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 3l7p_1_F DATA FIRST_RESID 0 DATA SEQUENCE SMKKIEAIIR SDKLEDLKAA LVQSGFIKGM TISQVLGFGX XXXXXXXXXX DATA SEQUENCE XXXXXTLLAK VKVEIVAHDA AVEEMITTIS QAVKTGEVGD GKIFVSPVDE DATA SEQUENCE IVRI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.656 174.600 0.093 0.000 1.055 0 S CA 0.000 58.243 58.200 0.072 0.000 1.107 0 S CB 0.000 63.226 63.200 0.044 0.000 0.593 1 M N 1.612 121.250 119.600 0.063 0.000 2.336 1 M HA 0.639 5.120 4.480 0.000 0.000 0.342 1 M C -0.702 175.612 176.300 0.023 0.000 1.128 1 M CA -0.417 54.907 55.300 0.040 0.000 1.016 1 M CB 1.503 34.112 32.600 0.016 0.000 1.665 1 M HN 0.663 nan 8.290 nan 0.000 0.445 2 K N 1.836 122.242 120.400 0.010 0.000 2.375 2 K HA 0.462 4.782 4.320 0.000 0.000 0.249 2 K C -0.787 175.807 176.600 -0.009 0.000 0.942 2 K CA -0.692 55.598 56.287 0.005 0.000 0.806 2 K CB 2.808 35.312 32.500 0.006 0.000 1.227 2 K HN 0.557 nan 8.250 nan 0.000 0.430 3 K N 2.777 123.180 120.400 0.004 0.000 2.211 3 K HA 0.375 4.695 4.320 0.000 0.000 0.275 3 K C -0.769 175.833 176.600 0.005 0.000 1.024 3 K CA -0.506 55.782 56.287 0.003 0.000 0.887 3 K CB 0.513 33.026 32.500 0.022 0.000 1.084 3 K HN 0.412 nan 8.250 nan 0.000 0.463 4 I N 3.540 124.091 120.570 -0.032 0.000 2.354 4 I HA 0.264 4.434 4.170 0.000 0.000 0.292 4 I C -0.450 175.617 176.117 -0.084 0.000 0.989 4 I CA -0.259 61.003 61.300 -0.064 0.000 1.188 4 I CB 1.812 39.745 38.000 -0.111 0.000 1.342 4 I HN 0.595 nan 8.210 nan 0.000 0.457 5 E N 4.563 124.676 120.200 -0.145 0.000 2.272 5 E HA 0.836 5.186 4.350 0.000 0.000 0.269 5 E C -1.212 175.057 176.600 -0.552 0.000 0.877 5 E CA -1.035 55.237 56.400 -0.214 0.000 0.755 5 E CB 2.502 32.225 29.700 0.038 0.000 1.192 5 E HN 0.659 nan 8.360 nan 0.000 0.422 6 A N 3.032 125.615 122.820 -0.396 0.000 2.435 6 A HA 0.630 4.950 4.320 0.000 0.000 0.304 6 A C -1.221 176.202 177.584 -0.268 0.000 1.064 6 A CA -0.674 51.097 52.037 -0.443 0.000 0.727 6 A CB 0.981 19.818 19.000 -0.273 0.000 1.284 6 A HN 0.436 nan 8.150 nan 0.000 0.415 7 I N 3.185 123.619 120.570 -0.226 0.000 2.339 7 I HA 0.474 4.644 4.170 0.000 0.000 0.290 7 I C 0.039 176.120 176.117 -0.060 0.000 0.994 7 I CA -0.318 60.944 61.300 -0.063 0.000 1.191 7 I CB 0.548 38.575 38.000 0.045 0.000 1.343 7 I HN 0.711 nan 8.210 nan 0.000 0.458 8 I N 3.257 123.799 120.570 -0.046 0.000 3.002 8 I HA 0.629 4.799 4.170 0.000 0.000 0.310 8 I C -0.045 176.056 176.117 -0.027 0.000 1.087 8 I CA -1.306 59.969 61.300 -0.041 0.000 1.017 8 I CB 1.795 39.766 38.000 -0.048 0.000 1.226 8 I HN 0.367 nan 8.210 nan 0.000 0.443 9 R N 2.076 122.562 120.500 -0.023 0.000 2.585 9 R HA 0.102 4.442 4.340 0.000 0.000 0.275 9 R C 1.005 177.292 176.300 -0.021 0.000 1.018 9 R CA 0.039 56.126 56.100 -0.020 0.000 1.072 9 R CB 0.427 30.717 30.300 -0.017 0.000 0.953 9 R HN 0.725 nan 8.270 nan 0.000 0.419 10 S N 1.833 117.520 115.700 -0.022 0.000 2.383 10 S HA -0.165 4.305 4.470 0.000 0.000 0.229 10 S C 1.405 175.995 174.600 -0.017 0.000 1.030 10 S CA 1.770 59.958 58.200 -0.021 0.000 1.002 10 S CB -0.170 63.016 63.200 -0.023 0.000 0.829 10 S HN 0.805 nan 8.310 nan 0.000 0.467 11 D N 0.581 120.971 120.400 -0.016 0.000 2.371 11 D HA -0.092 4.548 4.640 0.000 0.000 0.221 11 D C 1.092 177.385 176.300 -0.012 0.000 0.986 11 D CA 0.707 54.699 54.000 -0.013 0.000 0.899 11 D CB -0.100 40.693 40.800 -0.012 0.000 0.902 11 D HN 0.137 nan 8.370 nan 0.000 0.530 12 K N 0.067 120.459 120.400 -0.015 0.000 2.410 12 K HA 0.115 4.435 4.320 0.000 0.000 0.200 12 K C 1.582 178.173 176.600 -0.015 0.000 1.023 12 K CA -0.330 55.948 56.287 -0.015 0.000 1.149 12 K CB 0.163 32.653 32.500 -0.018 0.000 0.859 12 K HN 0.164 nan 8.250 nan 0.000 0.514 13 L N 1.830 123.045 121.223 -0.014 0.000 2.012 13 L HA -0.198 4.142 4.340 0.000 0.000 0.210 13 L C 2.229 179.093 176.870 -0.009 0.000 1.073 13 L CA 2.106 56.938 54.840 -0.013 0.000 0.748 13 L CB -0.401 41.651 42.059 -0.012 0.000 0.891 13 L HN 0.115 nan 8.230 nan 0.000 0.431 14 E N -0.370 119.826 120.200 -0.007 0.000 2.077 14 E HA -0.212 4.138 4.350 0.000 0.000 0.193 14 E C 1.827 178.426 176.600 -0.003 0.000 0.989 14 E CA 1.682 58.080 56.400 -0.004 0.000 0.800 14 E CB -0.342 29.355 29.700 -0.004 0.000 0.746 14 E HN 0.545 nan 8.360 nan 0.000 0.452 15 D N -0.060 120.338 120.400 -0.004 0.000 2.097 15 D HA -0.157 4.484 4.640 0.000 0.000 0.195 15 D C 1.991 178.290 176.300 -0.002 0.000 0.989 15 D CA 1.141 55.139 54.000 -0.003 0.000 0.827 15 D CB -0.498 40.299 40.800 -0.005 0.000 0.966 15 D HN 0.230 nan 8.370 nan 0.000 0.456 16 L N 1.381 122.600 121.223 -0.007 0.000 2.013 16 L HA -0.200 4.140 4.340 0.000 0.000 0.212 16 L C 2.113 178.985 176.870 0.003 0.000 1.073 16 L CA 1.909 56.744 54.840 -0.007 0.000 0.753 16 L CB -0.452 41.597 42.059 -0.017 0.000 0.890 16 L HN -0.092 nan 8.230 nan 0.000 0.432 17 K N -0.658 119.744 120.400 0.003 0.000 2.009 17 K HA -0.229 4.091 4.320 0.000 0.000 0.210 17 K C 1.980 178.589 176.600 0.015 0.000 1.049 17 K CA 1.659 57.951 56.287 0.009 0.000 0.929 17 K CB -0.368 32.135 32.500 0.004 0.000 0.714 17 K HN 0.469 nan 8.250 nan 0.000 0.440 18 A N 1.111 123.938 122.820 0.010 0.000 1.883 18 A HA -0.144 4.176 4.320 0.000 0.000 0.217 18 A C 2.365 179.960 177.584 0.019 0.000 1.186 18 A CA 2.156 54.200 52.037 0.012 0.000 0.624 18 A CB -0.881 18.123 19.000 0.007 0.000 0.822 18 A HN 0.538 nan 8.150 nan 0.000 0.444 19 A N -0.439 122.393 122.820 0.021 0.000 1.933 19 A HA -0.050 4.270 4.320 0.000 0.000 0.218 19 A C 2.160 179.778 177.584 0.057 0.000 1.175 19 A CA 1.552 53.608 52.037 0.032 0.000 0.628 19 A CB -0.539 18.476 19.000 0.025 0.000 0.814 19 A HN 0.484 nan 8.150 nan 0.000 0.444 20 L N -0.729 120.529 121.223 0.059 0.000 2.156 20 L HA -0.101 4.239 4.340 0.000 0.000 0.208 20 L C 2.492 179.414 176.870 0.088 0.000 1.095 20 L CA 0.661 55.563 54.840 0.103 0.000 0.770 20 L CB -0.539 41.573 42.059 0.089 0.000 0.914 20 L HN 0.240 nan 8.230 nan 0.000 0.439 21 V N -0.143 119.799 119.914 0.047 0.000 2.255 21 V HA -0.354 3.767 4.120 0.000 0.000 0.247 21 V C 2.499 178.600 176.094 0.013 0.000 1.051 21 V CA 1.923 64.237 62.300 0.024 0.000 1.018 21 V CB -0.521 31.310 31.823 0.013 0.000 0.641 21 V HN 0.514 nan 8.190 nan 0.000 0.445 22 Q N 0.148 119.959 119.800 0.019 0.000 2.135 22 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 22 Q C 2.304 178.305 176.000 0.002 0.000 0.981 22 Q CA 2.093 57.901 55.803 0.009 0.000 0.856 22 Q CB -0.132 28.617 28.738 0.017 0.000 0.902 22 Q HN 0.792 nan 8.270 nan 0.000 0.425 23 S N -1.950 113.771 115.700 0.034 0.000 2.562 23 S HA 0.125 4.595 4.470 0.000 0.000 0.221 23 S C 1.308 175.812 174.600 -0.160 0.000 0.975 23 S CA 0.664 58.884 58.200 0.033 0.000 0.918 23 S CB 0.472 63.809 63.200 0.228 0.000 0.772 23 S HN 0.608 nan 8.310 nan 0.000 0.531 24 G N 0.245 108.968 108.800 -0.129 0.000 2.159 24 G HA2 -0.255 3.706 3.960 0.000 0.000 0.256 24 G HA3 -0.255 3.706 3.960 0.000 0.000 0.256 24 G C 0.223 174.959 174.900 -0.275 0.000 0.977 24 G CA 0.317 45.287 45.100 -0.218 0.000 0.652 24 G HN 0.549 nan 8.290 nan 0.000 0.531 25 F N -0.320 119.628 119.950 -0.003 0.000 2.776 25 F HA 0.416 4.943 4.527 0.000 0.000 0.300 25 F C 2.278 178.071 175.800 -0.011 0.000 1.116 25 F CA 0.106 58.102 58.000 -0.007 0.000 1.375 25 F CB -0.064 38.931 39.000 -0.009 0.000 1.109 25 F HN 0.226 nan 8.300 nan 0.000 0.585 26 I N 0.888 121.537 120.570 0.133 0.000 2.248 26 I HA -0.307 3.863 4.170 0.000 0.000 0.248 26 I C 2.105 178.259 176.117 0.061 0.000 1.107 26 I CA 1.819 63.169 61.300 0.084 0.000 1.373 26 I CB -0.340 37.687 38.000 0.045 0.000 1.055 26 I HN -0.016 nan 8.210 nan 0.000 0.418 27 K N -0.168 120.262 120.400 0.051 0.000 2.362 27 K HA -0.017 4.303 4.320 0.000 0.000 0.200 27 K C 1.859 178.482 176.600 0.038 0.000 1.046 27 K CA 0.983 57.289 56.287 0.033 0.000 0.952 27 K CB -0.391 32.121 32.500 0.019 0.000 0.753 27 K HN 0.537 nan 8.250 nan 0.000 0.466 28 G N 0.768 109.606 108.800 0.064 0.000 2.985 28 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 28 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 28 G C 0.361 175.278 174.900 0.028 0.000 1.165 28 G CA -0.317 44.813 45.100 0.049 0.000 0.776 28 G HN 0.147 nan 8.290 nan 0.000 0.541 29 M N 2.472 122.090 119.600 0.031 0.000 2.209 29 M HA 0.497 4.977 4.480 0.000 0.000 0.355 29 M C -0.300 176.003 176.300 0.006 0.000 1.171 29 M CA -0.357 54.949 55.300 0.011 0.000 1.069 29 M CB 1.433 34.040 32.600 0.011 0.000 1.622 29 M HN 0.018 nan 8.290 nan 0.000 0.459 30 T N 3.317 117.870 114.554 -0.002 0.000 2.885 30 T HA 0.735 5.085 4.350 0.000 0.000 0.285 30 T C -0.522 174.175 174.700 -0.004 0.000 1.019 30 T CA -0.906 61.194 62.100 -0.000 0.000 1.010 30 T CB 1.517 70.387 68.868 0.002 0.000 1.022 30 T HN 0.720 nan 8.240 nan 0.000 0.466 31 I N -0.360 120.208 120.570 -0.003 0.000 2.689 31 I HA 0.894 5.064 4.170 0.000 0.000 0.299 31 I C -0.489 175.626 176.117 -0.002 0.000 1.059 31 I CA -0.693 60.603 61.300 -0.006 0.000 1.055 31 I CB 2.471 40.466 38.000 -0.009 0.000 1.243 31 I HN 0.981 nan 8.210 nan 0.000 0.425 32 S N 3.228 118.927 115.700 -0.002 0.000 2.671 32 S HA 0.663 5.133 4.470 0.000 0.000 0.277 32 S C -1.177 173.421 174.600 -0.003 0.000 1.165 32 S CA -1.002 57.198 58.200 0.000 0.000 0.822 32 S CB 1.497 64.700 63.200 0.006 0.000 1.150 32 S HN 0.786 nan 8.310 nan 0.000 0.479 33 Q N 0.451 120.248 119.800 -0.004 0.000 2.333 33 Q HA 0.729 5.069 4.340 0.000 0.000 0.267 33 Q C -0.795 175.200 176.000 -0.009 0.000 1.012 33 Q CA -0.959 54.838 55.803 -0.010 0.000 0.824 33 Q CB 2.154 30.884 28.738 -0.013 0.000 1.290 33 Q HN 0.754 nan 8.270 nan 0.000 0.449 34 V N -0.539 119.366 119.914 -0.014 0.000 3.102 34 V HA 0.661 4.781 4.120 0.000 0.000 0.312 34 V C -1.108 174.959 176.094 -0.045 0.000 1.135 34 V CA -1.224 61.069 62.300 -0.012 0.000 1.022 34 V CB 1.583 33.414 31.823 0.013 0.000 1.056 34 V HN 0.568 nan 8.190 nan 0.000 0.436 35 L N 2.303 123.488 121.223 -0.062 0.000 2.295 35 L HA 0.896 5.236 4.340 0.000 0.000 0.285 35 L C 0.784 177.526 176.870 -0.214 0.000 1.035 35 L CA 0.684 55.426 54.840 -0.163 0.000 0.806 35 L CB 1.338 43.285 42.059 -0.187 0.000 1.214 35 L HN 1.118 nan 8.230 nan 0.000 0.426 36 G N 1.362 109.963 108.800 -0.330 0.000 3.013 36 G HA2 0.764 4.724 3.960 0.000 0.000 0.278 36 G HA3 0.764 4.724 3.960 0.000 0.000 0.278 36 G C -1.641 172.902 174.900 -0.594 0.000 1.353 36 G CA -0.377 44.575 45.100 -0.246 0.000 1.043 36 G HN 0.224 nan 8.290 nan 0.000 0.523 37 F N -0.484 119.475 119.950 0.015 0.000 2.557 37 F HA 0.603 5.130 4.527 0.000 0.000 0.316 37 F C 0.725 176.531 175.800 0.011 0.000 1.141 37 F CA -0.526 57.480 58.000 0.011 0.000 0.922 37 F CB 2.434 41.439 39.000 0.008 0.000 1.194 37 F HN 0.719 nan 8.300 nan 0.000 0.443 56 L N 4.498 125.719 121.223 -0.004 0.000 2.289 56 L HA 0.700 5.040 4.340 0.000 0.000 0.285 56 L C -0.817 175.943 176.870 -0.183 0.000 1.049 56 L CA -0.655 54.081 54.840 -0.172 0.000 0.804 56 L CB 0.837 42.826 42.059 -0.117 0.000 1.195 56 L HN 0.498 nan 8.230 nan 0.000 0.428 57 L N 3.694 124.743 121.223 -0.290 0.000 2.381 57 L HA 0.674 5.014 4.340 0.000 0.000 0.268 57 L C -0.245 176.522 176.870 -0.172 0.000 0.997 57 L CA -0.654 54.081 54.840 -0.175 0.000 0.818 57 L CB 2.009 43.994 42.059 -0.124 0.000 1.310 57 L HN 0.584 nan 8.230 nan 0.000 0.416 58 A N 3.282 126.038 122.820 -0.106 0.000 2.253 58 A HA 0.656 4.976 4.320 0.000 0.000 0.316 58 A C -0.483 177.065 177.584 -0.060 0.000 1.327 58 A CA -0.607 51.380 52.037 -0.083 0.000 0.917 58 A CB 0.248 19.213 19.000 -0.060 0.000 1.162 58 A HN 0.572 nan 8.150 nan 0.000 0.535 59 K N 1.180 121.547 120.400 -0.055 0.000 2.258 59 K HA 0.661 4.981 4.320 0.000 0.000 0.236 59 K C -0.907 175.678 176.600 -0.025 0.000 1.008 59 K CA -0.749 55.517 56.287 -0.034 0.000 0.869 59 K CB 2.127 34.611 32.500 -0.025 0.000 1.171 59 K HN 0.337 nan 8.250 nan 0.000 0.447 60 V N 1.600 121.501 119.914 -0.021 0.000 2.435 60 V HA 0.243 4.363 4.120 0.000 0.000 0.290 60 V C -0.250 175.834 176.094 -0.017 0.000 1.030 60 V CA -0.773 61.516 62.300 -0.018 0.000 0.881 60 V CB 1.554 33.364 31.823 -0.021 0.000 0.983 60 V HN 0.609 nan 8.190 nan 0.000 0.445 61 K N 3.976 124.371 120.400 -0.009 0.000 2.213 61 K HA 0.671 4.991 4.320 0.000 0.000 0.270 61 K C -1.256 175.332 176.600 -0.019 0.000 1.002 61 K CA -0.308 55.976 56.287 -0.005 0.000 0.868 61 K CB 1.614 34.129 32.500 0.024 0.000 1.093 61 K HN 0.446 nan 8.250 nan 0.000 0.454 62 V N 4.024 123.912 119.914 -0.044 0.000 2.513 62 V HA 0.425 4.545 4.120 0.000 0.000 0.299 62 V C -0.616 175.447 176.094 -0.052 0.000 1.035 62 V CA -0.665 61.604 62.300 -0.051 0.000 0.889 62 V CB 1.659 33.437 31.823 -0.075 0.000 0.988 62 V HN 0.849 nan 8.190 nan 0.000 0.440 63 E N 3.532 123.712 120.200 -0.034 0.000 2.292 63 E HA 0.702 5.052 4.350 0.000 0.000 0.272 63 E C -1.403 175.179 176.600 -0.031 0.000 0.881 63 E CA -0.560 55.824 56.400 -0.027 0.000 0.754 63 E CB 3.143 32.843 29.700 -0.001 0.000 1.201 63 E HN 0.634 nan 8.360 nan 0.000 0.425 64 I N 1.665 122.209 120.570 -0.043 0.000 2.841 64 I HA 0.370 4.540 4.170 0.000 0.000 0.298 64 I C -1.812 174.275 176.117 -0.050 0.000 1.304 64 I CA -0.832 60.440 61.300 -0.046 0.000 1.019 64 I CB 1.862 39.819 38.000 -0.072 0.000 1.282 64 I HN 0.289 nan 8.210 nan 0.000 0.432 65 V N 6.391 126.280 119.914 -0.043 0.000 2.459 65 V HA 0.943 5.063 4.120 0.000 0.000 0.295 65 V C 0.004 176.054 176.094 -0.073 0.000 1.029 65 V CA -0.128 62.143 62.300 -0.048 0.000 0.874 65 V CB 1.147 32.949 31.823 -0.035 0.000 0.985 65 V HN 0.860 nan 8.190 nan 0.000 0.438 66 A N 2.917 125.687 122.820 -0.083 0.000 2.556 66 A HA 0.747 5.067 4.320 0.000 0.000 0.294 66 A C -0.871 176.679 177.584 -0.056 0.000 1.091 66 A CA -0.753 51.227 52.037 -0.094 0.000 0.704 66 A CB 0.898 19.831 19.000 -0.112 0.000 1.300 66 A HN 0.922 nan 8.150 nan 0.000 0.406 67 H N 0.124 119.217 119.070 0.038 0.000 2.897 67 H HA 0.052 4.608 4.556 0.000 0.000 0.347 67 H C 0.799 176.137 175.328 0.017 0.000 1.068 67 H CA 1.154 57.222 56.048 0.034 0.000 1.426 67 H CB 0.861 30.655 29.762 0.053 0.000 1.410 67 H HN 0.945 nan 8.280 nan 0.000 0.597 68 D N 2.589 123.082 120.400 0.154 0.000 2.149 68 D HA -0.238 4.402 4.640 0.000 0.000 0.194 68 D C 1.961 178.303 176.300 0.068 0.000 1.001 68 D CA 1.675 55.723 54.000 0.079 0.000 0.849 68 D CB -0.018 40.817 40.800 0.059 0.000 0.939 68 D HN 0.675 nan 8.370 nan 0.000 0.449 69 A N -0.319 122.550 122.820 0.082 0.000 2.125 69 A HA 0.169 4.489 4.320 0.000 0.000 0.219 69 A C 2.092 179.721 177.584 0.076 0.000 1.156 69 A CA 1.592 53.662 52.037 0.056 0.000 0.671 69 A CB -0.455 18.559 19.000 0.023 0.000 0.794 69 A HN 0.337 nan 8.150 nan 0.000 0.459 70 A N -1.122 121.762 122.820 0.108 0.000 2.348 70 A HA 0.415 4.735 4.320 0.000 0.000 0.224 70 A C 1.776 179.345 177.584 -0.025 0.000 1.227 70 A CA 0.617 52.713 52.037 0.098 0.000 0.885 70 A CB -0.209 18.913 19.000 0.205 0.000 0.933 70 A HN 0.207 nan 8.150 nan 0.000 0.506 71 V N 0.275 120.178 119.914 -0.019 0.000 2.287 71 V HA -0.225 3.895 4.120 0.000 0.000 0.248 71 V C 2.563 178.623 176.094 -0.057 0.000 1.053 71 V CA 2.220 64.488 62.300 -0.054 0.000 1.027 71 V CB -0.476 31.333 31.823 -0.024 0.000 0.646 71 V HN 0.507 nan 8.190 nan 0.000 0.447 72 E N -0.209 119.977 120.200 -0.024 0.000 2.110 72 E HA -0.238 4.112 4.350 0.000 0.000 0.193 72 E C 2.234 178.820 176.600 -0.025 0.000 0.988 72 E CA 1.483 57.871 56.400 -0.019 0.000 0.804 72 E CB -0.133 29.566 29.700 -0.000 0.000 0.745 72 E HN 0.790 nan 8.360 nan 0.000 0.458 73 E N 0.031 120.222 120.200 -0.015 0.000 2.046 73 E HA -0.180 4.170 4.350 0.000 0.000 0.190 73 E C 2.128 178.690 176.600 -0.064 0.000 0.982 73 E CA 0.894 57.298 56.400 0.008 0.000 0.800 73 E CB -0.047 29.709 29.700 0.093 0.000 0.756 73 E HN 0.039 nan 8.360 nan 0.000 0.449 74 M N 0.925 120.409 119.600 -0.194 0.000 2.080 74 M HA -0.150 4.330 4.480 0.000 0.000 0.260 74 M C 2.018 178.223 176.300 -0.159 0.000 1.068 74 M CA 1.548 56.676 55.300 -0.287 0.000 1.109 74 M CB -0.219 32.140 32.600 -0.402 0.000 1.342 74 M HN 0.217 nan 8.290 nan 0.000 0.405 75 I N -1.219 119.281 120.570 -0.117 0.000 2.118 75 I HA -0.382 3.788 4.170 0.000 0.000 0.241 75 I C 2.091 178.170 176.117 -0.062 0.000 1.070 75 I CA 1.887 63.136 61.300 -0.085 0.000 1.327 75 I CB -0.924 37.040 38.000 -0.061 0.000 1.034 75 I HN 0.331 nan 8.210 nan 0.000 0.405 76 T N -0.305 114.222 114.554 -0.044 0.000 2.857 76 T HA -0.119 4.231 4.350 0.000 0.000 0.266 76 T C 1.895 176.583 174.700 -0.020 0.000 1.048 76 T CA 1.769 63.855 62.100 -0.024 0.000 1.139 76 T CB -0.194 68.668 68.868 -0.009 0.000 0.874 76 T HN 0.373 nan 8.240 nan 0.000 0.455 77 T N 2.334 116.876 114.554 -0.021 0.000 2.652 77 T HA -0.028 4.322 4.350 0.000 0.000 0.267 77 T C 1.940 176.626 174.700 -0.022 0.000 1.039 77 T CA 1.106 63.202 62.100 -0.005 0.000 1.153 77 T CB -0.439 68.441 68.868 0.019 0.000 0.863 77 T HN 0.317 nan 8.240 nan 0.000 0.428 78 I N 0.935 121.475 120.570 -0.050 0.000 2.127 78 I HA -0.207 3.963 4.170 0.000 0.000 0.241 78 I C 2.790 178.879 176.117 -0.046 0.000 1.075 78 I CA 1.090 62.356 61.300 -0.056 0.000 1.334 78 I CB -0.447 37.500 38.000 -0.089 0.000 1.040 78 I HN 0.171 nan 8.210 nan 0.000 0.405 79 S N -0.065 115.608 115.700 -0.045 0.000 2.356 79 S HA -0.287 4.183 4.470 0.000 0.000 0.223 79 S C 1.937 176.524 174.600 -0.023 0.000 1.032 79 S CA 1.696 59.875 58.200 -0.035 0.000 1.005 79 S CB -0.307 62.875 63.200 -0.031 0.000 0.867 79 S HN 0.411 nan 8.310 nan 0.000 0.449 80 Q N 1.506 121.296 119.800 -0.017 0.000 2.135 80 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 80 Q C 1.894 177.889 176.000 -0.009 0.000 0.981 80 Q CA 1.839 57.637 55.803 -0.009 0.000 0.856 80 Q CB -0.559 28.177 28.738 -0.003 0.000 0.902 80 Q HN 0.484 nan 8.270 nan 0.000 0.425 81 A N -1.157 121.656 122.820 -0.011 0.000 2.067 81 A HA 0.053 4.373 4.320 0.000 0.000 0.217 81 A C 1.814 179.390 177.584 -0.013 0.000 1.156 81 A CA 1.291 53.323 52.037 -0.009 0.000 0.683 81 A CB 0.182 19.178 19.000 -0.007 0.000 0.808 81 A HN 0.268 nan 8.150 nan 0.000 0.455 82 V N 0.097 120.000 119.914 -0.019 0.000 3.548 82 V HA 0.045 4.165 4.120 0.000 0.000 0.279 82 V C 0.777 176.859 176.094 -0.019 0.000 1.446 82 V CA 0.392 62.679 62.300 -0.022 0.000 1.023 82 V CB -0.016 31.788 31.823 -0.032 0.000 0.820 82 V HN 0.663 nan 8.190 nan 0.000 0.438 83 K N 0.877 121.267 120.400 -0.016 0.000 2.138 83 K HA 0.286 4.606 4.320 0.000 0.000 0.251 83 K C 0.619 177.213 176.600 -0.009 0.000 1.015 83 K CA 0.608 56.887 56.287 -0.013 0.000 0.917 83 K CB 0.964 33.457 32.500 -0.011 0.000 1.021 83 K HN 0.202 nan 8.250 nan 0.000 0.485 84 T N -4.151 110.399 114.554 -0.007 0.000 3.131 84 T HA 0.261 4.611 4.350 0.000 0.000 0.283 84 T C 0.871 175.569 174.700 -0.003 0.000 0.906 84 T CA 0.120 62.217 62.100 -0.005 0.000 0.882 84 T CB 0.188 69.053 68.868 -0.005 0.000 1.208 84 T HN 1.061 nan 8.240 nan 0.000 0.561 85 G N 2.124 110.922 108.800 -0.003 0.000 2.288 85 G HA2 -0.143 3.817 3.960 0.000 0.000 0.205 85 G HA3 -0.143 3.817 3.960 0.000 0.000 0.205 85 G C -0.239 174.661 174.900 -0.000 0.000 1.071 85 G CA 0.075 45.175 45.100 -0.001 0.000 0.788 85 G HN 0.742 nan 8.290 nan 0.000 0.491 86 E N -1.553 118.647 120.200 -0.001 0.000 2.513 86 E HA -0.190 4.160 4.350 0.000 0.000 0.156 86 E C 0.700 177.302 176.600 0.003 0.000 1.740 86 E CA 1.008 57.409 56.400 0.002 0.000 0.646 86 E CB -0.993 28.709 29.700 0.003 0.000 1.080 86 E HN 0.896 nan 8.360 nan 0.000 0.345 87 V N 1.011 120.927 119.914 0.003 0.000 3.099 87 V HA 0.334 4.454 4.120 0.000 0.000 0.356 87 V C 1.076 177.174 176.094 0.008 0.000 1.364 87 V CA 0.600 62.903 62.300 0.006 0.000 1.229 87 V CB 0.708 32.535 31.823 0.005 0.000 1.227 87 V HN 0.719 nan 8.190 nan 0.000 0.493 88 G N 0.293 109.098 108.800 0.008 0.000 2.565 88 G HA2 -0.120 3.840 3.960 0.000 0.000 0.156 88 G HA3 -0.120 3.840 3.960 0.000 0.000 0.156 88 G C 0.020 174.922 174.900 0.005 0.000 1.074 88 G CA -0.148 44.958 45.100 0.011 0.000 0.804 88 G HN 0.296 nan 8.290 nan 0.000 0.496 89 D N 0.274 120.675 120.400 0.001 0.000 2.218 89 D HA 0.313 4.953 4.640 0.000 0.000 0.204 89 D C 1.815 178.108 176.300 -0.012 0.000 0.976 89 D CA 2.599 56.595 54.000 -0.007 0.000 0.853 89 D CB 0.300 41.094 40.800 -0.010 0.000 0.939 89 D HN 1.629 nan 8.370 nan 0.000 0.481 90 G N -0.186 108.612 108.800 -0.004 0.000 2.298 90 G HA2 0.053 4.013 3.960 0.000 0.000 0.309 90 G HA3 0.053 4.013 3.960 0.000 0.000 0.309 90 G C -1.518 173.378 174.900 -0.007 0.000 1.279 90 G CA -0.397 44.699 45.100 -0.006 0.000 1.042 90 G HN 0.257 nan 8.290 nan 0.000 0.480 91 K N -1.176 119.202 120.400 -0.037 0.000 2.532 91 K HA 0.808 5.128 4.320 0.000 0.000 0.265 91 K C -1.234 175.207 176.600 -0.266 0.000 0.948 91 K CA -1.051 55.212 56.287 -0.040 0.000 0.842 91 K CB 2.553 35.138 32.500 0.140 0.000 1.392 91 K HN 0.570 nan 8.250 nan 0.000 0.436 92 I N 2.228 122.642 120.570 -0.260 0.000 2.465 92 I HA 0.469 4.639 4.170 0.000 0.000 0.291 92 I C -1.262 174.670 176.117 -0.310 0.000 1.014 92 I CA -1.016 60.040 61.300 -0.408 0.000 1.093 92 I CB 1.134 39.009 38.000 -0.208 0.000 1.267 92 I HN 0.517 nan 8.210 nan 0.000 0.431 93 F N 4.896 124.836 119.950 -0.017 0.000 2.551 93 F HA 0.725 5.252 4.527 0.000 0.000 0.316 93 F C -0.406 175.383 175.800 -0.019 0.000 1.089 93 F CA -1.311 56.680 58.000 -0.014 0.000 0.915 93 F CB 1.025 40.019 39.000 -0.010 0.000 1.186 93 F HN -0.075 nan 8.300 nan 0.000 0.456 94 V N 1.852 121.863 119.914 0.161 0.000 2.513 94 V HA 0.781 4.901 4.120 0.000 0.000 0.299 94 V C -0.416 175.733 176.094 0.091 0.000 1.035 94 V CA -0.622 61.729 62.300 0.084 0.000 0.889 94 V CB 1.641 33.486 31.823 0.037 0.000 0.988 94 V HN 0.970 nan 8.190 nan 0.000 0.440 95 S N 4.549 120.291 115.700 0.069 0.000 2.569 95 S HA 0.730 5.201 4.470 0.000 0.000 0.280 95 S C -3.124 171.496 174.600 0.033 0.000 1.111 95 S CA -1.625 56.606 58.200 0.052 0.000 0.887 95 S CB 2.495 65.731 63.200 0.060 0.000 1.095 95 S HN 0.544 nan 8.310 nan 0.000 0.476 96 P HA 0.313 nan 4.420 nan 0.000 0.271 96 P C -0.973 176.337 177.300 0.017 0.000 1.218 96 P CA -0.325 62.787 63.100 0.019 0.000 0.780 96 P CB 0.735 32.445 31.700 0.015 0.000 0.901 97 V N 3.131 123.054 119.914 0.015 0.000 2.540 97 V HA 0.136 4.256 4.120 0.000 0.000 0.302 97 V C 0.796 176.898 176.094 0.013 0.000 1.035 97 V CA -0.199 62.109 62.300 0.012 0.000 0.873 97 V CB 1.706 33.534 31.823 0.008 0.000 0.992 97 V HN 0.458 nan 8.190 nan 0.000 0.428 98 D N 2.455 122.862 120.400 0.011 0.000 2.183 98 D HA 0.046 4.686 4.640 0.000 0.000 0.205 98 D C 0.706 177.014 176.300 0.013 0.000 0.962 98 D CA 0.983 54.991 54.000 0.012 0.000 0.849 98 D CB 0.646 41.452 40.800 0.010 0.000 0.978 98 D HN 0.826 nan 8.370 nan 0.000 0.488 99 E N -0.498 119.708 120.200 0.011 0.000 2.380 99 E HA 0.375 4.725 4.350 0.000 0.000 0.281 99 E C -1.678 174.926 176.600 0.007 0.000 0.999 99 E CA -0.749 55.657 56.400 0.011 0.000 0.800 99 E CB 1.734 31.441 29.700 0.011 0.000 1.228 99 E HN -0.040 nan 8.360 nan 0.000 0.436 100 I N 3.156 123.730 120.570 0.006 0.000 2.545 100 I HA 0.515 4.685 4.170 0.000 0.000 0.292 100 I C -1.600 174.519 176.117 0.003 0.000 1.040 100 I CA -1.023 60.277 61.300 0.000 0.000 1.068 100 I CB 1.776 39.769 38.000 -0.011 0.000 1.251 100 I HN 0.490 nan 8.210 nan 0.000 0.424 101 V N 7.309 127.224 119.914 0.003 0.000 2.448 101 V HA 0.523 4.643 4.120 0.000 0.000 0.295 101 V C -0.120 175.976 176.094 0.003 0.000 1.025 101 V CA -0.808 61.495 62.300 0.005 0.000 0.859 101 V CB 1.676 33.502 31.823 0.005 0.000 0.988 101 V HN 0.632 nan 8.190 nan 0.000 0.431 102 R N 4.789 125.291 120.500 0.004 0.000 2.234 102 R HA 0.513 4.853 4.340 0.000 0.000 0.324 102 R C -0.189 176.114 176.300 0.004 0.000 1.054 102 R CA -0.220 55.882 56.100 0.003 0.000 0.912 102 R CB 1.084 31.387 30.300 0.005 0.000 1.030 102 R HN 0.597 nan 8.270 nan 0.000 0.455 103 I N 0.000 120.572 120.570 0.003 0.000 2.984 103 I HA 0.000 4.170 4.170 0.000 0.000 0.288 103 I CA 0.000 61.302 61.300 0.004 0.000 1.566 103 I CB 0.000 38.002 38.000 0.003 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494