38.000 -0.003 0.000 1.243 144 I HN 1.166 nan 8.210 nan 0.000 0.424 145 A N 4.087 126.917 122.820 0.016 0.000 2.594 145 A HA 0.906 5.226 4.320 0.000 0.000 0.291 145 A C -1.803 175.804 177.584 0.038 0.000 1.105 145 A CA -0.674 51.380 52.037 0.029 0.000 0.694 145 A CB 2.382 21.404 19.000 0.038 0.000 1.291 145 A HN 0.540 nan 8.150 nan 0.000 0.410 146 V N 0.457 120.403 119.914 0.053 0.000 3.012 146 V HA 0.708 4.828 4.120 0.000 0.000 0.307 146 V C -1.333 174.812 176.094 0.084 0.000 1.166 146 V CA -0.249 62.092 62.300 0.068 0.000 0.974 146 V CB 2.049 33.920 31.823 0.081 0.000 1.040 146 V HN 1.241 nan 8.190 nan 0.000 0.428 147 E N 4.049 124.303 120.200 0.089 0.000 2.336 147 E HA 0.712 5.062 4.350 0.000 0.000 0.267 147 E C -1.574 175.113 176.600 0.146 0.000 0.906 147 E CA -0.879 55.581 56.400 0.100 0.000 0.781 147 E CB 2.576 32.314 29.700 0.064 0.000 1.261 147 E HN 0.832 nan 8.360 nan 0.000 0.436 148 H N 0.038 119.128 119.070 0.034 0.000 2.856 148 H HA 0.328 4.885 4.556 0.000 0.000 0.355 148 H C -1.546 173.796 175.328 0.023 0.000 1.079 148 H CA -0.454 55.612 56.048 0.030 0.000 1.240 148 H CB 2.271 32.056 29.762 0.038 0.000 1.701 148 H HN 0.505 nan 8.280 nan 0.000 0.527 149 T N 5.266 119.572 114.554 -0.413 0.000 2.753 149 T HA 0.226 4.576 4.350 0.000 0.000 0.297 149 T C -0.180 174.339 174.700 -0.302 0.000 0.981 149 T CA -0.627 61.331 62.100 -0.237 0.000 0.956 149 T CB 0.409 69.177 68.868 -0.167 0.000 0.936 149 T HN 0.364 nan 8.240 nan 0.000 0.463 150 V N 4.648 124.543 119.914 -0.032 0.000 2.599 150 V HA 0.010 4.130 4.120 0.000 0.000 0.300 150 V C 1.331 177.438 176.094 0.021 0.000 1.034 150 V CA 0.567 62.915 62.300 0.081 0.000 1.115 150 V CB 0.341 32.230 31.823 0.109 0.000 0.934 150 V HN 0.919 nan 8.190 nan 0.000 0.485 151 E N 3.170 123.401 120.200 0.052 0.000 2.132 151 E HA 0.009 4.359 4.350 0.000 0.000 0.193 151 E C 1.469 178.090 176.600 0.035 0.000 0.951 151 E CA 0.449 56.864 56.400 0.026 0.000 0.843 151 E CB 0.364 30.081 29.700 0.029 0.000 0.807 151 E HN 0.607 nan 8.360 nan 0.000 0.467 152 K N -0.353 120.079 120.400 0.053 0.000 2.735 152 K HA 0.319 4.639 4.320 0.000 0.000 0.197 152 K C -0.788 175.838 176.600 0.045 0.000 1.468 152 K CA 0.208 56.519 56.287 0.039 0.000 1.109 152 K CB 1.044 33.563 32.500 0.031 0.000 1.732 152 K HN 0.000 nan 8.250 nan 0.000 0.541 153 L N 1.015 122.272 121.223 0.057 0.000 2.661 153 L HA 0.671 5.011 4.340 0.000 0.000 0.263 153 L C -1.205 175.694 176.870 0.048 0.000 0.956 153 L CA -0.550 54.318 54.840 0.047 0.000 0.918 153 L CB 1.665 43.739 42.059 0.025 0.000 1.280 153 L HN 0.310 nan 8.230 nan 0.000 0.416 154 G N 2.022 110.855 108.800 0.054 0.000 2.630 154 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 154 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 154 G C -1.903 172.934 174.900 -0.105 0.000 1.285 154 G CA -0.611 44.449 45.100 -0.066 0.000 0.958 154 G HN 0.643 nan 8.290 nan 0.000 0.479 155 C N 0.264 119.411 119.300 -0.255 0.000 2.535 155 C HA 0.864 5.324 4.460 0.000 0.000 0.319 155 C C 0.114 175.053 174.990 -0.086 0.000 1.171 155 C CA -0.052 58.915 59.018 -0.086 0.000 1.394 155 C CB 0.274 27.995 27.740 -0.031 0.000 1.990 155 C HN 1.191 nan 8.230 nan 0.000 0.466 156 A N 4.725 127.583 122.820 0.063 0.000 2.330 156 A HA 0.889 5.209 4.320 0.000 0.000 0.327 156 A C -1.193 176.539 177.584 0.246 0.000 1.155 156 A CA -0.362 51.748 52.037 0.121 0.000 0.803 156 A CB 0.816 19.884 19.000 0.114 0.000 1.208 156 A HN 1.326 nan 8.150 nan 0.000 0.477 157 F N 1.805 121.788 119.950 0.055 0.000 2.591 157 F HA 0.719 5.246 4.527 0.000 0.000 0.309 157 F C -0.408 175.432 175.800 0.067 0.000 1.098 157 F CA -0.226 57.823 58.000 0.081 0.000 0.937 157 F CB 1.823 40.828 39.000 0.009 0.000 1.250 157 F HN 0.887 nan 8.300 nan 0.000 0.447 158 A N 3.906 126.335 122.820 -0.652 0.000 2.455 158 A HA 0.995 5.315 4.320 0.000 0.000 0.300 158 A C -1.732 175.417 177.584 -0.724 0.000 1.040 158 A CA -0.074 51.646 52.037 -0.528 0.000 0.697 158 A CB 1.359 20.253 19.000 -0.176 0.000 1.265 158 A HN 1.782 nan 8.150 nan 0.000 0.407 159 A N 0.380 122.905 122.820 -0.492 0.000 2.609 159 A HA 0.929 5.250 4.320 0.000 0.000 0.291 159 A C -0.597 176.947 177.584 -0.067 0.000 1.096 159 A CA -0.007 51.877 52.037 -0.256 0.000 0.684 159 A CB 1.306 20.157 19.000 -0.248 0.000 1.282 159 A HN 2.487 nan 8.150 nan 0.000 0.412 160 A N 0.532 123.358 122.820 0.010 0.000 2.323 160 A HA 0.734 5.054 4.320 0.000 0.000 0.305 160 A C 0.017 177.642 177.584 0.069 0.000 1.275 160 A CA 0.219 52.275 52.037 0.032 0.000 0.804 160 A CB 0.281 19.299 19.000 0.030 0.000 1.152 160 A HN 2.262 nan 8.150 nan 0.000 0.487 161 A N 2.900 125.762 122.820 0.069 0.000 2.260 161 A HA 0.642 4.962 4.320 0.000 0.000 0.308 161 A C -0.532 177.116 177.584 0.107 0.000 1.254 161 A CA -0.324 51.767 52.037 0.089 0.000 0.874 161 A CB -0.023 19.012 19.000 0.058 0.000 1.153 161 A HN 0.706 nan 8.150 nan 0.000 0.527 162 L N 3.116 124.418 121.223 0.131 0.000 2.305 162 L HA 0.498 4.838 4.340 0.000 0.000 0.281 162 L C 0.231 177.252 176.870 0.253 0.000 1.085 162 L CA 0.349 55.258 54.840 0.115 0.000 0.813 162 L CB 0.436 42.528 42.059 0.054 0.000 1.157 162 L HN 0.877 nan 8.230 nan 0.000 0.436 163 W N 2.556 123.750 121.300 -0.176 0.000 3.305 163 W HA 0.402 5.062 4.660 0.000 0.000 0.398 163 W C -1.578 174.689 176.519 -0.420 0.000 1.077 163 W CA -0.681 56.552 57.345 -0.186 0.000 1.137 163 W CB 1.481 30.954 29.460 0.021 0.000 1.501 163 W HN 0.193 nan 8.180 nan 0.000 0.612 164 Y N 2.155 122.153 120.300 -0.503 0.000 2.462 164 Y HA 0.325 4.875 4.550 0.000 0.000 0.346 164 Y C 0.440 176.267 175.900 -0.121 0.000 0.976 164 Y CA -0.971 56.908 58.100 -0.369 0.000 1.044 164 Y CB 1.902 40.007 38.460 -0.591 0.000 1.230 164 Y HN -0.036 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.451 120.400 0.084 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.339 56.287 0.087 0.000 0.838 165 K CB 0.000 32.533 32.500 0.055 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543