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 1pcf_1_G DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.358 177.584 -0.376 0.000 1.274 62 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 62 A CB 0.000 18.898 19.000 -0.170 0.000 0.831 63 M N 1.619 120.871 119.600 -0.581 0.000 2.456 63 M HA 0.634 5.114 4.480 0.000 0.000 0.324 63 M C -1.656 174.215 176.300 -0.715 0.000 1.124 63 M CA -0.051 54.964 55.300 -0.475 0.000 0.959 63 M CB 1.138 33.498 32.600 -0.399 0.000 1.692 63 M HN 0.610 nan 8.290 nan 0.000 0.444 64 F N 1.040 121.055 119.950 0.109 0.000 2.553 64 F HA 0.351 4.878 4.527 0.000 0.000 0.335 64 F C 0.362 176.224 175.800 0.103 0.000 1.148 64 F CA -0.688 57.367 58.000 0.092 0.000 0.963 64 F CB 1.434 40.450 39.000 0.027 0.000 1.217 64 F HN 0.501 nan 8.300 nan 0.000 0.441 65 Q N 4.259 124.149 119.800 0.149 0.000 2.296 65 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 65 Q C 0.667 176.571 176.000 -0.160 0.000 0.981 65 Q CA 0.047 55.698 55.803 -0.252 0.000 0.905 65 Q CB 0.813 29.400 28.738 -0.250 0.000 1.186 65 Q HN 0.897 nan 8.270 nan 0.000 0.399 66 I N 0.348 120.779 120.570 -0.231 0.000 4.154 66 I HA 0.576 4.746 4.170 0.000 0.000 0.334 66 I C 0.382 176.427 176.117 -0.119 0.000 1.371 66 I CA -0.346 60.895 61.300 -0.100 0.000 1.110 66 I CB 0.932 38.919 38.000 -0.022 0.000 1.085 66 I HN 0.516 nan 8.210 nan 0.000 0.398 67 G N 1.203 109.883 108.800 -0.201 0.000 2.466 67 G HA2 0.205 4.165 3.960 0.000 0.000 0.291 67 G HA3 0.205 4.165 3.960 0.000 0.000 0.291 67 G C -1.750 173.035 174.900 -0.192 0.000 1.460 67 G CA -0.927 44.089 45.100 -0.140 0.000 0.791 67 G HN 0.115 nan 8.290 nan 0.000 0.505 68 K N 0.620 120.949 120.400 -0.118 0.000 2.484 68 K HA 0.237 4.557 4.320 0.000 0.000 0.280 68 K C 0.855 177.399 176.600 -0.094 0.000 1.013 68 K CA 0.166 56.394 56.287 -0.098 0.000 1.029 68 K CB 0.013 32.480 32.500 -0.055 0.000 0.902 68 K HN 0.538 nan 8.250 nan 0.000 0.481 69 M N 0.351 119.916 119.600 -0.059 0.000 2.907 69 M HA -0.249 4.231 4.480 0.000 0.000 0.186 69 M C -0.757 175.597 176.300 0.091 0.000 0.631 69 M CA 1.442 56.786 55.300 0.074 0.000 0.700 69 M CB -2.205 30.419 32.600 0.040 0.000 2.523 69 M HN 0.694 nan 8.290 nan 0.000 0.323 70 R N -0.752 119.643 120.500 -0.176 0.000 2.561 70 R HA 0.748 5.088 4.340 0.000 0.000 0.297 70 R C -1.243 174.856 176.300 -0.335 0.000 0.969 70 R CA -0.401 55.673 56.100 -0.044 0.000 0.879 70 R CB 1.707 31.993 30.300 -0.023 0.000 1.178 70 R HN 0.061 nan 8.270 nan 0.000 0.445 71 Y N 0.341 120.704 120.300 0.105 0.000 2.512 71 Y HA 0.392 4.942 4.550 0.000 0.000 0.348 71 Y C -0.234 175.733 175.900 0.112 0.000 0.990 71 Y CA -1.042 57.064 58.100 0.010 0.000 1.033 71 Y CB 2.053 40.332 38.460 -0.301 0.000 1.259 71 Y HN 0.164 nan 8.280 nan 0.000 0.461 72 V N 2.281 122.355 119.914 0.267 0.000 2.407 72 V HA 0.488 4.608 4.120 0.000 0.000 0.278 72 V C -0.157 176.088 176.094 0.252 0.000 1.037 72 V CA -0.491 61.935 62.300 0.211 0.000 0.900 72 V CB 1.301 33.194 31.823 0.117 0.000 0.983 72 V HN 0.765 nan 8.190 nan 0.000 0.459 73 S N 4.841 120.632 115.700 0.152 0.000 2.503 73 S HA 0.778 5.248 4.470 0.000 0.000 0.301 73 S C -1.023 173.610 174.600 0.054 0.000 1.087 73 S CA -0.538 57.722 58.200 0.099 0.000 1.042 73 S CB 1.851 65.103 63.200 0.086 0.000 1.043 73 S HN 0.437 nan 8.310 nan 0.000 0.489 74 V N 5.482 125.439 119.914 0.071 0.000 2.487 74 V HA 0.758 4.878 4.120 0.000 0.000 0.298 74 V C 0.011 176.120 176.094 0.025 0.000 1.028 74 V CA -0.695 61.620 62.300 0.025 0.000 0.860 74 V CB 1.336 33.199 31.823 0.066 0.000 0.991 74 V HN 1.052 nan 8.190 nan 0.000 0.427 75 R N 2.172 122.683 120.500 0.019 0.000 2.752 75 R HA 0.539 4.879 4.340 0.000 0.000 0.271 75 R C -1.879 174.463 176.300 0.070 0.000 1.026 75 R CA -0.879 55.246 56.100 0.041 0.000 0.901 75 R CB 2.101 32.427 30.300 0.043 0.000 1.243 75 R HN 0.554 nan 8.270 nan 0.000 0.463 76 D N 1.404 121.855 120.400 0.084 0.000 2.349 76 D HA 0.273 4.913 4.640 0.000 0.000 0.232 76 D C -1.533 174.864 176.300 0.162 0.000 1.071 76 D CA -0.263 53.798 54.000 0.101 0.000 0.832 76 D CB 1.099 41.934 40.800 0.058 0.000 1.086 76 D HN 0.410 nan 8.370 nan 0.000 0.504 77 F N 5.314 125.265 119.950 0.003 0.000 2.434 77 F HA 0.252 4.779 4.527 0.000 0.000 0.355 77 F C 0.072 175.874 175.800 0.003 0.000 1.115 77 F CA -0.817 57.185 58.000 0.002 0.000 1.010 77 F CB 0.598 39.600 39.000 0.004 0.000 1.234 77 F HN 0.205 nan 8.300 nan 0.000 0.439 78 K N 4.377 124.570 120.400 -0.345 0.000 3.096 78 K HA -0.200 4.121 4.320 0.000 0.000 0.266 78 K C 0.868 177.390 176.600 -0.131 0.000 1.043 78 K CA 0.895 56.992 56.287 -0.317 0.000 0.758 78 K CB -2.134 30.062 32.500 -0.506 0.000 1.260 78 K HN 1.533 nan 8.250 nan 0.000 0.481 79 G N -0.883 107.883 108.800 -0.055 0.000 2.184 79 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 79 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 79 G C -0.047 174.865 174.900 0.020 0.000 0.975 79 G CA 1.024 46.115 45.100 -0.014 0.000 0.642 79 G HN 0.419 nan 8.290 nan 0.000 0.536 80 K N -0.318 120.113 120.400 0.052 0.000 2.316 80 K HA 0.677 4.997 4.320 0.000 0.000 0.251 80 K C -0.057 176.612 176.600 0.115 0.000 0.934 80 K CA -0.849 55.491 56.287 0.088 0.000 0.802 80 K CB 2.935 35.507 32.500 0.120 0.000 1.171 80 K HN 0.054 nan 8.250 nan 0.000 0.426 81 V N 4.095 124.059 119.914 0.084 0.000 2.465 81 V HA 0.339 4.459 4.120 0.000 0.000 0.279 81 V C -0.326 175.800 176.094 0.055 0.000 1.045 81 V CA -0.639 61.701 62.300 0.066 0.000 0.938 81 V CB 0.528 32.377 31.823 0.043 0.000 0.986 81 V HN 0.533 nan 8.190 nan 0.000 0.467 82 L N 5.713 126.956 121.223 0.033 0.000 2.365 82 L HA 0.605 4.945 4.340 0.000 0.000 0.273 82 L C -0.963 175.870 176.870 -0.063 0.000 1.000 82 L CA -0.669 54.165 54.840 -0.010 0.000 0.819 82 L CB 2.157 44.190 42.059 -0.044 0.000 1.284 82 L HN 0.471 nan 8.230 nan 0.000 0.418 83 I N 2.483 122.992 120.570 -0.101 0.000 2.330 83 I HA 0.238 4.408 4.170 0.000 0.000 0.286 83 I C -0.152 175.896 176.117 -0.116 0.000 1.025 83 I CA 0.089 61.264 61.300 -0.209 0.000 1.197 83 I CB 1.089 38.798 38.000 -0.484 0.000 1.358 83 I HN 0.454 nan 8.210 nan 0.000 0.467 84 D N 7.492 127.852 120.400 -0.065 0.000 2.217 84 D HA 0.447 5.087 4.640 0.000 0.000 0.243 84 D C -0.785 175.546 176.300 0.051 0.000 1.054 84 D CA -0.420 53.577 54.000 -0.005 0.000 0.838 84 D CB 1.513 42.312 40.800 -0.003 0.000 1.162 84 D HN 0.313 nan 8.370 nan 0.000 0.472 85 I N 4.116 124.727 120.570 0.068 0.000 2.354 85 I HA 0.436 4.606 4.170 0.000 0.000 0.286 85 I C 0.254 176.443 176.117 0.120 0.000 1.007 85 I CA -0.576 60.789 61.300 0.108 0.000 1.167 85 I CB 1.527 39.587 38.000 0.100 0.000 1.320 85 I HN 0.180 nan 8.210 nan 0.000 0.458 86 R N 4.546 125.167 120.500 0.201 0.000 2.716 86 R HA 0.397 4.737 4.340 0.000 0.000 0.271 86 R C -1.284 175.155 176.300 0.231 0.000 1.028 86 R CA -0.707 55.477 56.100 0.140 0.000 0.883 86 R CB 2.132 32.452 30.300 0.033 0.000 1.250 86 R HN 0.535 nan 8.270 nan 0.000 0.465 87 E N 1.359 121.620 120.200 0.103 0.000 2.331 87 E HA 0.201 4.551 4.350 0.000 0.000 0.272 87 E C -1.257 175.390 176.600 0.078 0.000 1.036 87 E CA -0.102 56.383 56.400 0.142 0.000 0.864 87 E CB 0.969 30.702 29.700 0.055 0.000 1.035 87 E HN 0.284 nan 8.360 nan 0.000 0.408 88 Y N 0.682 121.083 120.300 0.167 0.000 2.562 88 Y HA 0.366 4.916 4.550 0.000 0.000 0.343 88 Y C -0.581 175.446 175.900 0.212 0.000 1.025 88 Y CA -0.732 57.509 58.100 0.236 0.000 1.082 88 Y CB 1.128 39.737 38.460 0.248 0.000 1.264 88 Y HN 0.497 nan 8.280 nan 0.000 0.478 89 W N 2.158 123.559 121.300 0.168 0.000 2.578 89 W HA 0.646 5.306 4.660 0.000 0.000 0.353 89 W C -0.433 176.160 176.519 0.123 0.000 1.088 89 W CA -1.025 56.387 57.345 0.112 0.000 1.235 89 W CB 1.227 30.719 29.460 0.052 0.000 1.362 89 W HN 0.219 nan 8.180 nan 0.000 0.592 90 M N 3.745 123.535 119.600 0.318 0.000 2.129 90 M HA 0.180 4.660 4.480 0.000 0.000 0.348 90 M C -0.281 176.137 176.300 0.196 0.000 1.116 90 M CA -0.586 54.838 55.300 0.208 0.000 1.022 90 M CB 0.512 33.192 32.600 0.134 0.000 1.599 90 M HN 0.572 nan 8.290 nan 0.000 0.449 91 D N 5.594 126.078 120.400 0.140 0.000 2.433 91 D HA 0.319 4.959 4.640 0.000 0.000 0.255 91 D C -2.241 174.103 176.300 0.074 0.000 1.226 91 D CA -1.722 52.338 54.000 0.100 0.000 1.015 91 D CB -0.199 40.635 40.800 0.056 0.000 1.091 91 D HN 0.322 nan 8.370 nan 0.000 0.527 92 P HA -0.048 nan 4.420 nan 0.000 0.225 92 P C 0.411 177.729 177.300 0.031 0.000 1.148 92 P CA 0.930 64.055 63.100 0.042 0.000 0.779 92 P CB 0.149 31.868 31.700 0.032 0.000 0.780 93 E N -1.409 118.806 120.200 0.026 0.000 2.479 93 E HA 0.184 4.534 4.350 0.000 0.000 0.193 93 E C 1.533 178.144 176.600 0.018 0.000 1.049 93 E CA 0.537 56.948 56.400 0.018 0.000 0.870 93 E CB -0.664 29.042 29.700 0.010 0.000 0.944 93 E HN 0.212 nan 8.360 nan 0.000 0.492 94 G N 1.353 110.171 108.800 0.030 0.000 2.176 94 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 94 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 94 G C 0.055 174.968 174.900 0.022 0.000 0.979 94 G CA -0.013 45.105 45.100 0.028 0.000 0.641 94 G HN 0.193 nan 8.290 nan 0.000 0.530 95 E N 0.526 120.740 120.200 0.023 0.000 2.343 95 E HA 0.443 4.794 4.350 0.000 0.000 0.269 95 E C 0.749 177.375 176.600 0.043 0.000 1.047 95 E CA -0.379 56.027 56.400 0.011 0.000 0.874 95 E CB 0.608 30.313 29.700 0.008 0.000 1.033 95 E HN 0.177 nan 8.360 nan 0.000 0.409 96 M N 2.208 121.813 119.600 0.008 0.000 2.146 96 M HA 0.218 4.698 4.480 0.000 0.000 0.357 96 M C 0.027 176.455 176.300 0.214 0.000 1.261 96 M CA -0.314 55.041 55.300 0.092 0.000 1.106 96 M CB 0.051 32.556 32.600 -0.159 0.000 1.612 96 M HN -0.028 nan 8.290 nan 0.000 0.470 97 K N 4.773 125.354 120.400 0.301 0.000 2.292 97 K HA 0.568 4.888 4.320 0.000 0.000 0.257 97 K C -2.518 174.150 176.600 0.113 0.000 0.940 97 K CA -1.885 54.517 56.287 0.191 0.000 0.811 97 K CB 1.647 34.192 32.500 0.075 0.000 1.120 97 K HN 0.316 nan 8.250 nan 0.000 0.428 98 P HA 0.030 nan 4.420 nan 0.000 0.268 98 P C 0.164 177.323 177.300 -0.236 0.000 1.204 98 P CA -0.036 62.737 63.100 -0.544 0.000 0.768 98 P CB 0.687 32.149 31.700 -0.398 0.000 0.842 99 G N 2.759 111.449 108.800 -0.183 0.000 2.535 99 G HA2 0.205 4.165 3.960 0.000 0.000 0.303 99 G HA3 0.205 4.165 3.960 0.000 0.000 0.303 99 G C 0.882 175.766 174.900 -0.027 0.000 1.237 99 G CA -0.701 44.437 45.100 0.064 0.000 0.986 99 G HN 0.337 nan 8.290 nan 0.000 0.494 100 R N -0.655 119.867 120.500 0.036 0.000 2.148 100 R HA 0.014 4.354 4.340 0.000 0.000 0.223 100 R C 0.463 176.765 176.300 0.004 0.000 1.088 100 R CA 0.652 56.755 56.100 0.005 0.000 0.985 100 R CB 0.015 30.330 30.300 0.025 0.000 0.880 100 R HN 0.286 nan 8.270 nan 0.000 0.451 101 K N 1.270 121.683 120.400 0.022 0.000 2.150 101 K HA 0.246 4.566 4.320 0.000 0.000 0.261 101 K C -0.187 176.418 176.600 0.009 0.000 1.127 101 K CA -0.300 55.998 56.287 0.019 0.000 0.989 101 K CB 1.302 33.819 32.500 0.029 0.000 1.475 101 K HN 0.152 nan 8.250 nan 0.000 0.391 102 G N 1.588 110.389 108.800 0.001 0.000 2.550 102 G HA2 0.578 4.538 3.960 0.000 0.000 0.293 102 G HA3 0.578 4.538 3.960 0.000 0.000 0.293 102 G C -1.911 172.992 174.900 0.005 0.000 1.402 102 G CA -0.640 44.464 45.100 0.007 0.000 0.784 102 G HN 0.405 nan 8.290 nan 0.000 0.482 103 I N -0.096 120.483 120.570 0.016 0.000 2.692 103 I HA 0.578 4.748 4.170 0.000 0.000 0.293 103 I C -0.809 175.314 176.117 0.009 0.000 1.200 103 I CA -0.646 60.663 61.300 0.014 0.000 1.036 103 I CB 2.195 40.214 38.000 0.032 0.000 1.258 103 I HN 0.404 nan 8.210 nan 0.000 0.421 104 S N 7.593 123.287 115.700 -0.010 0.000 2.422 104 S HA 0.578 5.048 4.470 0.000 0.000 0.298 104 S C -0.448 174.157 174.600 0.008 0.000 1.118 104 S CA -0.535 57.650 58.200 -0.025 0.000 1.083 104 S CB 0.590 63.744 63.200 -0.077 0.000 0.971 104 S HN 0.357 nan 8.310 nan 0.000 0.478 105 L N 3.867 125.107 121.223 0.028 0.000 2.322 105 L HA 0.503 4.843 4.340 0.000 0.000 0.279 105 L C 0.428 177.337 176.870 0.065 0.000 1.036 105 L CA -1.089 53.794 54.840 0.072 0.000 0.807 105 L CB 0.988 43.135 42.059 0.147 0.000 1.226 105 L HN 0.574 nan 8.230 nan 0.000 0.433 106 N N 2.203 120.953 118.700 0.083 0.000 2.413 106 N HA 0.320 5.060 4.740 0.000 0.000 0.266 106 N C -2.344 173.242 175.510 0.126 0.000 1.238 106 N CA -1.869 51.231 53.050 0.084 0.000 0.972 106 N CB 0.038 38.570 38.487 0.075 0.000 1.210 106 N HN 0.150 nan 8.380 nan 0.000 0.547 107 P HA -0.128 nan 4.420 nan 0.000 0.218 107 P C 0.997 178.409 177.300 0.186 0.000 1.149 107 P CA 1.307 64.512 63.100 0.175 0.000 0.817 107 P CB 0.181 31.954 31.700 0.122 0.000 0.785 108 E N -0.188 120.084 120.200 0.120 0.000 2.072 108 E HA -0.228 4.122 4.350 0.000 0.000 0.191 108 E C 1.958 178.611 176.600 0.088 0.000 0.985 108 E CA 1.088 57.540 56.400 0.086 0.000 0.801 108 E CB -0.214 29.522 29.700 0.060 0.000 0.750 108 E HN 0.240 nan 8.360 nan 0.000 0.452 109 Q N -0.145 119.722 119.800 0.111 0.000 2.119 109 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 109 Q C 1.882 177.971 176.000 0.150 0.000 0.972 109 Q CA 1.431 57.298 55.803 0.106 0.000 0.847 109 Q CB -0.377 28.426 28.738 0.108 0.000 0.903 109 Q HN 0.529 nan 8.270 nan 0.000 0.433 110 W N 0.681 121.985 121.300 0.006 0.000 2.358 110 W HA -0.217 4.443 4.660 0.000 0.000 0.303 110 W C 2.202 178.719 176.519 -0.004 0.000 1.208 110 W CA 1.550 58.896 57.345 0.001 0.000 1.274 110 W CB -0.217 29.244 29.460 0.002 0.000 1.138 110 W HN 0.175 nan 8.180 nan 0.000 0.515 111 S N 0.692 116.353 115.700 -0.066 0.000 2.399 111 S HA -0.258 4.212 4.470 0.000 0.000 0.231 111 S C 1.759 176.249 174.600 -0.183 0.000 1.022 111 S CA 1.803 59.887 58.200 -0.193 0.000 0.983 111 S CB -0.379 62.796 63.200 -0.041 0.000 0.803 111 S HN 0.519 nan 8.310 nan 0.000 0.480 112 Q N -0.159 119.581 119.800 -0.100 0.000 2.172 112 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 112 Q C 2.154 178.081 176.000 -0.121 0.000 0.964 112 Q CA 1.080 56.832 55.803 -0.086 0.000 0.855 112 Q CB -0.290 28.428 28.738 -0.033 0.000 0.918 112 Q HN 0.497 nan 8.270 nan 0.000 0.444 113 L N 1.464 122.597 121.223 -0.150 0.000 2.046 113 L HA -0.177 4.163 4.340 0.000 0.000 0.208 113 L C 1.852 178.547 176.870 -0.292 0.000 1.077 113 L CA 1.849 56.581 54.840 -0.180 0.000 0.747 113 L CB -0.187 41.790 42.059 -0.136 0.000 0.896 113 L HN -0.022 nan 8.230 nan 0.000 0.432 114 K N -0.500 119.620 120.400 -0.467 0.000 2.097 114 K HA -0.150 4.170 4.320 0.000 0.000 0.205 114 K C 1.919 178.371 176.600 -0.247 0.000 1.050 114 K CA 1.598 57.620 56.287 -0.442 0.000 0.938 114 K CB -0.142 32.018 32.500 -0.566 0.000 0.718 114 K HN 0.477 nan 8.250 nan 0.000 0.442 115 E N 0.718 120.800 120.200 -0.197 0.000 2.204 115 E HA -0.149 4.201 4.350 0.000 0.000 0.195 115 E C 1.474 178.014 176.600 -0.100 0.000 0.990 115 E CA 0.754 57.079 56.400 -0.124 0.000 0.821 115 E CB 0.183 29.826 29.700 -0.096 0.000 0.750 115 E HN 0.302 nan 8.360 nan 0.000 0.477 116 Q N -0.164 119.573 119.800 -0.105 0.000 2.280 116 Q HA 0.118 4.458 4.340 0.000 0.000 0.201 116 Q C 1.837 177.793 176.000 -0.074 0.000 0.890 116 Q CA 0.052 55.809 55.803 -0.076 0.000 0.947 116 Q CB 0.476 29.177 28.738 -0.061 0.000 1.081 116 Q HN 0.393 nan 8.270 nan 0.000 0.502 117 I N 0.523 121.036 120.570 -0.095 0.000 2.163 117 I HA -0.297 3.873 4.170 0.000 0.000 0.243 117 I C 2.504 178.588 176.117 -0.055 0.000 1.085 117 I CA 1.136 62.389 61.300 -0.080 0.000 1.347 117 I CB -0.199 37.741 38.000 -0.099 0.000 1.044 117 I HN 0.154 nan 8.210 nan 0.000 0.408 118 S N 0.467 116.135 115.700 -0.053 0.000 2.359 118 S HA -0.234 4.237 4.470 0.000 0.000 0.224 118 S C 1.688 176.268 174.600 -0.032 0.000 1.035 118 S CA 1.911 60.087 58.200 -0.039 0.000 1.018 118 S CB -0.281 62.896 63.200 -0.037 0.000 0.876 118 S HN 0.384 nan 8.310 nan 0.000 0.448 119 D N 0.929 121.309 120.400 -0.034 0.000 2.144 119 D HA -0.020 4.620 4.640 0.000 0.000 0.199 119 D C 1.856 178.142 176.300 -0.024 0.000 0.984 119 D CA 0.930 54.913 54.000 -0.027 0.000 0.834 119 D CB -0.345 40.438 40.800 -0.028 0.000 0.955 119 D HN 0.454 nan 8.370 nan 0.000 0.465 120 I N 1.058 121.612 120.570 -0.028 0.000 2.252 120 I HA -0.224 3.946 4.170 0.000 0.000 0.245 120 I C 1.860 177.966 176.117 -0.019 0.000 1.102 120 I CA 0.978 62.265 61.300 -0.022 0.000 1.385 120 I CB -0.090 37.895 38.000 -0.026 0.000 1.064 120 I HN -0.145 nan 8.210 nan 0.000 0.414 121 D N 0.880 121.267 120.400 -0.022 0.000 2.149 121 D HA -0.190 4.450 4.640 0.000 0.000 0.198 121 D C 1.763 178.054 176.300 -0.015 0.000 0.990 121 D CA 1.285 55.274 54.000 -0.018 0.000 0.839 121 D CB -0.348 40.439 40.800 -0.021 0.000 0.948 121 D HN 0.296 nan 8.370 nan 0.000 0.460 122 D N 0.202 120.592 120.400 -0.016 0.000 2.144 122 D HA -0.073 4.567 4.640 0.000 0.000 0.199 122 D C 1.995 178.288 176.300 -0.012 0.000 0.984 122 D CA 1.141 55.133 54.000 -0.014 0.000 0.834 122 D CB -0.210 40.581 40.800 -0.015 0.000 0.955 122 D HN 0.141 nan 8.370 nan 0.000 0.465 123 A N 0.497 123.310 122.820 -0.012 0.000 1.930 123 A HA -0.099 4.221 4.320 0.000 0.000 0.217 123 A C 2.517 180.096 177.584 -0.008 0.000 1.175 123 A CA 0.949 52.980 52.037 -0.009 0.000 0.627 123 A CB -0.658 18.337 19.000 -0.009 0.000 0.815 123 A HN 0.126 nan 8.150 nan 0.000 0.443 124 V N -0.053 119.856 119.914 -0.008 0.000 2.287 124 V HA -0.288 3.832 4.120 0.000 0.000 0.248 124 V C 2.627 178.716 176.094 -0.007 0.000 1.053 124 V CA 2.383 64.679 62.300 -0.007 0.000 1.027 124 V CB -0.777 31.041 31.823 -0.007 0.000 0.646 124 V HN 0.583 nan 8.190 nan 0.000 0.447 125 R N -0.086 120.409 120.500 -0.008 0.000 2.105 125 R HA -0.166 4.174 4.340 0.000 0.000 0.239 125 R C 2.283 178.579 176.300 -0.007 0.000 1.135 125 R CA 1.497 57.593 56.100 -0.007 0.000 0.967 125 R CB -0.138 30.157 30.300 -0.008 0.000 0.861 125 R HN 0.501 nan 8.270 nan 0.000 0.442 126 K N -0.208 120.188 120.400 -0.007 0.000 2.439 126 K HA 0.014 4.334 4.320 0.000 0.000 0.197 126 K C 0.591 177.188 176.600 -0.005 0.000 1.041 126 K CA 0.296 56.579 56.287 -0.006 0.000 0.970 126 K CB 0.120 32.617 32.500 -0.006 0.000 0.773 126 K HN 0.119 nan 8.250 nan 0.000 0.479 127 L N 0.000 121.220 121.223 -0.005 0.000 2.949 127 L HA 0.000 4.340 4.340 0.000 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 127 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502