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 3ncp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQXX XXXXXXXXXX DATA SEQUENCE XEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.295 121.705 120.400 0.017 0.000 2.498 2 K HA 0.529 4.849 4.320 0.000 0.000 0.254 2 K C -1.612 174.996 176.600 0.015 0.000 0.933 2 K CA -0.778 55.517 56.287 0.014 0.000 0.806 2 K CB 3.006 35.511 32.500 0.008 0.000 1.301 2 K HN 0.682 nan 8.250 nan 0.000 0.432 3 K N 3.326 123.739 120.400 0.022 0.000 2.227 3 K HA 0.301 4.621 4.320 0.000 0.000 0.280 3 K C -0.418 176.200 176.600 0.029 0.000 1.041 3 K CA -0.476 55.827 56.287 0.027 0.000 0.905 3 K CB 0.560 33.081 32.500 0.034 0.000 1.068 3 K HN 0.471 nan 8.250 nan 0.000 0.470 4 I N 4.310 124.889 120.570 0.014 0.000 2.307 4 I HA 0.194 4.364 4.170 0.000 0.000 0.287 4 I C -0.066 176.067 176.117 0.026 0.000 1.054 4 I CA -0.389 60.913 61.300 0.004 0.000 1.218 4 I CB 0.896 38.867 38.000 -0.049 0.000 1.398 4 I HN 0.715 nan 8.210 nan 0.000 0.475 5 E N 5.006 125.245 120.200 0.065 0.000 2.175 5 E HA 0.715 5.065 4.350 0.000 0.000 0.278 5 E C -1.047 175.574 176.600 0.034 0.000 0.969 5 E CA -0.554 55.902 56.400 0.092 0.000 0.796 5 E CB 1.721 31.537 29.700 0.193 0.000 1.104 5 E HN 0.768 nan 8.360 nan 0.000 0.395 6 A N 4.420 127.249 122.820 0.015 0.000 2.422 6 A HA 0.592 4.912 4.320 0.000 0.000 0.302 6 A C -1.430 176.150 177.584 -0.007 0.000 1.041 6 A CA -0.696 51.316 52.037 -0.042 0.000 0.708 6 A CB 0.896 19.879 19.000 -0.028 0.000 1.257 6 A HN 0.554 nan 8.150 nan 0.000 0.414 7 I N 2.443 122.990 120.570 -0.037 0.000 2.382 7 I HA 0.501 4.671 4.170 0.000 0.000 0.285 7 I C -0.087 176.023 176.117 -0.011 0.000 1.007 7 I CA -0.400 60.897 61.300 -0.006 0.000 1.142 7 I CB 1.778 39.791 38.000 0.022 0.000 1.289 7 I HN 0.572 nan 8.210 nan 0.000 0.453 8 V N 2.893 122.818 119.914 0.017 0.000 2.914 8 V HA 0.660 4.780 4.120 0.000 0.000 0.314 8 V C 0.014 176.134 176.094 0.043 0.000 1.084 8 V CA -1.303 61.020 62.300 0.038 0.000 0.963 8 V CB 1.790 33.665 31.823 0.086 0.000 1.025 8 V HN 0.597 nan 8.190 nan 0.000 0.432 9 R N 2.259 122.781 120.500 0.036 0.000 2.538 9 R HA 0.323 4.663 4.340 0.000 0.000 0.282 9 R C 1.555 177.895 176.300 0.067 0.000 1.009 9 R CA 0.467 56.586 56.100 0.031 0.000 1.063 9 R CB 0.638 30.946 30.300 0.014 0.000 0.945 9 R HN 1.045 nan 8.270 nan 0.000 0.414 10 A N 3.978 126.829 122.820 0.050 0.000 1.948 10 A HA -0.266 4.054 4.320 0.000 0.000 0.220 10 A C 1.671 179.318 177.584 0.106 0.000 1.177 10 A CA 1.806 53.886 52.037 0.071 0.000 0.636 10 A CB -0.273 18.745 19.000 0.030 0.000 0.815 10 A HN 0.838 nan 8.150 nan 0.000 0.449 11 E N 0.192 120.431 120.200 0.066 0.000 2.110 11 E HA -0.147 4.203 4.350 0.000 0.000 0.193 11 E C 1.857 178.493 176.600 0.060 0.000 0.988 11 E CA 1.328 57.761 56.400 0.054 0.000 0.804 11 E CB -0.080 29.636 29.700 0.026 0.000 0.745 11 E HN 0.419 nan 8.360 nan 0.000 0.458 12 K N -0.075 120.366 120.400 0.067 0.000 2.305 12 K HA 0.016 4.336 4.320 0.000 0.000 0.199 12 K C 1.808 178.449 176.600 0.068 0.000 1.047 12 K CA 0.243 56.563 56.287 0.055 0.000 0.976 12 K CB -0.326 32.201 32.500 0.044 0.000 0.765 12 K HN 0.152 nan 8.250 nan 0.000 0.474 13 F N 3.190 123.141 119.950 0.002 0.000 2.087 13 F HA -0.190 4.337 4.527 0.000 0.000 0.299 13 F C -1.047 174.758 175.800 0.009 0.000 1.100 13 F CA 1.393 59.396 58.000 0.005 0.000 1.226 13 F CB -1.211 37.792 39.000 0.005 0.000 0.983 13 F HN 0.035 nan 8.300 nan 0.000 0.479 14 P HA -0.194 nan 4.420 nan 0.000 0.216 14 P C 1.420 178.563 177.300 -0.261 0.000 1.150 14 P CA 2.176 65.122 63.100 -0.256 0.000 0.843 14 P CB -0.085 31.580 31.700 -0.057 0.000 0.787 15 E N -0.736 119.365 120.200 -0.166 0.000 2.028 15 E HA -0.120 4.230 4.350 0.000 0.000 0.191 15 E C 1.968 178.474 176.600 -0.156 0.000 0.988 15 E CA 1.124 57.453 56.400 -0.118 0.000 0.799 15 E CB -0.535 29.131 29.700 -0.056 0.000 0.755 15 E HN -0.048 nan 8.360 nan 0.000 0.447 16 V N 1.735 121.538 119.914 -0.185 0.000 2.282 16 V HA -0.349 3.771 4.120 0.000 0.000 0.249 16 V C 2.388 178.337 176.094 -0.240 0.000 1.057 16 V CA 2.217 64.416 62.300 -0.168 0.000 1.032 16 V CB -0.617 31.148 31.823 -0.096 0.000 0.645 16 V HN 0.253 nan 8.190 nan 0.000 0.447 17 K N 0.402 120.517 120.400 -0.474 0.000 2.020 17 K HA -0.243 4.077 4.320 0.000 0.000 0.212 17 K C 2.243 178.720 176.600 -0.204 0.000 1.050 17 K CA 1.872 57.907 56.287 -0.421 0.000 0.929 17 K CB -0.443 31.629 32.500 -0.714 0.000 0.714 17 K HN 0.426 nan 8.250 nan 0.000 0.443 18 A N 0.994 123.708 122.820 -0.178 0.000 1.883 18 A HA -0.131 4.189 4.320 0.000 0.000 0.217 18 A C 2.361 179.896 177.584 -0.083 0.000 1.186 18 A CA 2.071 54.048 52.037 -0.100 0.000 0.624 18 A CB -0.965 17.986 19.000 -0.081 0.000 0.822 18 A HN 0.532 nan 8.150 nan 0.000 0.444 19 A N -1.018 121.752 122.820 -0.082 0.000 1.940 19 A HA -0.015 4.305 4.320 0.000 0.000 0.219 19 A C 2.012 179.573 177.584 -0.040 0.000 1.176 19 A CA 1.793 53.797 52.037 -0.054 0.000 0.631 19 A CB -0.439 18.531 19.000 -0.050 0.000 0.814 19 A HN 0.408 nan 8.150 nan 0.000 0.446 20 L N -0.677 120.513 121.223 -0.055 0.000 2.162 20 L HA -0.008 4.332 4.340 0.000 0.000 0.205 20 L C 2.332 179.125 176.870 -0.128 0.000 1.086 20 L CA 1.744 56.578 54.840 -0.010 0.000 0.778 20 L CB -0.625 41.421 42.059 -0.022 0.000 0.928 20 L HN 0.431 nan 8.230 nan 0.000 0.446 21 E N -0.572 119.493 120.200 -0.225 0.000 2.072 21 E HA -0.221 4.129 4.350 0.000 0.000 0.190 21 E C 1.988 178.428 176.600 -0.267 0.000 0.982 21 E CA 0.931 57.070 56.400 -0.435 0.000 0.803 21 E CB -0.110 29.504 29.700 -0.142 0.000 0.755 21 E HN 0.495 nan 8.360 nan 0.000 0.453 22 E N 1.329 121.461 120.200 -0.113 0.000 2.118 22 E HA -0.231 4.119 4.350 0.000 0.000 0.195 22 E C 1.629 178.186 176.600 -0.071 0.000 0.992 22 E CA 0.961 57.327 56.400 -0.056 0.000 0.804 22 E CB 0.076 29.755 29.700 -0.034 0.000 0.741 22 E HN 0.042 nan 8.360 nan 0.000 0.458 23 R N -0.206 120.243 120.500 -0.086 0.000 2.334 23 R HA 0.072 4.412 4.340 0.000 0.000 0.220 23 R C 0.803 176.935 176.300 -0.280 0.000 0.917 23 R CA 0.687 56.737 56.100 -0.084 0.000 1.073 23 R CB 0.201 30.545 30.300 0.074 0.000 1.056 23 R HN 0.395 nan 8.270 nan 0.000 0.506 24 G N 1.332 109.911 108.800 -0.368 0.000 2.256 24 G HA2 -0.279 3.681 3.960 0.000 0.000 0.272 24 G HA3 -0.279 3.681 3.960 0.000 0.000 0.272 24 G C -0.194 174.283 174.900 -0.705 0.000 1.076 24 G CA -0.208 44.586 45.100 -0.509 0.000 0.882 24 G HN 0.332 nan 8.290 nan 0.000 0.497 25 F N 0.615 120.260 119.950 -0.508 0.000 2.371 25 F HA 0.525 5.052 4.527 0.000 0.000 0.343 25 F C 0.732 176.338 175.800 -0.324 0.000 1.150 25 F CA -1.173 56.660 58.000 -0.278 0.000 1.220 25 F CB 0.488 39.398 39.000 -0.151 0.000 1.475 25 F HN 0.190 nan 8.300 nan 0.000 0.521 26 Y N -0.317 120.063 120.300 0.134 0.000 2.418 26 Y HA 0.615 5.165 4.550 -0.000 0.000 0.327 26 Y C 1.354 177.320 175.900 0.110 0.000 1.309 26 Y CA -0.628 57.529 58.100 0.095 0.000 1.423 26 Y CB 0.946 39.434 38.460 0.047 0.000 1.423 26 Y HN 0.488 nan 8.280 nan 0.000 0.532 27 G N 0.009 108.962 108.800 0.254 0.000 2.134 27 G HA2 -0.232 3.728 3.960 0.000 0.000 0.209 27 G HA3 -0.232 3.728 3.960 0.000 0.000 0.209 27 G C -0.219 174.761 174.900 0.134 0.000 0.993 27 G CA -0.055 45.146 45.100 0.168 0.000 0.669 27 G HN 0.644 nan 8.290 nan 0.000 0.519 28 M N -0.065 119.620 119.600 0.141 0.000 2.274 28 M HA 0.794 5.274 4.480 0.000 0.000 0.344 28 M C -0.163 176.202 176.300 0.108 0.000 1.161 28 M CA -0.157 55.216 55.300 0.122 0.000 1.126 28 M CB 1.471 34.155 32.600 0.141 0.000 1.522 28 M HN -0.026 nan 8.290 nan 0.000 0.461 29 T N 2.847 117.449 114.554 0.081 0.000 2.794 29 T HA 0.632 4.982 4.350 0.000 0.000 0.280 29 T C -0.692 174.028 174.700 0.033 0.000 0.987 29 T CA -0.619 61.513 62.100 0.053 0.000 0.993 29 T CB 1.441 70.332 68.868 0.039 0.000 0.939 29 T HN 0.558 nan 8.240 nan 0.000 0.449 30 V N 3.528 123.442 119.914 -0.001 0.000 2.604 30 V HA 0.678 4.798 4.120 0.000 0.000 0.305 30 V C -0.046 175.991 176.094 -0.095 0.000 1.043 30 V CA -0.761 61.485 62.300 -0.090 0.000 0.888 30 V CB 2.075 33.792 31.823 -0.176 0.000 0.995 30 V HN 1.002 nan 8.190 nan 0.000 0.429 31 T N 2.210 116.694 114.554 -0.115 0.000 2.893 31 T HA 0.400 4.750 4.350 0.000 0.000 0.293 31 T C -1.091 173.544 174.700 -0.108 0.000 1.027 31 T CA -0.674 61.376 62.100 -0.083 0.000 0.988 31 T CB 1.775 70.616 68.868 -0.044 0.000 1.043 31 T HN 0.596 nan 8.240 nan 0.000 0.461 32 D N 2.310 122.659 120.400 -0.085 0.000 2.264 32 D HA 0.504 5.144 4.640 0.000 0.000 0.250 32 D C 0.190 176.461 176.300 -0.049 0.000 1.113 32 D CA -0.015 53.939 54.000 -0.077 0.000 0.871 32 D CB 1.743 42.507 40.800 -0.061 0.000 1.167 32 D HN 0.456 nan 8.370 nan 0.000 0.447 33 V N -0.724 119.165 119.914 -0.042 0.000 3.182 33 V HA 0.665 4.785 4.120 0.000 0.000 0.308 33 V C -0.885 175.200 176.094 -0.016 0.000 1.240 33 V CA -1.014 61.273 62.300 -0.022 0.000 1.063 33 V CB 2.408 34.223 31.823 -0.013 0.000 1.076 33 V HN 0.291 nan 8.190 nan 0.000 0.446 34 K N -0.054 120.343 120.400 -0.006 0.000 2.422 34 K HA 0.865 5.185 4.320 0.000 0.000 0.251 34 K C -0.290 176.313 176.600 0.006 0.000 0.933 34 K CA -0.061 56.224 56.287 -0.002 0.000 0.798 34 K CB 2.314 34.812 32.500 -0.003 0.000 1.238 34 K HN 1.335 nan 8.250 nan 0.000 0.428 35 G N 0.442 109.247 108.800 0.008 0.000 2.682 35 G HA2 0.237 4.197 3.960 0.000 0.000 0.303 35 G HA3 0.237 4.197 3.960 0.000 0.000 0.303 35 G C -1.272 173.635 174.900 0.012 0.000 1.341 35 G CA -0.974 44.136 45.100 0.015 0.000 0.784 35 G HN 0.475 nan 8.290 nan 0.000 0.497 36 R N 0.264 120.775 120.500 0.017 0.000 4.158 36 R HA 0.005 4.345 4.340 0.000 0.000 0.269 36 R C 0.499 176.802 176.300 0.005 0.000 0.622 36 R CA 0.694 56.802 56.100 0.013 0.000 0.964 36 R CB -0.911 29.400 30.300 0.018 0.000 0.927 36 R HN 0.550 nan 8.270 nan 0.000 0.329 37 G N 5.116 113.917 108.800 0.002 0.000 2.922 37 G HA2 0.082 4.042 3.960 0.000 0.000 0.335 37 G HA3 0.082 4.042 3.960 0.000 0.000 0.335 37 G C 0.152 175.050 174.900 -0.003 0.000 1.016 37 G CA -0.648 44.451 45.100 -0.001 0.000 1.306 37 G HN 0.545 nan 8.290 nan 0.000 0.465 53 V N 2.766 122.681 119.914 0.001 0.000 2.247 53 V HA 0.251 4.371 4.120 0.000 0.000 0.262 53 V C 0.265 176.360 176.094 0.001 0.000 1.096 53 V CA -0.295 62.005 62.300 0.001 0.000 0.895 53 V CB 0.225 32.050 31.823 0.003 0.000 1.141 53 V HN 0.501 nan 8.190 nan 0.000 0.478 54 T N 6.071 120.624 114.554 -0.000 0.000 2.799 54 T HA 0.332 4.682 4.350 0.000 0.000 0.296 54 T C 0.032 174.732 174.700 -0.000 0.000 0.947 54 T CA -0.207 61.892 62.100 -0.001 0.000 1.141 54 T CB -0.217 68.650 68.868 -0.002 0.000 0.891 54 T HN 0.473 nan 8.240 nan 0.000 0.533 55 L N 6.437 127.660 121.223 0.000 0.000 2.500 55 L HA 0.289 4.629 4.340 0.000 0.000 0.272 55 L C 0.221 177.091 176.870 -0.001 0.000 1.149 55 L CA -0.121 54.720 54.840 0.001 0.000 0.897 55 L CB 0.143 42.202 42.059 0.001 0.000 1.178 55 L HN 0.506 nan 8.230 nan 0.000 0.473 56 L N 6.388 127.610 121.223 -0.001 0.000 2.331 56 L HA 0.525 4.865 4.340 0.000 0.000 0.275 56 L C -1.997 174.870 176.870 -0.004 0.000 1.022 56 L CA -2.090 52.748 54.840 -0.003 0.000 0.812 56 L CB 1.843 43.900 42.059 -0.003 0.000 1.257 56 L HN 0.379 nan 8.230 nan 0.000 0.435 57 P HA 0.131 nan 4.420 nan 0.000 0.267 57 P C -1.271 176.022 177.300 -0.012 0.000 1.205 57 P CA 0.030 63.123 63.100 -0.011 0.000 0.765 57 P CB 0.823 32.515 31.700 -0.012 0.000 0.828 58 K N 1.404 121.793 120.400 -0.018 0.000 2.439 58 K HA 0.594 4.914 4.320 0.000 0.000 0.260 58 K C -1.078 175.492 176.600 -0.049 0.000 1.032 58 K CA -1.191 55.084 56.287 -0.020 0.000 0.882 58 K CB 2.131 34.627 32.500 -0.008 0.000 1.420 58 K HN 0.083 nan 8.250 nan 0.000 0.455 59 V N 2.103 121.979 119.914 -0.063 0.000 2.378 59 V HA 0.223 4.343 4.120 0.000 0.000 0.288 59 V C -0.497 175.533 176.094 -0.106 0.000 1.016 59 V CA -0.776 61.432 62.300 -0.153 0.000 0.840 59 V CB 1.188 32.830 31.823 -0.301 0.000 0.994 59 V HN 0.620 nan 8.190 nan 0.000 0.431 60 K N 5.698 126.036 120.400 -0.102 0.000 2.227 60 K HA 0.632 4.952 4.320 0.000 0.000 0.280 60 K C -1.000 175.567 176.600 -0.055 0.000 1.041 60 K CA -0.191 56.071 56.287 -0.043 0.000 0.905 60 K CB 1.181 33.672 32.500 -0.015 0.000 1.068 60 K HN 0.690 nan 8.250 nan 0.000 0.470 61 L N 3.102 124.329 121.223 0.007 0.000 2.346 61 L HA 0.548 4.888 4.340 0.000 0.000 0.276 61 L C -1.388 175.513 176.870 0.052 0.000 1.006 61 L CA -0.340 54.532 54.840 0.053 0.000 0.817 61 L CB 1.469 43.605 42.059 0.130 0.000 1.272 61 L HN 0.820 nan 8.230 nan 0.000 0.421 62 E N 6.277 126.510 120.200 0.054 0.000 2.274 62 E HA 0.478 4.828 4.350 0.000 0.000 0.269 62 E C -1.420 175.211 176.600 0.051 0.000 0.891 62 E CA -0.425 56.005 56.400 0.049 0.000 0.784 62 E CB 3.127 32.852 29.700 0.043 0.000 1.225 62 E HN 0.612 nan 8.360 nan 0.000 0.412 63 I N 2.750 123.343 120.570 0.039 0.000 2.548 63 I HA 0.275 4.445 4.170 0.000 0.000 0.287 63 I C -1.511 174.621 176.117 0.025 0.000 1.103 63 I CA -0.926 60.398 61.300 0.040 0.000 1.049 63 I CB 1.330 39.351 38.000 0.035 0.000 1.232 63 I HN 0.276 nan 8.210 nan 0.000 0.429 64 V N 7.855 127.794 119.914 0.041 0.000 2.432 64 V HA 0.486 4.606 4.120 0.000 0.000 0.275 64 V C -0.106 176.016 176.094 0.048 0.000 1.043 64 V CA -0.339 61.983 62.300 0.037 0.000 0.925 64 V CB 1.285 33.132 31.823 0.040 0.000 0.985 64 V HN 0.524 nan 8.190 nan 0.000 0.466 65 V N 2.844 122.776 119.914 0.029 0.000 2.925 65 V HA 0.647 4.767 4.120 0.000 0.000 0.311 65 V C -0.230 175.891 176.094 0.044 0.000 1.104 65 V CA -1.353 60.977 62.300 0.049 0.000 0.954 65 V CB 1.983 33.804 31.823 -0.004 0.000 1.022 65 V HN 0.891 nan 8.190 nan 0.000 0.427 66 K N 1.228 121.671 120.400 0.072 0.000 2.527 66 K HA 0.057 4.377 4.320 0.000 0.000 0.278 66 K C 0.123 176.747 176.600 0.040 0.000 0.981 66 K CA 0.350 56.671 56.287 0.056 0.000 1.009 66 K CB 0.352 32.891 32.500 0.066 0.000 0.895 66 K HN 0.705 nan 8.250 nan 0.000 0.493 67 D N 2.261 122.678 120.400 0.028 0.000 2.170 67 D HA -0.243 4.397 4.640 0.000 0.000 0.193 67 D C 1.310 177.621 176.300 0.018 0.000 1.004 67 D CA 2.089 56.100 54.000 0.017 0.000 0.860 67 D CB -0.282 40.528 40.800 0.016 0.000 0.931 67 D HN 0.821 nan 8.370 nan 0.000 0.448 68 D N -0.028 120.390 120.400 0.031 0.000 2.378 68 D HA 0.008 4.648 4.640 0.000 0.000 0.227 68 D C 1.217 177.548 176.300 0.053 0.000 1.012 68 D CA 0.614 54.635 54.000 0.036 0.000 0.905 68 D CB 0.079 40.901 40.800 0.038 0.000 0.895 68 D HN 0.232 nan 8.370 nan 0.000 0.532 69 A N 0.247 123.102 122.820 0.059 0.000 2.431 69 A HA 0.296 4.616 4.320 0.000 0.000 0.239 69 A C 2.139 179.674 177.584 -0.082 0.000 1.230 69 A CA -0.182 51.900 52.037 0.075 0.000 0.928 69 A CB 0.162 19.302 19.000 0.233 0.000 1.006 69 A HN 0.105 nan 8.150 nan 0.000 0.520 70 V N 0.532 120.408 119.914 -0.063 0.000 2.255 70 V HA -0.222 3.898 4.120 0.000 0.000 0.247 70 V C 2.514 178.550 176.094 -0.098 0.000 1.051 70 V CA 2.266 64.512 62.300 -0.090 0.000 1.018 70 V CB -0.528 31.268 31.823 -0.045 0.000 0.641 70 V HN 0.489 nan 8.190 nan 0.000 0.445 71 E N -0.217 119.948 120.200 -0.060 0.000 2.110 71 E HA -0.222 4.128 4.350 0.000 0.000 0.193 71 E C 2.133 178.694 176.600 -0.065 0.000 0.988 71 E CA 1.230 57.598 56.400 -0.052 0.000 0.804 71 E CB -0.227 29.456 29.700 -0.028 0.000 0.745 71 E HN 0.730 nan 8.360 nan 0.000 0.458 72 E N 0.436 120.597 120.200 -0.065 0.000 2.007 72 E HA -0.170 4.180 4.350 0.000 0.000 0.194 72 E C 2.250 178.771 176.600 -0.133 0.000 0.999 72 E CA 2.011 58.379 56.400 -0.053 0.000 0.811 72 E CB 0.039 29.754 29.700 0.025 0.000 0.762 72 E HN 0.154 nan 8.360 nan 0.000 0.450 73 V N -0.286 119.447 119.914 -0.301 0.000 2.324 73 V HA -0.287 3.833 4.120 0.000 0.000 0.250 73 V C 2.271 178.244 176.094 -0.202 0.000 1.060 73 V CA 1.925 63.994 62.300 -0.385 0.000 1.042 73 V CB -0.842 30.610 31.823 -0.618 0.000 0.650 73 V HN 0.273 nan 8.190 nan 0.000 0.450 74 I N 1.766 122.246 120.570 -0.150 0.000 2.163 74 I HA -0.148 4.022 4.170 0.000 0.000 0.243 74 I C 2.859 178.927 176.117 -0.081 0.000 1.085 74 I CA 2.013 63.253 61.300 -0.100 0.000 1.347 74 I CB -1.115 36.837 38.000 -0.079 0.000 1.044 74 I HN 0.475 nan 8.210 nan 0.000 0.408 75 G N 0.690 109.444 108.800 -0.077 0.000 2.422 75 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 75 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 75 G C 1.699 176.564 174.900 -0.058 0.000 1.146 75 G CA 0.513 45.576 45.100 -0.062 0.000 0.769 75 G HN 0.277 nan 8.290 nan 0.000 0.547 76 L N -0.150 121.035 121.223 -0.064 0.000 2.056 76 L HA 0.044 4.384 4.340 0.000 0.000 0.207 76 L C 2.805 179.645 176.870 -0.050 0.000 1.078 76 L CA 0.609 55.418 54.840 -0.051 0.000 0.749 76 L CB -0.308 41.721 42.059 -0.050 0.000 0.901 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 I N -0.418 120.116 120.570 -0.059 0.000 2.193 77 I HA -0.215 3.955 4.170 0.000 0.000 0.240 77 I C 2.593 178.699 176.117 -0.018 0.000 1.084 77 I CA 1.319 62.595 61.300 -0.040 0.000 1.365 77 I CB -0.491 37.482 38.000 -0.046 0.000 1.064 77 I HN 0.138 nan 8.210 nan 0.000 0.410 78 V N -0.087 119.812 119.914 -0.026 0.000 2.324 78 V HA -0.253 3.867 4.120 0.000 0.000 0.250 78 V C 2.039 178.141 176.094 0.012 0.000 1.060 78 V CA 2.225 64.523 62.300 -0.003 0.000 1.042 78 V CB -1.001 30.806 31.823 -0.026 0.000 0.650 78 V HN 0.416 nan 8.190 nan 0.000 0.450 79 N N 1.418 120.100 118.700 -0.030 0.000 2.300 79 N HA -0.052 4.688 4.740 0.000 0.000 0.179 79 N C 2.019 177.539 175.510 0.017 0.000 1.016 79 N CA 1.821 54.844 53.050 -0.044 0.000 0.876 79 N CB -0.214 38.228 38.487 -0.076 0.000 0.979 79 N HN 0.811 nan 8.380 nan 0.000 0.432 80 S N -0.393 115.316 115.700 0.015 0.000 2.503 80 S HA 0.284 4.754 4.470 0.000 0.000 0.217 80 S C 1.817 176.443 174.600 0.044 0.000 0.999 80 S CA 0.253 58.465 58.200 0.020 0.000 0.914 80 S CB 0.268 63.456 63.200 -0.019 0.000 0.782 80 S HN 0.272 nan 8.310 nan 0.000 0.520 81 A N 1.017 123.874 122.820 0.063 0.000 2.132 81 A HA 0.410 4.730 4.320 0.000 0.000 0.213 81 A C 0.504 178.150 177.584 0.103 0.000 1.154 81 A CA -0.319 51.759 52.037 0.068 0.000 0.753 81 A CB -0.513 18.518 19.000 0.051 0.000 0.826 81 A HN 0.535 nan 8.150 nan 0.000 0.469 82 F N 1.807 121.745 119.950 -0.021 0.000 2.529 82 F HA 0.334 4.860 4.527 -0.000 0.000 0.365 82 F C 1.421 177.213 175.800 -0.014 0.000 1.102 82 F CA 1.020 59.009 58.000 -0.019 0.000 1.271 82 F CB 1.084 40.071 39.000 -0.022 0.000 1.120 82 F HN 0.065 nan 8.300 nan 0.000 0.579 83 T N 0.956 115.099 114.554 -0.686 0.000 3.057 83 T HA 0.379 4.729 4.350 0.000 0.000 0.254 83 T C 1.294 175.408 174.700 -0.978 0.000 0.965 83 T CA 0.530 62.268 62.100 -0.604 0.000 0.978 83 T CB -0.017 68.690 68.868 -0.267 0.000 1.169 83 T HN 1.482 nan 8.240 nan 0.000 0.489 84 G N 0.916 109.021 108.800 -1.158 0.000 2.201 84 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 84 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 84 G C 0.123 174.838 174.900 -0.307 0.000 0.994 84 G CA 0.084 44.741 45.100 -0.738 0.000 0.644 84 G HN 0.823 nan 8.290 nan 0.000 0.508 85 S N 1.888 117.432 115.700 -0.260 0.000 2.617 85 S HA 0.673 5.143 4.470 0.000 0.000 0.283 85 S C -2.266 172.267 174.600 -0.113 0.000 1.189 85 S CA -1.030 57.085 58.200 -0.142 0.000 1.036 85 S CB 1.933 65.064 63.200 -0.114 0.000 1.014 85 S HN 0.196 nan 8.310 nan 0.000 0.522 86 P HA 0.280 nan 4.420 nan 0.000 0.267 86 P C 0.784 178.056 177.300 -0.047 0.000 1.200 86 P CA 0.641 63.712 63.100 -0.049 0.000 0.772 86 P CB 0.223 31.904 31.700 -0.031 0.000 0.855 87 G N 1.789 110.566 108.800 -0.038 0.000 2.163 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 87 G C 0.805 175.683 174.900 -0.036 0.000 0.991 87 G CA 0.052 45.134 45.100 -0.030 0.000 0.653 87 G HN 0.444 nan 8.290 nan 0.000 0.518 88 D N 0.646 121.016 120.400 -0.051 0.000 2.219 88 D HA 0.349 4.989 4.640 0.000 0.000 0.205 88 D C 1.875 178.156 176.300 -0.032 0.000 0.970 88 D CA 2.578 56.548 54.000 -0.051 0.000 0.851 88 D CB -0.084 40.673 40.800 -0.072 0.000 0.943 88 D HN 1.692 nan 8.370 nan 0.000 0.488 89 G N -0.479 108.299 108.800 -0.037 0.000 2.582 89 G HA2 -0.162 3.798 3.960 0.000 0.000 0.222 89 G HA3 -0.162 3.798 3.960 0.000 0.000 0.222 89 G C -0.664 174.176 174.900 -0.099 0.000 1.311 89 G CA -0.558 44.510 45.100 -0.053 0.000 0.915 89 G HN 0.177 nan 8.290 nan 0.000 0.528 90 K N -1.029 119.257 120.400 -0.191 0.000 2.480 90 K HA 0.733 5.053 4.320 0.000 0.000 0.258 90 K C -0.703 175.586 176.600 -0.519 0.000 0.990 90 K CA -0.892 55.174 56.287 -0.369 0.000 0.857 90 K CB 2.221 34.419 32.500 -0.503 0.000 1.384 90 K HN 0.500 nan 8.250 nan 0.000 0.446 91 I N 1.612 121.841 120.570 -0.568 0.000 2.569 91 I HA 0.449 4.619 4.170 0.000 0.000 0.296 91 I C -1.046 174.735 176.117 -0.560 0.000 1.028 91 I CA -0.794 60.240 61.300 -0.444 0.000 1.082 91 I CB 1.257 39.141 38.000 -0.194 0.000 1.264 91 I HN 0.388 nan 8.210 nan 0.000 0.429 92 F N 5.308 125.255 119.950 -0.005 0.000 2.540 92 F HA 0.523 5.050 4.527 0.000 0.000 0.317 92 F C -0.250 175.544 175.800 -0.010 0.000 1.104 92 F CA -1.034 56.962 58.000 -0.006 0.000 0.913 92 F CB 1.986 40.984 39.000 -0.004 0.000 1.170 92 F HN 0.080 nan 8.300 nan 0.000 0.450 93 I N 4.981 125.657 120.570 0.176 0.000 2.330 93 I HA 0.376 4.546 4.170 0.000 0.000 0.286 93 I C -0.364 175.798 176.117 0.076 0.000 1.025 93 I CA -0.659 60.694 61.300 0.087 0.000 1.197 93 I CB 0.829 38.858 38.000 0.049 0.000 1.358 93 I HN 0.498 nan 8.210 nan 0.000 0.467 94 I N 8.472 129.077 120.570 0.059 0.000 2.406 94 I HA 0.341 4.511 4.170 0.000 0.000 0.290 94 I C -2.138 173.993 176.117 0.023 0.000 0.999 94 I CA -1.886 59.435 61.300 0.035 0.000 1.124 94 I CB 2.372 40.392 38.000 0.033 0.000 1.289 94 I HN 0.292 nan 8.210 nan 0.000 0.441 95 P HA 0.107 nan 4.420 nan 0.000 0.271 95 P C -0.774 176.533 177.300 0.012 0.000 1.220 95 P CA -0.078 63.030 63.100 0.013 0.000 0.768 95 P CB 1.169 32.874 31.700 0.009 0.000 0.848 96 V N 4.251 124.173 119.914 0.014 0.000 2.417 96 V HA 0.164 4.284 4.120 0.000 0.000 0.291 96 V C 1.440 177.542 176.094 0.014 0.000 1.024 96 V CA -0.166 62.143 62.300 0.015 0.000 0.861 96 V CB 1.308 33.142 31.823 0.019 0.000 0.985 96 V HN 0.532 nan 8.190 nan 0.000 0.436 97 E N 1.938 122.145 120.200 0.012 0.000 2.170 97 E HA 0.057 4.407 4.350 0.000 0.000 0.191 97 E C -0.107 176.500 176.600 0.012 0.000 0.981 97 E CA 0.641 57.047 56.400 0.010 0.000 0.830 97 E CB 0.411 30.115 29.700 0.008 0.000 0.775 97 E HN 0.741 nan 8.360 nan 0.000 0.470 98 D N -1.402 119.006 120.400 0.013 0.000 2.683 98 D HA 0.223 4.863 4.640 0.000 0.000 0.246 98 D C -1.731 174.580 176.300 0.017 0.000 1.238 98 D CA -0.454 53.555 54.000 0.015 0.000 0.759 98 D CB 2.185 42.992 40.800 0.013 0.000 1.349 98 D HN -0.249 nan 8.370 nan 0.000 0.426 99 V N 0.971 120.896 119.914 0.019 0.000 2.735 99 V HA 0.676 4.796 4.120 0.000 0.000 0.310 99 V C -0.450 175.656 176.094 0.020 0.000 1.061 99 V CA -0.765 61.548 62.300 0.022 0.000 0.913 99 V CB 2.028 33.868 31.823 0.028 0.000 1.005 99 V HN 0.415 nan 8.190 nan 0.000 0.428 100 V N 4.117 124.042 119.914 0.019 0.000 2.380 100 V HA 0.437 4.557 4.120 0.000 0.000 0.286 100 V C 0.145 176.250 176.094 0.018 0.000 1.015 100 V CA -0.671 61.639 62.300 0.016 0.000 0.834 100 V CB 1.395 33.226 31.823 0.013 0.000 1.009 100 V HN 0.866 nan 8.190 nan 0.000 0.428 101 R N 3.369 123.880 120.500 0.018 0.000 2.401 101 R HA 0.341 4.681 4.340 0.000 0.000 0.299 101 R C 0.846 177.155 176.300 0.014 0.000 1.064 101 R CA -0.134 55.977 56.100 0.018 0.000 1.000 101 R CB 0.664 30.976 30.300 0.019 0.000 0.973 101 R HN 0.720 nan 8.270 nan 0.000 0.438 102 I N 3.744 124.322 120.570 0.014 0.000 2.252 102 I HA -0.268 3.902 4.170 0.000 0.000 0.245 102 I C 2.580 178.702 176.117 0.009 0.000 1.102 102 I CA 1.232 62.538 61.300 0.011 0.000 1.385 102 I CB -0.233 37.774 38.000 0.011 0.000 1.064 102 I HN 0.710 nan 8.210 nan 0.000 0.414 103 R N 0.702 121.207 120.500 0.009 0.000 2.075 103 R HA -0.189 4.151 4.340 0.000 0.000 0.230 103 R C 2.457 178.760 176.300 0.006 0.000 1.140 103 R CA 2.475 58.579 56.100 0.007 0.000 0.928 103 R CB -0.425 29.878 30.300 0.006 0.000 0.834 103 R HN 0.446 nan 8.270 nan 0.000 0.429 104 T N -3.438 111.120 114.554 0.007 0.000 3.023 104 T HA 0.135 4.485 4.350 0.000 0.000 0.266 104 T C 1.502 176.207 174.700 0.007 0.000 1.093 104 T CA 0.915 63.019 62.100 0.007 0.000 1.129 104 T CB 0.168 69.041 68.868 0.007 0.000 0.899 104 T HN 0.558 nan 8.240 nan 0.000 0.491 105 G N 2.096 110.901 108.800 0.008 0.000 2.205 105 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 105 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 105 G C -0.049 174.856 174.900 0.009 0.000 0.980 105 G CA 0.354 45.459 45.100 0.008 0.000 0.632 105 G HN 1.087 nan 8.290 nan 0.000 0.533 106 E N 0.735 120.941 120.200 0.010 0.000 2.392 106 E HA 0.549 4.899 4.350 0.000 0.000 0.264 106 E C 0.551 177.160 176.600 0.014 0.000 1.024 106 E CA -0.242 56.165 56.400 0.011 0.000 0.903 106 E CB 0.825 30.532 29.700 0.012 0.000 0.963 106 E HN 0.581 nan 8.360 nan 0.000 0.432 107 R N 1.381 121.890 120.500 0.014 0.000 3.024 107 R HA 0.613 4.953 4.340 0.000 0.000 0.224 107 R C 0.389 176.700 176.300 0.017 0.000 1.490 107 R CA -0.199 55.910 56.100 0.015 0.000 1.057 107 R CB 0.928 31.235 30.300 0.013 0.000 1.723 107 R HN 0.884 nan 8.270 nan 0.000 0.520 108 G N 0.657 109.468 108.800 0.018 0.000 2.633 108 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 108 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 108 G C 0.119 175.034 174.900 0.024 0.000 1.310 108 G CA 0.285 45.396 45.100 0.019 0.000 0.914 108 G HN 0.732 nan 8.290 nan 0.000 0.569 109 D N 0.083 120.499 120.400 0.026 0.000 2.221 109 D HA -0.090 4.550 4.640 0.000 0.000 0.204 109 D C 1.858 178.177 176.300 0.032 0.000 0.982 109 D CA 1.807 55.826 54.000 0.032 0.000 0.857 109 D CB -0.158 40.660 40.800 0.031 0.000 0.934 109 D HN 0.532 nan 8.370 nan 0.000 0.475 110 D N 0.029 120.445 120.400 0.026 0.000 2.144 110 D HA -0.102 4.538 4.640 0.000 0.000 0.200 110 D C 1.929 178.244 176.300 0.025 0.000 0.978 110 D CA 0.645 54.658 54.000 0.023 0.000 0.833 110 D CB -0.136 40.675 40.800 0.017 0.000 0.961 110 D HN -0.070 nan 8.370 nan 0.000 0.470 111 S N -0.452 115.263 115.700 0.026 0.000 2.419 111 S HA -0.085 4.386 4.470 0.000 0.000 0.235 111 S C 1.629 176.250 174.600 0.035 0.000 1.019 111 S CA 0.723 58.939 58.200 0.027 0.000 0.982 111 S CB -0.160 63.055 63.200 0.026 0.000 0.789 111 S HN 0.217 nan 8.310 nan 0.000 0.490 112 L N 0.862 122.111 121.223 0.043 0.000 2.558 112 L HA 0.241 4.581 4.340 0.000 0.000 0.225 112 L C 1.498 178.403 176.870 0.058 0.000 1.128 112 L CA 0.308 55.183 54.840 0.058 0.000 0.868 112 L CB -0.979 41.122 42.059 0.070 0.000 1.006 112 L HN 0.362 nan 8.230 nan 0.000 0.454 113 E N 0.000 120.225 120.200 0.041 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.419 56.400 0.031 0.000 0.976 113 E CB 0.000 29.712 29.700 0.020 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440