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 3hy2_1_Y DATA FIRST_RESID 37 DATA SEQUENCE RIAAVHCVPL SVLIRPLPSV LDPAKVQSLV DTIREDPDSV PPIDVLWIKG DATA SEQUENCE AQGGDYFYSF GGAHRYAAYQ QLQRETIPAK LVQSTLSDLR VYLGASTPDL DATA SEQUENCE Q 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 37 R HA 0.000 nan 4.340 nan 0.000 0.208 37 R C 0.000 176.363 176.300 0.105 0.000 0.893 37 R CA 0.000 56.159 56.100 0.098 0.000 0.921 37 R CB 0.000 30.352 30.300 0.087 0.000 0.687 38 I N 3.955 124.610 120.570 0.140 0.000 2.519 38 I HA 0.209 4.365 4.170 -0.024 0.000 0.287 38 I C 1.537 177.748 176.117 0.156 0.000 1.047 38 I CA 0.132 61.529 61.300 0.161 0.000 1.381 38 I CB 1.773 39.901 38.000 0.214 0.000 1.417 38 I HN 0.904 nan 8.210 nan 0.000 0.540 39 A N 5.489 128.393 122.820 0.140 0.000 1.835 39 A HA 0.015 4.321 4.320 -0.024 0.000 0.215 39 A C 1.468 179.105 177.584 0.089 0.000 1.199 39 A CA 1.558 53.655 52.037 0.100 0.000 0.615 39 A CB -0.614 18.433 19.000 0.079 0.000 0.838 39 A HN 0.788 nan 8.150 nan 0.000 0.444 40 A N -1.132 121.738 122.820 0.085 0.000 2.251 40 A HA 0.519 4.824 4.320 -0.024 0.000 0.278 40 A C 0.017 177.600 177.584 -0.002 0.000 1.206 40 A CA -0.049 51.983 52.037 -0.008 0.000 0.822 40 A CB 0.005 18.934 19.000 -0.117 0.000 1.187 40 A HN 0.588 nan 8.150 nan 0.000 0.504 41 V N 1.438 121.297 119.914 -0.091 0.000 2.394 41 V HA 0.301 4.407 4.120 -0.024 0.000 0.282 41 V C -0.199 175.774 176.094 -0.200 0.000 1.031 41 V CA -0.336 61.927 62.300 -0.061 0.000 0.881 41 V CB 0.787 32.585 31.823 -0.042 0.000 0.982 41 V HN 0.809 nan 8.190 nan 0.000 0.451 42 H N 2.124 121.163 119.070 -0.052 0.000 2.472 42 H HA 0.334 4.876 4.556 -0.024 0.000 0.338 42 H C -0.833 174.420 175.328 -0.125 0.000 1.133 42 H CA -0.488 55.505 56.048 -0.092 0.000 1.216 42 H CB 1.918 31.608 29.762 -0.120 0.000 1.497 42 H HN 0.573 nan 8.280 nan 0.000 0.500 43 C N 4.424 123.697 119.300 -0.044 0.000 2.192 43 C HA 0.202 4.648 4.460 -0.024 0.000 0.337 43 C C 0.486 175.394 174.990 -0.135 0.000 1.103 43 C CA -0.667 58.295 59.018 -0.093 0.000 1.581 43 C CB -1.165 26.527 27.740 -0.081 0.000 2.070 43 C HN 0.393 nan 8.230 nan 0.000 0.485 44 V N 7.544 127.351 119.914 -0.178 0.000 2.432 44 V HA 0.236 4.342 4.120 -0.024 0.000 0.275 44 V C -2.031 173.940 176.094 -0.204 0.000 1.043 44 V CA -1.535 60.611 62.300 -0.257 0.000 0.925 44 V CB 1.172 32.818 31.823 -0.295 0.000 0.985 44 V HN 0.621 nan 8.190 nan 0.000 0.466 45 P HA 0.062 nan 4.420 nan 0.000 0.263 45 P C 0.707 177.948 177.300 -0.098 0.000 1.195 45 P CA -0.076 62.942 63.100 -0.137 0.000 0.762 45 P CB 0.583 32.201 31.700 -0.136 0.000 0.799 46 L N 3.418 124.608 121.223 -0.055 0.000 2.081 46 L HA -0.260 4.065 4.340 -0.024 0.000 0.212 46 L C 2.287 179.205 176.870 0.080 0.000 1.080 46 L CA 2.513 57.374 54.840 0.036 0.000 0.754 46 L CB -1.380 40.629 42.059 -0.084 0.000 0.893 46 L HN 0.415 nan 8.230 nan 0.000 0.433 47 S N -1.395 114.307 115.700 0.004 0.000 2.474 47 S HA -0.088 4.368 4.470 -0.024 0.000 0.235 47 S C 1.749 176.338 174.600 -0.018 0.000 0.997 47 S CA 0.811 59.013 58.200 0.004 0.000 0.949 47 S CB -0.841 62.349 63.200 -0.018 0.000 0.766 47 S HN 0.339 nan 8.310 nan 0.000 0.517 48 V N -1.130 118.754 119.914 -0.050 0.000 3.608 48 V HA 0.435 4.540 4.120 -0.024 0.000 0.269 48 V C 0.528 176.593 176.094 -0.047 0.000 1.245 48 V CA -0.183 62.084 62.300 -0.056 0.000 1.138 48 V CB -0.859 30.902 31.823 -0.102 0.000 0.841 48 V HN 0.428 nan 8.190 nan 0.000 0.451 49 L N 1.758 122.941 121.223 -0.066 0.000 2.360 49 L HA 0.446 4.772 4.340 -0.024 0.000 0.276 49 L C -0.240 176.490 176.870 -0.233 0.000 1.121 49 L CA -0.150 54.609 54.840 -0.135 0.000 0.845 49 L CB 1.117 43.090 42.059 -0.145 0.000 1.143 49 L HN 0.169 nan 8.230 nan 0.000 0.452 50 I N 4.538 124.882 120.570 -0.378 0.000 2.315 50 I HA 0.294 4.449 4.170 -0.024 0.000 0.291 50 I C 0.204 176.044 176.117 -0.462 0.000 1.006 50 I CA -0.286 60.727 61.300 -0.478 0.000 1.265 50 I CB 0.718 38.203 38.000 -0.858 0.000 1.387 50 I HN 0.521 nan 8.210 nan 0.000 0.475 51 R N 7.302 127.606 120.500 -0.327 0.000 2.477 51 R HA 0.273 4.599 4.340 -0.024 0.000 0.285 51 R C -1.927 174.294 176.300 -0.132 0.000 1.415 51 R CA -1.219 54.702 56.100 -0.297 0.000 1.446 51 R CB 0.922 31.000 30.300 -0.371 0.000 1.110 51 R HN 0.469 nan 8.270 nan 0.000 0.590 52 P HA 0.057 nan 4.420 nan 0.000 0.251 52 P C -0.063 177.304 177.300 0.111 0.000 1.223 52 P CA 0.357 63.504 63.100 0.080 0.000 0.796 52 P CB 0.610 32.438 31.700 0.213 0.000 1.068 53 L N 2.174 123.473 121.223 0.126 0.000 2.309 53 L HA 0.460 4.785 4.340 -0.024 0.000 0.282 53 L C -1.970 174.942 176.870 0.071 0.000 1.036 53 L CA -2.394 52.524 54.840 0.130 0.000 0.806 53 L CB 0.759 42.940 42.059 0.202 0.000 1.220 53 L HN -0.171 nan 8.230 nan 0.000 0.429 54 P HA 0.149 nan 4.420 nan 0.000 0.271 54 P C -0.752 176.573 177.300 0.041 0.000 1.216 54 P CA -0.181 62.942 63.100 0.038 0.000 0.776 54 P CB 1.501 33.223 31.700 0.036 0.000 0.881 55 S N 0.545 116.259 115.700 0.023 0.000 2.566 55 S HA 0.445 4.901 4.470 -0.024 0.000 0.298 55 S C -0.914 173.696 174.600 0.016 0.000 1.083 55 S CA -0.805 57.411 58.200 0.026 0.000 0.978 55 S CB 1.476 64.684 63.200 0.014 0.000 1.073 55 S HN 0.385 nan 8.310 nan 0.000 0.491 56 V N 5.963 125.898 119.914 0.035 0.000 2.383 56 V HA 0.591 4.696 4.120 -0.024 0.000 0.275 56 V C -1.014 175.099 176.094 0.032 0.000 1.036 56 V CA -0.376 61.946 62.300 0.037 0.000 0.889 56 V CB 0.357 32.215 31.823 0.057 0.000 0.985 56 V HN 0.766 nan 8.190 nan 0.000 0.459 57 L N 5.691 126.899 121.223 -0.026 0.000 2.289 57 L HA 0.498 4.823 4.340 -0.024 0.000 0.285 57 L C -0.052 176.887 176.870 0.114 0.000 1.049 57 L CA -0.498 54.278 54.840 -0.108 0.000 0.804 57 L CB 1.438 43.375 42.059 -0.204 0.000 1.195 57 L HN 0.643 nan 8.230 nan 0.000 0.428 58 D N 5.089 125.737 120.400 0.415 0.000 2.365 58 D HA 0.171 4.796 4.640 -0.024 0.000 0.237 58 D C -1.730 174.693 176.300 0.206 0.000 1.190 58 D CA -2.066 52.095 54.000 0.269 0.000 0.867 58 D CB 1.656 42.580 40.800 0.207 0.000 1.050 58 D HN 0.168 nan 8.370 nan 0.000 0.491 59 P HA -0.123 nan 4.420 nan 0.000 0.216 59 P C 0.940 178.282 177.300 0.070 0.000 1.150 59 P CA 1.241 64.385 63.100 0.074 0.000 0.837 59 P CB 0.217 31.943 31.700 0.043 0.000 0.786 60 A N -0.339 122.517 122.820 0.060 0.000 1.969 60 A HA -0.176 4.129 4.320 -0.024 0.000 0.218 60 A C 2.277 179.886 177.584 0.041 0.000 1.169 60 A CA 1.536 53.596 52.037 0.039 0.000 0.635 60 A CB -1.017 17.997 19.000 0.024 0.000 0.810 60 A HN 0.133 nan 8.150 nan 0.000 0.445 61 K N -0.233 120.202 120.400 0.059 0.000 2.103 61 K HA -0.028 4.277 4.320 -0.024 0.000 0.204 61 K C 1.768 178.439 176.600 0.118 0.000 1.052 61 K CA 1.238 57.541 56.287 0.028 0.000 0.945 61 K CB -0.172 32.241 32.500 -0.145 0.000 0.722 61 K HN 0.215 nan 8.250 nan 0.000 0.443 62 V N 1.469 121.517 119.914 0.222 0.000 2.287 62 V HA -0.266 3.840 4.120 -0.024 0.000 0.248 62 V C 2.504 178.638 176.094 0.068 0.000 1.053 62 V CA 2.153 64.552 62.300 0.164 0.000 1.027 62 V CB -0.568 31.320 31.823 0.109 0.000 0.646 62 V HN 0.442 nan 8.190 nan 0.000 0.447 63 Q N 0.173 120.000 119.800 0.046 0.000 2.124 63 Q HA -0.175 4.151 4.340 -0.024 0.000 0.202 63 Q C 2.409 178.411 176.000 0.004 0.000 0.977 63 Q CA 2.206 58.017 55.803 0.013 0.000 0.850 63 Q CB -0.617 28.127 28.738 0.011 0.000 0.901 63 Q HN 0.573 nan 8.270 nan 0.000 0.429 64 S N -1.014 114.693 115.700 0.012 0.000 2.382 64 S HA -0.078 4.378 4.470 -0.024 0.000 0.228 64 S C 1.789 176.388 174.600 -0.002 0.000 1.027 64 S CA 1.077 59.278 58.200 0.001 0.000 0.991 64 S CB -0.251 62.949 63.200 -0.000 0.000 0.823 64 S HN 0.494 nan 8.310 nan 0.000 0.469 65 L N 0.911 122.141 121.223 0.011 0.000 2.056 65 L HA -0.055 4.271 4.340 -0.024 0.000 0.207 65 L C 2.496 179.341 176.870 -0.042 0.000 1.078 65 L CA 0.900 55.744 54.840 0.007 0.000 0.749 65 L CB -0.521 41.570 42.059 0.054 0.000 0.901 65 L HN 0.200 nan 8.230 nan 0.000 0.433 66 V N -0.046 119.838 119.914 -0.049 0.000 2.282 66 V HA -0.367 3.739 4.120 -0.024 0.000 0.249 66 V C 2.123 178.164 176.094 -0.088 0.000 1.057 66 V CA 2.145 64.389 62.300 -0.094 0.000 1.032 66 V CB -0.530 31.250 31.823 -0.070 0.000 0.645 66 V HN 0.498 nan 8.190 nan 0.000 0.447 67 D N -0.457 119.910 120.400 -0.054 0.000 2.097 67 D HA -0.115 4.510 4.640 -0.024 0.000 0.197 67 D C 2.262 178.534 176.300 -0.046 0.000 0.984 67 D CA 1.843 55.816 54.000 -0.046 0.000 0.826 67 D CB -0.440 40.343 40.800 -0.029 0.000 0.973 67 D HN 0.427 nan 8.370 nan 0.000 0.460 68 T N 1.705 116.236 114.554 -0.038 0.000 2.684 68 T HA -0.123 4.212 4.350 -0.024 0.000 0.267 68 T C 2.282 176.955 174.700 -0.045 0.000 1.036 68 T CA 0.687 62.770 62.100 -0.030 0.000 1.148 68 T CB -0.292 68.568 68.868 -0.013 0.000 0.863 68 T HN 0.146 nan 8.240 nan 0.000 0.436 69 I N 0.521 121.042 120.570 -0.082 0.000 2.208 69 I HA -0.209 3.946 4.170 -0.024 0.000 0.245 69 I C 2.871 178.919 176.117 -0.114 0.000 1.097 69 I CA 1.365 62.585 61.300 -0.132 0.000 1.363 69 I CB -0.315 37.490 38.000 -0.326 0.000 1.051 69 I HN 0.139 nan 8.210 nan 0.000 0.413 70 R N 0.226 120.663 120.500 -0.106 0.000 2.070 70 R HA -0.222 4.103 4.340 -0.024 0.000 0.233 70 R C 2.292 178.563 176.300 -0.049 0.000 1.137 70 R CA 1.929 57.983 56.100 -0.077 0.000 0.945 70 R CB -0.254 30.005 30.300 -0.069 0.000 0.845 70 R HN 0.314 nan 8.270 nan 0.000 0.430 71 E N 0.362 120.538 120.200 -0.040 0.000 2.042 71 E HA -0.123 4.213 4.350 -0.024 0.000 0.189 71 E C -0.124 176.465 176.600 -0.018 0.000 0.974 71 E CA 1.139 57.523 56.400 -0.026 0.000 0.806 71 E CB 0.289 29.976 29.700 -0.021 0.000 0.769 71 E HN 0.016 nan 8.360 nan 0.000 0.451 72 D N -0.674 119.717 120.400 -0.016 0.000 2.621 72 D HA 0.158 4.784 4.640 -0.024 0.000 0.274 72 D C -2.109 174.193 176.300 0.002 0.000 1.215 72 D CA -1.845 52.151 54.000 -0.005 0.000 0.810 72 D CB 1.116 41.915 40.800 -0.002 0.000 1.248 72 D HN -0.007 nan 8.370 nan 0.000 0.517 73 P HA -0.096 nan 4.420 nan 0.000 0.218 73 P C 0.767 178.095 177.300 0.046 0.000 1.148 73 P CA 0.752 63.868 63.100 0.026 0.000 0.822 73 P CB 0.569 32.288 31.700 0.031 0.000 0.784 74 D N -0.031 120.387 120.400 0.031 0.000 2.263 74 D HA -0.103 4.522 4.640 -0.024 0.000 0.208 74 D C 1.960 178.278 176.300 0.030 0.000 0.971 74 D CA 1.416 55.434 54.000 0.029 0.000 0.867 74 D CB -0.463 40.347 40.800 0.018 0.000 0.929 74 D HN 0.292 nan 8.370 nan 0.000 0.492 75 S N -0.615 115.101 115.700 0.028 0.000 2.603 75 S HA 0.041 4.496 4.470 -0.024 0.000 0.220 75 S C 0.666 175.289 174.600 0.038 0.000 0.967 75 S CA -0.320 57.896 58.200 0.027 0.000 0.920 75 S CB 0.162 63.372 63.200 0.018 0.000 0.773 75 S HN -0.100 nan 8.310 nan 0.000 0.529 76 V N 4.752 124.698 119.914 0.055 0.000 2.294 76 V HA 0.420 4.526 4.120 -0.024 0.000 0.272 76 V C -2.098 174.046 176.094 0.083 0.000 1.027 76 V CA -2.046 60.301 62.300 0.079 0.000 0.823 76 V CB 0.678 32.570 31.823 0.114 0.000 1.030 76 V HN 0.338 nan 8.190 nan 0.000 0.457 77 P HA 0.278 nan 4.420 nan 0.000 0.272 77 P C -2.686 174.646 177.300 0.053 0.000 1.230 77 P CA -1.429 61.703 63.100 0.054 0.000 0.788 77 P CB -0.067 31.663 31.700 0.049 0.000 0.949 78 P HA 0.063 nan 4.420 nan 0.000 0.267 78 P C 0.223 177.538 177.300 0.026 0.000 1.200 78 P CA 0.166 63.275 63.100 0.014 0.000 0.772 78 P CB 0.089 31.798 31.700 0.016 0.000 0.855 79 I N -1.177 119.399 120.570 0.010 0.000 2.945 79 I HA 0.374 4.529 4.170 -0.024 0.000 0.292 79 I C -0.150 175.989 176.117 0.037 0.000 1.093 79 I CA -0.318 60.999 61.300 0.030 0.000 1.336 79 I CB 0.496 38.509 38.000 0.023 0.000 1.435 79 I HN 0.056 nan 8.210 nan 0.000 0.593 80 D N 3.448 123.881 120.400 0.054 0.000 2.280 80 D HA 0.466 5.092 4.640 -0.024 0.000 0.236 80 D C -0.752 175.592 176.300 0.074 0.000 1.082 80 D CA -0.098 53.947 54.000 0.074 0.000 0.834 80 D CB 2.205 43.059 40.800 0.091 0.000 1.100 80 D HN 0.301 nan 8.370 nan 0.000 0.486 81 V N 3.381 123.350 119.914 0.092 0.000 2.448 81 V HA 0.241 4.347 4.120 -0.024 0.000 0.295 81 V C -0.196 176.017 176.094 0.198 0.000 1.025 81 V CA -0.867 61.500 62.300 0.111 0.000 0.859 81 V CB 1.710 33.583 31.823 0.084 0.000 0.988 81 V HN 0.319 nan 8.190 nan 0.000 0.431 82 L N 5.057 126.408 121.223 0.215 0.000 2.313 82 L HA 0.320 4.646 4.340 -0.024 0.000 0.282 82 L C -0.471 176.609 176.870 0.349 0.000 1.092 82 L CA 0.176 55.176 54.840 0.266 0.000 0.831 82 L CB 0.426 42.633 42.059 0.246 0.000 1.159 82 L HN 0.750 nan 8.230 nan 0.000 0.442 83 W N 7.254 128.615 121.300 0.102 0.000 2.308 83 W HA 0.553 5.198 4.660 -0.025 0.000 0.311 83 W C -0.987 175.495 176.519 -0.063 0.000 1.088 83 W CA -1.482 55.838 57.345 -0.042 0.000 1.309 83 W CB 0.492 29.985 29.460 0.055 0.000 1.229 83 W HN 0.311 nan 8.180 nan 0.000 0.427 84 I N 7.017 127.743 120.570 0.260 0.000 2.493 84 I HA 0.253 4.409 4.170 -0.024 0.000 0.298 84 I C 0.225 176.425 176.117 0.139 0.000 0.998 84 I CA -0.887 60.490 61.300 0.127 0.000 1.137 84 I CB 1.463 39.552 38.000 0.147 0.000 1.310 84 I HN 0.002 nan 8.210 nan 0.000 0.445 85 K N 4.144 124.553 120.400 0.014 0.000 2.227 85 K HA 0.450 4.756 4.320 -0.024 0.000 0.280 85 K C 0.186 176.861 176.600 0.126 0.000 1.041 85 K CA -0.366 55.957 56.287 0.061 0.000 0.905 85 K CB 1.354 33.819 32.500 -0.058 0.000 1.068 85 K HN 0.807 nan 8.250 nan 0.000 0.470 86 G N 0.841 109.797 108.800 0.259 0.000 2.634 86 G HA2 0.261 4.207 3.960 -0.024 0.000 0.255 86 G HA3 0.261 4.207 3.960 -0.024 0.000 0.255 86 G C 1.077 176.034 174.900 0.095 0.000 1.205 86 G CA 0.032 45.251 45.100 0.197 0.000 0.884 86 G HN 0.556 nan 8.290 nan 0.000 0.549 87 A N -0.346 122.507 122.820 0.055 0.000 1.948 87 A HA -0.126 4.180 4.320 -0.024 0.000 0.220 87 A C 1.962 179.569 177.584 0.037 0.000 1.177 87 A CA 1.792 53.847 52.037 0.031 0.000 0.636 87 A CB -0.265 18.746 19.000 0.018 0.000 0.815 87 A HN 0.655 nan 8.150 nan 0.000 0.449 88 Q N -1.808 118.027 119.800 0.058 0.000 2.201 88 Q HA 0.380 4.706 4.340 -0.024 0.000 0.236 88 Q C 0.751 176.784 176.000 0.055 0.000 0.857 88 Q CA 0.183 56.016 55.803 0.049 0.000 1.025 88 Q CB 0.343 29.110 28.738 0.049 0.000 1.124 88 Q HN 0.840 nan 8.270 nan 0.000 0.473 89 G N 0.338 109.175 108.800 0.062 0.000 2.148 89 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.254 89 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.254 89 G C 0.442 175.383 174.900 0.069 0.000 0.981 89 G CA -0.252 44.881 45.100 0.055 0.000 0.670 89 G HN 0.548 nan 8.290 nan 0.000 0.528 90 G N -0.483 108.378 108.800 0.103 0.000 2.554 90 G HA2 0.431 4.377 3.960 -0.024 0.000 0.238 90 G HA3 0.431 4.377 3.960 -0.024 0.000 0.238 90 G C -0.417 174.447 174.900 -0.060 0.000 1.259 90 G CA 0.069 45.178 45.100 0.016 0.000 0.843 90 G HN 0.228 nan 8.290 nan 0.000 0.582 91 D N 0.186 120.403 120.400 -0.306 0.000 2.193 91 D HA 0.438 5.063 4.640 -0.024 0.000 0.244 91 D C -0.852 174.963 176.300 -0.809 0.000 1.064 91 D CA 0.345 54.172 54.000 -0.290 0.000 0.845 91 D CB 1.512 42.270 40.800 -0.070 0.000 1.148 91 D HN 0.289 nan 8.370 nan 0.000 0.464 92 Y N 0.880 120.949 120.300 -0.385 0.000 2.457 92 Y HA 0.453 4.990 4.550 -0.021 0.000 0.343 92 Y C -0.581 174.960 175.900 -0.599 0.000 0.994 92 Y CA -1.046 56.852 58.100 -0.336 0.000 1.031 92 Y CB 1.552 40.011 38.460 -0.000 0.000 1.246 92 Y HN 0.153 nan 8.280 nan 0.000 0.449 93 F N 2.559 122.530 119.950 0.035 0.000 2.496 93 F HA 0.459 4.972 4.527 -0.023 0.000 0.341 93 F C -1.070 174.603 175.800 -0.212 0.000 1.134 93 F CA -1.194 56.782 58.000 -0.041 0.000 0.968 93 F CB 0.865 39.766 39.000 -0.164 0.000 1.205 93 F HN 0.355 nan 8.300 nan 0.000 0.436 94 Y N 1.173 121.467 120.300 -0.010 0.000 2.341 94 Y HA 0.489 5.027 4.550 -0.020 0.000 0.337 94 Y C 0.282 175.933 175.900 -0.414 0.000 1.014 94 Y CA -0.542 57.375 58.100 -0.304 0.000 1.111 94 Y CB 2.181 40.403 38.460 -0.397 0.000 1.194 94 Y HN 0.470 nan 8.280 nan 0.000 0.462 95 S N 3.627 119.051 115.700 -0.460 0.000 2.530 95 S HA 0.446 4.902 4.470 -0.024 0.000 0.322 95 S C -0.448 173.842 174.600 -0.517 0.000 1.085 95 S CA -0.463 57.511 58.200 -0.377 0.000 1.096 95 S CB 0.112 63.123 63.200 -0.316 0.000 0.988 95 S HN 0.584 nan 8.310 nan 0.000 0.466 96 F N 2.929 122.829 119.950 -0.083 0.000 2.727 96 F HA 0.433 4.950 4.527 -0.016 0.000 0.302 96 F C 1.461 177.242 175.800 -0.032 0.000 1.107 96 F CA 0.080 58.025 58.000 -0.092 0.000 1.277 96 F CB 0.422 39.283 39.000 -0.231 0.000 1.079 96 F HN 0.661 nan 8.300 nan 0.000 0.594 97 G N -1.759 107.114 108.800 0.122 0.000 3.211 97 G HA2 0.447 4.393 3.960 -0.024 0.000 0.262 97 G HA3 0.447 4.393 3.960 -0.024 0.000 0.262 97 G C 0.597 175.540 174.900 0.073 0.000 1.352 97 G CA -0.354 44.810 45.100 0.106 0.000 1.004 97 G HN 0.318 nan 8.290 nan 0.000 0.559 98 G N -1.188 107.672 108.800 0.100 0.000 2.283 98 G HA2 0.078 4.024 3.960 -0.024 0.000 0.280 98 G HA3 0.078 4.024 3.960 -0.024 0.000 0.280 98 G C 1.294 176.278 174.900 0.140 0.000 1.029 98 G CA 1.271 46.442 45.100 0.119 0.000 0.840 98 G HN 1.699 nan 8.290 nan 0.000 0.505 99 A N -0.670 122.224 122.820 0.123 0.000 1.908 99 A HA -0.064 4.241 4.320 -0.024 0.000 0.218 99 A C 1.856 179.488 177.584 0.080 0.000 1.181 99 A CA 2.355 54.439 52.037 0.079 0.000 0.627 99 A CB -0.467 18.544 19.000 0.018 0.000 0.818 99 A HN 0.731 nan 8.150 nan 0.000 0.445 100 H N -1.159 117.981 119.070 0.117 0.000 2.395 100 H HA 0.053 4.595 4.556 -0.025 0.000 0.299 100 H C 2.364 177.768 175.328 0.126 0.000 1.070 100 H CA 1.555 57.666 56.048 0.105 0.000 1.356 100 H CB -0.036 29.771 29.762 0.075 0.000 1.401 100 H HN 0.418 nan 8.280 nan 0.000 0.524 101 R N -0.557 120.100 120.500 0.262 0.000 2.073 101 R HA -0.188 4.138 4.340 -0.024 0.000 0.234 101 R C 1.941 178.424 176.300 0.305 0.000 1.134 101 R CA 1.639 57.898 56.100 0.265 0.000 0.952 101 R CB -0.436 30.000 30.300 0.227 0.000 0.850 101 R HN 0.365 nan 8.270 nan 0.000 0.433 102 Y N 1.019 121.386 120.300 0.112 0.000 2.097 102 Y HA -0.277 4.260 4.550 -0.021 0.000 0.282 102 Y C 2.246 178.197 175.900 0.084 0.000 1.152 102 Y CA 1.625 59.766 58.100 0.068 0.000 1.136 102 Y CB -0.426 38.033 38.460 -0.001 0.000 0.975 102 Y HN 0.081 nan 8.280 nan 0.000 0.498 103 A N 0.421 123.310 122.820 0.116 0.000 1.940 103 A HA -0.152 4.153 4.320 -0.024 0.000 0.219 103 A C 2.403 179.969 177.584 -0.030 0.000 1.176 103 A CA 1.999 54.037 52.037 0.002 0.000 0.631 103 A CB -1.519 17.488 19.000 0.011 0.000 0.814 103 A HN 0.637 nan 8.150 nan 0.000 0.446 104 A N -1.517 121.322 122.820 0.032 0.000 1.898 104 A HA -0.058 4.248 4.320 -0.024 0.000 0.216 104 A C 2.074 179.598 177.584 -0.099 0.000 1.181 104 A CA 1.499 53.525 52.037 -0.018 0.000 0.620 104 A CB -0.798 18.203 19.000 0.002 0.000 0.819 104 A HN 0.567 nan 8.150 nan 0.000 0.442 105 Y N 0.253 120.484 120.300 -0.116 0.000 2.181 105 Y HA -0.250 4.286 4.550 -0.024 0.000 0.288 105 Y C 2.803 178.585 175.900 -0.197 0.000 1.146 105 Y CA 1.968 59.979 58.100 -0.148 0.000 1.164 105 Y CB -0.379 37.986 38.460 -0.158 0.000 0.982 105 Y HN 0.412 nan 8.280 nan 0.000 0.515 106 Q N -0.361 119.348 119.800 -0.152 0.000 2.030 106 Q HA -0.267 4.059 4.340 -0.024 0.000 0.204 106 Q C 2.296 178.231 176.000 -0.108 0.000 0.986 106 Q CA 1.553 57.243 55.803 -0.188 0.000 0.843 106 Q CB -0.272 28.316 28.738 -0.250 0.000 0.904 106 Q HN 0.505 nan 8.270 nan 0.000 0.420 107 Q N 0.322 120.067 119.800 -0.093 0.000 2.112 107 Q HA -0.148 4.177 4.340 -0.024 0.000 0.206 107 Q C 2.028 177.982 176.000 -0.077 0.000 0.987 107 Q CA 1.124 56.884 55.803 -0.071 0.000 0.858 107 Q CB -0.143 28.559 28.738 -0.061 0.000 0.905 107 Q HN 0.431 nan 8.270 nan 0.000 0.420 108 L N 0.326 121.486 121.223 -0.104 0.000 2.610 108 L HA -0.078 4.248 4.340 -0.024 0.000 0.232 108 L C 0.383 177.205 176.870 -0.080 0.000 1.149 108 L CA 0.309 55.081 54.840 -0.113 0.000 0.872 108 L CB -0.061 41.881 42.059 -0.195 0.000 0.992 108 L HN 0.307 nan 8.230 nan 0.000 0.447 109 Q N -0.071 119.689 119.800 -0.066 0.000 2.494 109 Q HA -0.182 4.143 4.340 -0.024 0.000 0.272 109 Q C -0.280 175.700 176.000 -0.034 0.000 1.145 109 Q CA 0.378 56.151 55.803 -0.049 0.000 0.943 109 Q CB -0.853 27.859 28.738 -0.043 0.000 1.338 109 Q HN 0.319 nan 8.270 nan 0.000 0.492 110 R N 0.700 121.191 120.500 -0.016 0.000 2.539 110 R HA 0.097 4.423 4.340 -0.024 0.000 0.275 110 R C 1.196 177.502 176.300 0.011 0.000 1.077 110 R CA -0.121 55.998 56.100 0.031 0.000 1.097 110 R CB 0.536 30.937 30.300 0.169 0.000 1.018 110 R HN 0.180 nan 8.270 nan 0.000 0.483 111 E N 0.718 120.919 120.200 0.002 0.000 2.076 111 E HA -0.049 4.287 4.350 -0.024 0.000 0.190 111 E C 0.680 177.255 176.600 -0.042 0.000 0.979 111 E CA 1.295 57.680 56.400 -0.025 0.000 0.807 111 E CB 0.123 29.806 29.700 -0.028 0.000 0.761 111 E HN 0.736 nan 8.360 nan 0.000 0.454 112 T N -1.916 112.616 114.554 -0.036 0.000 2.907 112 T HA 0.692 5.027 4.350 -0.024 0.000 0.290 112 T C -0.208 174.399 174.700 -0.155 0.000 1.066 112 T CA -0.868 61.177 62.100 -0.092 0.000 1.012 112 T CB 1.987 70.799 68.868 -0.093 0.000 1.184 112 T HN 0.026 nan 8.240 nan 0.000 0.522 113 I N 1.134 121.536 120.570 -0.280 0.000 2.619 113 I HA 0.507 4.663 4.170 -0.024 0.000 0.292 113 I C -2.916 172.985 176.117 -0.360 0.000 1.100 113 I CA -3.066 57.883 61.300 -0.585 0.000 1.043 113 I CB 2.656 40.258 38.000 -0.664 0.000 1.239 113 I HN 0.452 nan 8.210 nan 0.000 0.420 114 P HA 0.266 nan 4.420 nan 0.000 0.268 114 P C -1.390 175.837 177.300 -0.121 0.000 1.204 114 P CA -0.026 62.981 63.100 -0.155 0.000 0.768 114 P CB 0.770 32.419 31.700 -0.085 0.000 0.842 115 A N 2.582 125.368 122.820 -0.056 0.000 2.574 115 A HA 0.545 4.851 4.320 -0.024 0.000 0.297 115 A C -1.176 176.432 177.584 0.041 0.000 1.062 115 A CA -0.727 51.298 52.037 -0.020 0.000 0.686 115 A CB 1.341 20.313 19.000 -0.047 0.000 1.285 115 A HN 0.226 nan 8.150 nan 0.000 0.403 116 K N 1.903 122.338 120.400 0.059 0.000 2.248 116 K HA 0.459 4.765 4.320 -0.024 0.000 0.281 116 K C -0.801 175.869 176.600 0.117 0.000 1.054 116 K CA -0.075 56.271 56.287 0.098 0.000 0.903 116 K CB 0.928 33.481 32.500 0.088 0.000 1.077 116 K HN 0.620 nan 8.250 nan 0.000 0.474 117 L N 2.930 124.242 121.223 0.149 0.000 2.305 117 L HA 0.316 4.642 4.340 -0.024 0.000 0.281 117 L C -0.114 176.892 176.870 0.225 0.000 1.085 117 L CA -0.925 54.031 54.840 0.192 0.000 0.813 117 L CB 1.055 43.219 42.059 0.177 0.000 1.157 117 L HN 0.114 nan 8.230 nan 0.000 0.436 118 V N 3.470 123.529 119.914 0.241 0.000 2.376 118 V HA 0.222 4.328 4.120 -0.024 0.000 0.287 118 V C -0.104 176.117 176.094 0.211 0.000 1.015 118 V CA -0.733 61.684 62.300 0.194 0.000 0.834 118 V CB 1.364 33.281 31.823 0.157 0.000 1.001 118 V HN 0.734 nan 8.190 nan 0.000 0.428 119 Q N 2.806 122.694 119.800 0.147 0.000 2.286 119 Q HA 0.469 4.794 4.340 -0.024 0.000 0.267 119 Q C -0.146 175.863 176.000 0.014 0.000 1.028 119 Q CA 0.163 55.982 55.803 0.026 0.000 0.901 119 Q CB 0.889 29.555 28.738 -0.119 0.000 1.183 119 Q HN 0.816 nan 8.270 nan 0.000 0.392 120 S N 0.878 116.585 115.700 0.011 0.000 2.627 120 S HA 0.584 5.039 4.470 -0.024 0.000 0.283 120 S C -0.330 174.265 174.600 -0.008 0.000 1.127 120 S CA -1.026 57.192 58.200 0.030 0.000 0.863 120 S CB 1.847 65.105 63.200 0.096 0.000 1.121 120 S HN 0.697 nan 8.310 nan 0.000 0.479 121 T N -1.081 113.470 114.554 -0.005 0.000 2.936 121 T HA 0.574 4.910 4.350 -0.024 0.000 0.282 121 T C 1.021 175.710 174.700 -0.018 0.000 1.003 121 T CA -0.765 61.321 62.100 -0.024 0.000 1.005 121 T CB 0.467 69.317 68.868 -0.029 0.000 1.097 121 T HN 0.253 nan 8.240 nan 0.000 0.532 122 L N 0.971 122.175 121.223 -0.032 0.000 2.079 122 L HA -0.065 4.261 4.340 -0.024 0.000 0.210 122 L C 2.954 179.799 176.870 -0.043 0.000 1.081 122 L CA 1.638 56.451 54.840 -0.044 0.000 0.752 122 L CB -0.749 41.281 42.059 -0.048 0.000 0.896 122 L HN 0.854 nan 8.230 nan 0.000 0.433 123 S N -0.580 115.098 115.700 -0.037 0.000 2.359 123 S HA -0.215 4.241 4.470 -0.024 0.000 0.224 123 S C 1.580 176.154 174.600 -0.043 0.000 1.035 123 S CA 1.496 59.671 58.200 -0.042 0.000 1.018 123 S CB -0.386 62.791 63.200 -0.039 0.000 0.876 123 S HN 0.517 nan 8.310 nan 0.000 0.448 124 D N 1.343 121.733 120.400 -0.017 0.000 2.104 124 D HA -0.079 4.547 4.640 -0.024 0.000 0.194 124 D C 1.954 178.293 176.300 0.065 0.000 0.994 124 D CA 0.661 54.672 54.000 0.018 0.000 0.830 124 D CB -0.480 40.365 40.800 0.076 0.000 0.959 124 D HN 0.250 nan 8.370 nan 0.000 0.452 125 L N 0.622 121.876 121.223 0.052 0.000 2.042 125 L HA -0.192 4.133 4.340 -0.024 0.000 0.210 125 L C 2.600 179.480 176.870 0.017 0.000 1.076 125 L CA 1.204 56.071 54.840 0.044 0.000 0.749 125 L CB -0.155 41.828 42.059 -0.127 0.000 0.893 125 L HN -0.012 nan 8.230 nan 0.000 0.432 126 R N -0.835 119.638 120.500 -0.045 0.000 2.159 126 R HA -0.151 4.175 4.340 -0.024 0.000 0.237 126 R C 2.071 178.299 176.300 -0.119 0.000 1.131 126 R CA 1.139 57.198 56.100 -0.068 0.000 0.982 126 R CB -0.087 30.174 30.300 -0.065 0.000 0.868 126 R HN 0.238 nan 8.270 nan 0.000 0.453 127 V N 0.050 119.843 119.914 -0.201 0.000 2.392 127 V HA -0.280 3.826 4.120 -0.024 0.000 0.249 127 V C 1.528 177.320 176.094 -0.502 0.000 1.059 127 V CA 1.797 63.866 62.300 -0.384 0.000 1.051 127 V CB -0.510 30.979 31.823 -0.557 0.000 0.658 127 V HN 0.381 nan 8.190 nan 0.000 0.455 128 Y N -1.035 119.105 120.300 -0.266 0.000 2.301 128 Y HA 0.129 4.670 4.550 -0.015 0.000 0.295 128 Y C 2.056 177.850 175.900 -0.176 0.000 1.119 128 Y CA 0.864 58.751 58.100 -0.355 0.000 1.162 128 Y CB 0.022 37.999 38.460 -0.804 0.000 1.046 128 Y HN 0.103 nan 8.280 nan 0.000 0.538 129 L N -1.743 119.494 121.223 0.023 0.000 2.609 129 L HA 0.343 4.669 4.340 -0.024 0.000 0.230 129 L C 1.697 178.570 176.870 0.004 0.000 1.087 129 L CA 0.358 55.224 54.840 0.043 0.000 0.874 129 L CB -0.432 41.662 42.059 0.058 0.000 1.114 129 L HN 0.365 nan 8.230 nan 0.000 0.488 130 G N 1.508 110.289 108.800 -0.031 0.000 2.651 130 G HA2 -0.458 3.488 3.960 -0.024 0.000 0.315 130 G HA3 -0.458 3.488 3.960 -0.024 0.000 0.315 130 G C 0.871 175.759 174.900 -0.021 0.000 1.258 130 G CA 0.544 45.624 45.100 -0.034 0.000 1.002 130 G HN 0.394 nan 8.290 nan 0.000 0.551 131 A N -0.580 122.232 122.820 -0.014 0.000 2.238 131 A HA 0.514 4.820 4.320 -0.024 0.000 0.208 131 A C 2.252 179.836 177.584 0.000 0.000 1.177 131 A CA 1.879 53.911 52.037 -0.009 0.000 0.804 131 A CB -0.229 18.766 19.000 -0.009 0.000 0.823 131 A HN 1.095 nan 8.150 nan 0.000 0.482 132 S N 0.091 115.796 115.700 0.009 0.000 2.593 132 S HA 0.021 4.477 4.470 -0.024 0.000 0.217 132 S C 0.640 175.253 174.600 0.021 0.000 0.966 132 S CA 0.156 58.370 58.200 0.023 0.000 0.914 132 S CB -0.098 63.128 63.200 0.043 0.000 0.776 132 S HN 0.570 nan 8.310 nan 0.000 0.523 133 T N 5.309 119.863 114.554 0.001 0.000 2.799 133 T HA 0.214 4.550 4.350 -0.024 0.000 0.296 133 T C -2.096 172.590 174.700 -0.023 0.000 0.947 133 T CA -0.918 61.170 62.100 -0.019 0.000 1.141 133 T CB 0.552 69.395 68.868 -0.041 0.000 0.891 133 T HN 0.192 nan 8.240 nan 0.000 0.533 134 P HA 0.222 nan 4.420 nan 0.000 0.274 134 P C -0.430 176.828 177.300 -0.070 0.000 1.237 134 P CA -0.514 62.563 63.100 -0.039 0.000 0.793 134 P CB 0.640 32.317 31.700 -0.039 0.000 0.977 135 D N 1.370 121.737 120.400 -0.056 0.000 2.551 135 D HA 0.137 4.763 4.640 -0.024 0.000 0.223 135 D C -0.062 176.191 176.300 -0.077 0.000 1.144 135 D CA -0.093 53.876 54.000 -0.053 0.000 1.025 135 D CB -0.970 39.815 40.800 -0.026 0.000 1.085 135 D HN 0.214 nan 8.370 nan 0.000 0.506 136 L N 2.943 124.078 121.223 -0.148 0.000 2.462 136 L HA 0.068 4.394 4.340 -0.024 0.000 0.272 136 L C 1.008 177.842 176.870 -0.060 0.000 1.166 136 L CA 0.007 54.687 54.840 -0.267 0.000 0.880 136 L CB 0.445 42.202 42.059 -0.503 0.000 1.142 136 L HN 0.227 nan 8.230 nan 0.000 0.473 137 Q N 0.000 119.842 119.800 0.070 0.000 2.315 137 Q HA 0.000 4.326 4.340 -0.024 0.000 0.214 137 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 137 Q CB 0.000 28.801 28.738 0.106 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481