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 1vc1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNNLKLDIVE QDDKAIVRVQ GDIDAYNSSE LKEQLRNFIS TTSKKKIVLD DATA SEQUENCE LSSVSYMDSA GLGTLVVILK DAKINGKEFI LSSLKESISR ILKLTHLDKI DATA SEQUENCE FKITDTVEEA 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 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.441 55.300 0.236 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 N N 1.893 120.665 118.700 0.119 0.000 2.616 2 N HA 0.284 5.024 4.740 -0.000 0.000 0.278 2 N C 0.214 175.749 175.510 0.043 0.000 1.309 2 N CA -0.380 52.693 53.050 0.038 0.000 0.806 2 N CB -0.517 37.947 38.487 -0.039 0.000 1.157 2 N HN 0.676 nan 8.380 nan 0.000 0.401 3 N N 0.819 119.533 118.700 0.023 0.000 2.237 3 N HA 0.162 4.902 4.740 -0.000 0.000 0.222 3 N C -0.110 175.424 175.510 0.040 0.000 1.311 3 N CA -0.137 52.928 53.050 0.024 0.000 0.880 3 N CB 0.447 38.940 38.487 0.010 0.000 1.106 3 N HN 0.486 nan 8.380 nan 0.000 0.435 4 L N -1.420 119.819 121.223 0.027 0.000 5.594 4 L HA 0.002 4.342 4.340 -0.000 0.000 0.236 4 L C -1.560 175.318 176.870 0.013 0.000 1.223 4 L CA -0.056 54.800 54.840 0.026 0.000 0.882 4 L CB -0.533 41.548 42.059 0.037 0.000 1.514 4 L HN 1.064 nan 8.230 nan 0.000 0.342 5 K N 5.708 126.110 120.400 0.003 0.000 2.323 5 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 5 K C -1.357 175.232 176.600 -0.017 0.000 0.947 5 K CA -0.764 55.520 56.287 -0.006 0.000 0.819 5 K CB 1.422 33.917 32.500 -0.008 0.000 1.109 5 K HN 0.628 nan 8.250 nan 0.000 0.429 6 L N 3.602 124.810 121.223 -0.026 0.000 2.287 6 L HA 0.266 4.605 4.340 -0.000 0.000 0.287 6 L C -0.565 176.265 176.870 -0.066 0.000 1.022 6 L CA -0.804 54.006 54.840 -0.051 0.000 0.814 6 L CB 1.477 43.499 42.059 -0.061 0.000 1.217 6 L HN 0.634 nan 8.230 nan 0.000 0.420 7 D N 4.781 125.137 120.400 -0.074 0.000 2.473 7 D HA 0.375 5.014 4.640 -0.000 0.000 0.226 7 D C -0.442 175.793 176.300 -0.108 0.000 1.089 7 D CA -0.203 53.753 54.000 -0.073 0.000 0.883 7 D CB 0.695 41.464 40.800 -0.052 0.000 1.029 7 D HN 0.248 nan 8.370 nan 0.000 0.517 8 I N 3.425 123.911 120.570 -0.140 0.000 2.315 8 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 8 I C -0.340 175.712 176.117 -0.109 0.000 1.006 8 I CA -0.910 60.266 61.300 -0.206 0.000 1.265 8 I CB 1.654 39.420 38.000 -0.391 0.000 1.387 8 I HN 0.039 nan 8.210 nan 0.000 0.475 9 V N 6.415 126.281 119.914 -0.081 0.000 2.483 9 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 9 V C -0.379 175.724 176.094 0.015 0.000 1.027 9 V CA -0.666 61.621 62.300 -0.022 0.000 0.855 9 V CB 1.897 33.706 31.823 -0.022 0.000 0.995 9 V HN 0.699 nan 8.190 nan 0.000 0.424 10 E N 5.100 125.333 120.200 0.056 0.000 2.151 10 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 10 E C -0.640 175.993 176.600 0.054 0.000 0.936 10 E CA -0.547 55.905 56.400 0.086 0.000 0.777 10 E CB 1.824 31.609 29.700 0.141 0.000 1.108 10 E HN 0.778 nan 8.360 nan 0.000 0.401 11 Q N 2.906 122.733 119.800 0.045 0.000 2.534 11 Q HA 0.300 4.640 4.340 -0.000 0.000 0.290 11 Q C -0.870 175.147 176.000 0.028 0.000 0.991 11 Q CA -0.776 55.045 55.803 0.030 0.000 0.783 11 Q CB 1.664 30.413 28.738 0.019 0.000 1.470 11 Q HN 0.337 nan 8.270 nan 0.000 0.406 12 D N 1.077 121.491 120.400 0.022 0.000 3.845 12 D HA -0.233 4.407 4.640 -0.000 0.000 0.144 12 D C 0.086 176.400 176.300 0.024 0.000 0.889 12 D CA 2.137 56.148 54.000 0.019 0.000 1.096 12 D CB -0.979 39.831 40.800 0.016 0.000 0.515 12 D HN 0.957 nan 8.370 nan 0.000 0.525 13 D N 1.045 121.460 120.400 0.024 0.000 2.431 13 D HA 0.148 4.787 4.640 -0.000 0.000 0.213 13 D C 0.069 176.392 176.300 0.039 0.000 1.130 13 D CA 0.171 54.188 54.000 0.028 0.000 0.834 13 D CB 0.257 41.071 40.800 0.023 0.000 0.985 13 D HN 0.236 nan 8.370 nan 0.000 0.504 14 K N 0.371 120.797 120.400 0.042 0.000 2.207 14 K HA 0.704 5.024 4.320 -0.000 0.000 0.255 14 K C -0.903 175.748 176.600 0.084 0.000 0.941 14 K CA -0.911 55.408 56.287 0.054 0.000 0.825 14 K CB 2.463 34.981 32.500 0.030 0.000 1.119 14 K HN -0.000 nan 8.250 nan 0.000 0.430 15 A N 4.043 126.939 122.820 0.126 0.000 2.316 15 A HA 0.406 4.726 4.320 -0.000 0.000 0.324 15 A C -0.400 177.233 177.584 0.082 0.000 1.375 15 A CA -0.659 51.502 52.037 0.206 0.000 0.882 15 A CB -0.190 19.094 19.000 0.473 0.000 1.152 15 A HN 0.705 nan 8.150 nan 0.000 0.512 16 I N 3.070 123.644 120.570 0.005 0.000 2.312 16 I HA 0.203 4.372 4.170 -0.000 0.000 0.291 16 I C -0.498 175.547 176.117 -0.120 0.000 1.031 16 I CA -0.386 60.883 61.300 -0.051 0.000 1.293 16 I CB 1.511 39.488 38.000 -0.039 0.000 1.403 16 I HN 0.268 nan 8.210 nan 0.000 0.484 17 V N 7.485 127.318 119.914 -0.134 0.000 2.294 17 V HA 0.314 4.433 4.120 -0.000 0.000 0.272 17 V C 0.321 176.349 176.094 -0.110 0.000 1.027 17 V CA -0.687 61.514 62.300 -0.166 0.000 0.823 17 V CB 0.743 32.468 31.823 -0.164 0.000 1.030 17 V HN 0.643 nan 8.190 nan 0.000 0.457 18 R N 3.323 123.764 120.500 -0.097 0.000 2.248 18 R HA 0.476 4.816 4.340 -0.000 0.000 0.328 18 R C -0.690 175.574 176.300 -0.060 0.000 1.067 18 R CA -0.252 55.806 56.100 -0.070 0.000 0.924 18 R CB 1.268 31.533 30.300 -0.058 0.000 1.013 18 R HN 0.532 nan 8.270 nan 0.000 0.454 19 V N 4.232 124.117 119.914 -0.049 0.000 2.350 19 V HA 0.154 4.274 4.120 -0.000 0.000 0.276 19 V C 0.064 176.145 176.094 -0.022 0.000 1.028 19 V CA -0.449 61.831 62.300 -0.033 0.000 0.860 19 V CB 1.194 33.001 31.823 -0.026 0.000 0.990 19 V HN 0.686 nan 8.190 nan 0.000 0.453 20 Q N 3.436 123.227 119.800 -0.016 0.000 2.271 20 Q HA 0.647 4.986 4.340 -0.000 0.000 0.258 20 Q C 0.176 176.178 176.000 0.003 0.000 0.936 20 Q CA 0.460 56.258 55.803 -0.008 0.000 0.909 20 Q CB 1.693 30.425 28.738 -0.011 0.000 1.253 20 Q HN 1.093 nan 8.270 nan 0.000 0.440 21 G N 2.904 111.710 108.800 0.010 0.000 2.434 21 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.671 21 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.671 21 G C -1.480 173.446 174.900 0.044 0.000 1.280 21 G CA -0.710 44.405 45.100 0.025 0.000 0.975 21 G HN 0.645 nan 8.290 nan 0.000 0.510 22 D N -0.618 119.827 120.400 0.076 0.000 2.387 22 D HA 0.629 5.269 4.640 -0.000 0.000 0.255 22 D C 0.280 176.644 176.300 0.107 0.000 1.081 22 D CA -0.126 53.947 54.000 0.121 0.000 0.994 22 D CB 1.583 42.523 40.800 0.234 0.000 1.127 22 D HN 0.447 nan 8.370 nan 0.000 0.513 23 I N 1.713 122.334 120.570 0.085 0.000 2.371 23 I HA 0.177 4.347 4.170 -0.000 0.000 0.282 23 I C -0.400 175.751 176.117 0.058 0.000 1.031 23 I CA -0.456 60.877 61.300 0.054 0.000 1.180 23 I CB 0.720 38.726 38.000 0.010 0.000 1.336 23 I HN 0.281 nan 8.210 nan 0.000 0.467 24 D N 4.489 124.957 120.400 0.113 0.000 2.867 24 D HA 0.415 5.055 4.640 -0.000 0.000 0.308 24 D C 0.832 177.183 176.300 0.086 0.000 1.202 24 D CA -0.570 53.508 54.000 0.130 0.000 1.035 24 D CB 0.818 41.815 40.800 0.328 0.000 1.427 24 D HN 0.193 nan 8.370 nan 0.000 0.570 25 A N -1.153 121.689 122.820 0.038 0.000 2.076 25 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 25 A C 1.643 179.086 177.584 -0.235 0.000 1.160 25 A CA 1.202 53.158 52.037 -0.135 0.000 0.653 25 A CB -1.207 17.643 19.000 -0.251 0.000 0.801 25 A HN 0.540 nan 8.150 nan 0.000 0.455 26 Y N 0.217 120.548 120.300 0.051 0.000 2.516 26 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 26 Y C 1.587 177.505 175.900 0.031 0.000 1.131 26 Y CA 1.159 59.281 58.100 0.037 0.000 1.281 26 Y CB 0.025 38.505 38.460 0.034 0.000 1.013 26 Y HN 0.667 nan 8.280 nan 0.000 0.554 27 N N -2.586 116.196 118.700 0.137 0.000 2.167 27 N HA 0.006 4.746 4.740 -0.000 0.000 0.234 27 N C 0.862 176.405 175.510 0.055 0.000 1.312 27 N CA 0.563 53.668 53.050 0.091 0.000 0.861 27 N CB -0.749 37.795 38.487 0.095 0.000 1.217 27 N HN 0.027 nan 8.380 nan 0.000 0.504 28 S N -0.462 115.261 115.700 0.038 0.000 2.383 28 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 28 S C 1.714 176.325 174.600 0.018 0.000 1.026 28 S CA 1.138 59.353 58.200 0.025 0.000 0.981 28 S CB -0.659 62.548 63.200 0.011 0.000 0.818 28 S HN 0.193 nan 8.310 nan 0.000 0.472 29 S N 1.604 117.310 115.700 0.010 0.000 2.383 29 S HA -0.036 4.433 4.470 -0.000 0.000 0.227 29 S C 1.904 176.516 174.600 0.019 0.000 1.026 29 S CA 1.367 59.572 58.200 0.009 0.000 0.981 29 S CB -0.417 62.784 63.200 0.001 0.000 0.818 29 S HN 0.666 nan 8.310 nan 0.000 0.472 30 E N 1.236 121.452 120.200 0.026 0.000 2.072 30 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 30 E C 1.908 178.528 176.600 0.033 0.000 0.985 30 E CA 0.556 56.974 56.400 0.030 0.000 0.801 30 E CB -0.330 29.392 29.700 0.035 0.000 0.750 30 E HN 0.337 nan 8.360 nan 0.000 0.452 31 L N 1.060 122.304 121.223 0.035 0.000 2.046 31 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 31 L C 2.169 179.065 176.870 0.043 0.000 1.077 31 L CA 2.016 56.880 54.840 0.039 0.000 0.747 31 L CB -0.494 41.590 42.059 0.041 0.000 0.896 31 L HN 0.048 nan 8.230 nan 0.000 0.432 32 K N -0.841 119.579 120.400 0.033 0.000 2.026 32 K HA -0.203 4.116 4.320 -0.000 0.000 0.208 32 K C 2.157 178.776 176.600 0.032 0.000 1.048 32 K CA 1.564 57.867 56.287 0.026 0.000 0.929 32 K CB -0.199 32.309 32.500 0.013 0.000 0.713 32 K HN 0.385 nan 8.250 nan 0.000 0.439 33 E N 0.411 120.630 120.200 0.031 0.000 2.208 33 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 33 E C 1.939 178.571 176.600 0.053 0.000 0.988 33 E CA 0.897 57.318 56.400 0.035 0.000 0.828 33 E CB 0.242 29.959 29.700 0.028 0.000 0.763 33 E HN 0.447 nan 8.360 nan 0.000 0.478 34 Q N -0.148 119.686 119.800 0.057 0.000 2.083 34 Q HA -0.127 4.212 4.340 -0.000 0.000 0.198 34 Q C 2.207 178.281 176.000 0.123 0.000 0.969 34 Q CA 0.748 56.596 55.803 0.075 0.000 0.838 34 Q CB 0.032 28.799 28.738 0.049 0.000 0.900 34 Q HN 0.162 nan 8.270 nan 0.000 0.436 35 L N 0.935 122.227 121.223 0.114 0.000 2.056 35 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 35 L C 2.448 179.413 176.870 0.158 0.000 1.078 35 L CA 1.632 56.573 54.840 0.168 0.000 0.749 35 L CB -0.845 41.297 42.059 0.138 0.000 0.901 35 L HN 0.185 nan 8.230 nan 0.000 0.433 36 R N 0.223 120.776 120.500 0.088 0.000 2.103 36 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 36 R C 2.053 178.392 176.300 0.065 0.000 1.132 36 R CA 2.443 58.576 56.100 0.054 0.000 0.925 36 R CB -0.559 29.760 30.300 0.031 0.000 0.842 36 R HN 0.466 nan 8.270 nan 0.000 0.430 37 N N -0.516 118.231 118.700 0.078 0.000 2.061 37 N HA -0.215 4.524 4.740 -0.000 0.000 0.193 37 N C 1.716 177.278 175.510 0.086 0.000 1.030 37 N CA 1.608 54.701 53.050 0.072 0.000 0.856 37 N CB -0.325 38.209 38.487 0.080 0.000 1.023 37 N HN 0.166 nan 8.380 nan 0.000 0.424 38 F N 1.861 121.826 119.950 0.025 0.000 2.095 38 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 38 F C 1.941 177.761 175.800 0.033 0.000 1.104 38 F CA 1.222 59.240 58.000 0.030 0.000 1.232 38 F CB -0.315 38.709 39.000 0.040 0.000 0.987 38 F HN -0.002 nan 8.300 nan 0.000 0.475 39 I N 0.033 120.596 120.570 -0.013 0.000 2.264 39 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 39 I C 2.518 178.551 176.117 -0.142 0.000 1.111 39 I CA 1.652 62.905 61.300 -0.079 0.000 1.382 39 I CB -0.692 37.331 38.000 0.039 0.000 1.060 39 I HN 0.307 nan 8.210 nan 0.000 0.418 40 S N -0.883 114.758 115.700 -0.099 0.000 2.453 40 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 40 S C 1.533 176.063 174.600 -0.117 0.000 1.005 40 S CA 1.030 59.180 58.200 -0.083 0.000 0.949 40 S CB -0.554 62.621 63.200 -0.042 0.000 0.774 40 S HN 0.549 nan 8.310 nan 0.000 0.510 41 T N -1.167 113.274 114.554 -0.188 0.000 3.355 41 T HA 0.414 4.764 4.350 -0.000 0.000 0.276 41 T C -0.197 174.328 174.700 -0.292 0.000 1.003 41 T CA -0.387 61.604 62.100 -0.183 0.000 0.943 41 T CB 0.396 69.197 68.868 -0.111 0.000 1.158 41 T HN 0.182 nan 8.240 nan 0.000 0.513 42 T N 0.228 114.562 114.554 -0.366 0.000 2.893 42 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 42 T C 1.103 175.691 174.700 -0.186 0.000 1.028 42 T CA 0.028 61.901 62.100 -0.379 0.000 0.995 42 T CB 1.878 70.310 68.868 -0.727 0.000 1.051 42 T HN 0.268 nan 8.240 nan 0.000 0.470 43 S N 2.400 118.037 115.700 -0.106 0.000 2.503 43 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 43 S C 0.634 175.217 174.600 -0.028 0.000 0.999 43 S CA -0.225 57.943 58.200 -0.054 0.000 0.914 43 S CB -0.044 63.138 63.200 -0.030 0.000 0.782 43 S HN 0.530 nan 8.310 nan 0.000 0.520 44 K N 1.730 122.120 120.400 -0.017 0.000 2.414 44 K HA 0.224 4.543 4.320 -0.000 0.000 0.272 44 K C 0.457 177.072 176.600 0.025 0.000 0.993 44 K CA -0.055 56.246 56.287 0.022 0.000 0.964 44 K CB 0.604 33.144 32.500 0.067 0.000 0.925 44 K HN 0.005 nan 8.250 nan 0.000 0.487 45 K N 1.542 121.962 120.400 0.033 0.000 2.314 45 K HA 0.066 4.385 4.320 -0.000 0.000 0.198 45 K C 0.037 176.674 176.600 0.061 0.000 1.045 45 K CA 1.053 57.362 56.287 0.038 0.000 0.988 45 K CB 0.347 32.864 32.500 0.029 0.000 0.783 45 K HN 0.372 nan 8.250 nan 0.000 0.484 46 K N 0.774 121.214 120.400 0.067 0.000 2.182 46 K HA 0.341 4.661 4.320 -0.000 0.000 0.262 46 K C -0.681 175.983 176.600 0.107 0.000 0.957 46 K CA -0.625 55.709 56.287 0.077 0.000 0.842 46 K CB 1.824 34.352 32.500 0.047 0.000 1.099 46 K HN -0.170 nan 8.250 nan 0.000 0.438 47 I N 3.670 124.320 120.570 0.133 0.000 2.382 47 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 47 I C -0.417 175.680 176.117 -0.033 0.000 1.007 47 I CA -0.819 60.579 61.300 0.164 0.000 1.142 47 I CB 1.302 39.517 38.000 0.358 0.000 1.289 47 I HN 0.267 nan 8.210 nan 0.000 0.453 48 V N 7.221 127.096 119.914 -0.064 0.000 2.347 48 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 48 V C 0.005 175.991 176.094 -0.181 0.000 1.021 48 V CA -0.696 61.505 62.300 -0.164 0.000 0.847 48 V CB 1.924 33.691 31.823 -0.092 0.000 0.990 48 V HN 0.363 nan 8.190 nan 0.000 0.444 49 L N 4.652 125.701 121.223 -0.290 0.000 2.278 49 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 49 L C 0.243 177.016 176.870 -0.161 0.000 1.072 49 L CA 0.245 54.964 54.840 -0.201 0.000 0.819 49 L CB 0.877 42.800 42.059 -0.225 0.000 1.176 49 L HN 0.612 nan 8.230 nan 0.000 0.435 50 D N 4.346 124.679 120.400 -0.112 0.000 2.380 50 D HA 0.137 4.777 4.640 -0.000 0.000 0.230 50 D C 0.413 176.667 176.300 -0.077 0.000 1.154 50 D CA -0.073 53.874 54.000 -0.088 0.000 0.859 50 D CB 0.771 41.529 40.800 -0.070 0.000 1.045 50 D HN 0.443 nan 8.370 nan 0.000 0.495 51 L N 3.102 124.278 121.223 -0.079 0.000 2.685 51 L HA 0.026 4.366 4.340 -0.000 0.000 0.233 51 L C 2.099 178.941 176.870 -0.048 0.000 1.173 51 L CA -0.094 54.706 54.840 -0.066 0.000 0.961 51 L CB -0.208 41.800 42.059 -0.085 0.000 1.217 51 L HN 0.355 nan 8.230 nan 0.000 0.478 52 S N -1.693 113.981 115.700 -0.044 0.000 2.440 52 S HA -0.151 4.318 4.470 -0.000 0.000 0.238 52 S C 1.645 176.231 174.600 -0.024 0.000 1.010 52 S CA 1.391 59.571 58.200 -0.033 0.000 0.972 52 S CB -0.141 63.040 63.200 -0.031 0.000 0.774 52 S HN 0.365 nan 8.310 nan 0.000 0.501 53 S N 0.239 115.926 115.700 -0.022 0.000 2.539 53 S HA 0.362 4.831 4.470 -0.000 0.000 0.221 53 S C 0.017 174.615 174.600 -0.004 0.000 0.987 53 S CA -0.417 57.775 58.200 -0.013 0.000 0.929 53 S CB 0.558 63.750 63.200 -0.014 0.000 0.832 53 S HN 0.347 nan 8.310 nan 0.000 0.492 54 V N 2.556 122.466 119.914 -0.006 0.000 2.408 54 V HA 0.247 4.366 4.120 -0.000 0.000 0.267 54 V C 0.669 176.775 176.094 0.020 0.000 1.047 54 V CA 0.083 62.388 62.300 0.008 0.000 0.937 54 V CB 1.321 33.138 31.823 -0.009 0.000 0.999 54 V HN 0.304 nan 8.190 nan 0.000 0.472 55 S N 3.302 119.033 115.700 0.053 0.000 2.497 55 S HA 0.196 4.665 4.470 -0.000 0.000 0.218 55 S C -0.082 174.602 174.600 0.140 0.000 1.023 55 S CA 0.214 58.456 58.200 0.070 0.000 0.913 55 S CB 0.213 63.449 63.200 0.059 0.000 0.800 55 S HN 0.720 nan 8.310 nan 0.000 0.505 56 Y N 1.091 121.386 120.300 -0.008 0.000 2.524 56 Y HA 0.706 5.256 4.550 -0.001 0.000 0.347 56 Y C -1.485 174.417 175.900 0.004 0.000 1.005 56 Y CA -1.165 56.935 58.100 -0.001 0.000 1.025 56 Y CB 1.146 39.610 38.460 0.007 0.000 1.275 56 Y HN -0.058 nan 8.280 nan 0.000 0.460 57 M N 5.020 124.241 119.600 -0.632 0.000 2.433 57 M HA 0.303 4.783 4.480 -0.000 0.000 0.290 57 M C -1.706 174.096 176.300 -0.830 0.000 1.173 57 M CA -0.830 54.151 55.300 -0.532 0.000 0.905 57 M CB 2.410 34.861 32.600 -0.248 0.000 1.692 57 M HN 0.769 nan 8.290 nan 0.000 0.462 58 D N 0.080 120.179 120.400 -0.501 0.000 2.650 58 D HA 0.439 5.079 4.640 -0.000 0.000 0.255 58 D C 0.785 177.005 176.300 -0.133 0.000 1.135 58 D CA -0.473 53.343 54.000 -0.307 0.000 1.099 58 D CB 0.224 40.981 40.800 -0.071 0.000 1.273 58 D HN 0.558 nan 8.370 nan 0.000 0.628 59 S N -0.763 114.900 115.700 -0.062 0.000 2.382 59 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 59 S C 2.089 176.677 174.600 -0.020 0.000 1.027 59 S CA 1.121 59.303 58.200 -0.030 0.000 0.991 59 S CB -1.074 62.120 63.200 -0.011 0.000 0.823 59 S HN 0.671 nan 8.310 nan 0.000 0.469 60 A N 2.065 124.872 122.820 -0.020 0.000 1.908 60 A HA 0.176 4.495 4.320 -0.000 0.000 0.218 60 A C 2.412 179.991 177.584 -0.009 0.000 1.181 60 A CA 1.671 53.698 52.037 -0.016 0.000 0.627 60 A CB -1.785 17.198 19.000 -0.029 0.000 0.818 60 A HN 0.660 nan 8.150 nan 0.000 0.445 61 G N -0.203 108.585 108.800 -0.020 0.000 2.418 61 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 61 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 61 G C 1.554 176.451 174.900 -0.006 0.000 1.158 61 G CA 1.023 46.113 45.100 -0.018 0.000 0.771 61 G HN 0.439 nan 8.290 nan 0.000 0.545 62 L N 0.786 122.002 121.223 -0.010 0.000 2.046 62 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 62 L C 3.175 180.102 176.870 0.096 0.000 1.077 62 L CA 1.038 55.903 54.840 0.042 0.000 0.747 62 L CB -0.717 41.363 42.059 0.036 0.000 0.896 62 L HN 0.314 nan 8.230 nan 0.000 0.432 63 G N -0.781 108.051 108.800 0.054 0.000 2.418 63 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 63 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 63 G C 1.594 176.527 174.900 0.054 0.000 1.158 63 G CA 1.255 46.385 45.100 0.050 0.000 0.771 63 G HN 0.268 nan 8.290 nan 0.000 0.545 64 T N 1.314 115.894 114.554 0.043 0.000 2.746 64 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 64 T C 2.409 177.149 174.700 0.066 0.000 1.039 64 T CA 0.854 62.976 62.100 0.037 0.000 1.142 64 T CB -0.190 68.694 68.868 0.027 0.000 0.866 64 T HN 0.139 nan 8.240 nan 0.000 0.444 65 L N 0.589 121.883 121.223 0.117 0.000 2.093 65 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 65 L C 2.639 179.738 176.870 0.383 0.000 1.085 65 L CA 0.780 55.746 54.840 0.209 0.000 0.755 65 L CB -0.599 41.523 42.059 0.105 0.000 0.904 65 L HN 0.152 nan 8.230 nan 0.000 0.435 66 V N -0.039 120.094 119.914 0.364 0.000 2.295 66 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 66 V C 2.495 178.594 176.094 0.008 0.000 1.049 66 V CA 1.932 64.326 62.300 0.156 0.000 1.024 66 V CB -0.356 31.503 31.823 0.060 0.000 0.648 66 V HN 0.471 nan 8.190 nan 0.000 0.447 67 V N -1.846 118.071 119.914 0.004 0.000 2.548 67 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 67 V C 2.099 178.134 176.094 -0.098 0.000 1.055 67 V CA 1.661 63.934 62.300 -0.045 0.000 1.065 67 V CB -0.706 31.099 31.823 -0.029 0.000 0.681 67 V HN 0.443 nan 8.190 nan 0.000 0.462 68 I N -0.068 120.425 120.570 -0.127 0.000 2.315 68 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 68 I C 2.460 178.258 176.117 -0.531 0.000 1.117 68 I CA 1.710 62.847 61.300 -0.273 0.000 1.404 68 I CB -0.285 37.559 38.000 -0.260 0.000 1.071 68 I HN 0.415 nan 8.210 nan 0.000 0.419 69 L N 1.373 122.299 121.223 -0.496 0.000 2.042 69 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 69 L C 2.429 179.164 176.870 -0.225 0.000 1.076 69 L CA 1.972 56.544 54.840 -0.446 0.000 0.749 69 L CB -0.813 41.218 42.059 -0.046 0.000 0.893 69 L HN 0.140 nan 8.230 nan 0.000 0.432 70 K N -0.870 119.433 120.400 -0.161 0.000 2.057 70 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 70 K C 1.698 178.241 176.600 -0.095 0.000 1.050 70 K CA 1.744 57.969 56.287 -0.104 0.000 0.935 70 K CB -0.259 32.190 32.500 -0.084 0.000 0.715 70 K HN 0.369 nan 8.250 nan 0.000 0.439 71 D N 0.592 120.922 120.400 -0.115 0.000 2.178 71 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 71 D C 1.734 177.989 176.300 -0.076 0.000 0.980 71 D CA 1.205 55.154 54.000 -0.085 0.000 0.842 71 D CB -0.075 40.676 40.800 -0.082 0.000 0.948 71 D HN 0.388 nan 8.370 nan 0.000 0.472 72 A N 1.069 123.820 122.820 -0.114 0.000 1.873 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 72 A C 2.045 179.629 177.584 -0.000 0.000 1.186 72 A CA 1.168 53.179 52.037 -0.043 0.000 0.616 72 A CB -0.246 18.728 19.000 -0.042 0.000 0.823 72 A HN 0.114 nan 8.150 nan 0.000 0.442 73 K N -0.415 119.979 120.400 -0.011 0.000 2.148 73 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 73 K C 1.767 178.364 176.600 -0.006 0.000 1.050 73 K CA 1.254 57.545 56.287 0.006 0.000 0.942 73 K CB -0.345 32.156 32.500 0.000 0.000 0.724 73 K HN 0.511 nan 8.250 nan 0.000 0.446 74 I N 1.541 122.100 120.570 -0.020 0.000 2.286 74 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 74 I C 1.511 177.620 176.117 -0.013 0.000 1.115 74 I CA 1.304 62.593 61.300 -0.019 0.000 1.392 74 I CB -0.278 37.706 38.000 -0.026 0.000 1.065 74 I HN 0.240 nan 8.210 nan 0.000 0.418 75 N N 0.315 119.008 118.700 -0.012 0.000 2.461 75 N HA 0.019 4.758 4.740 -0.000 0.000 0.188 75 N C 1.004 176.512 175.510 -0.003 0.000 1.134 75 N CA 0.491 53.535 53.050 -0.010 0.000 0.878 75 N CB 0.302 38.782 38.487 -0.012 0.000 0.972 75 N HN 0.467 nan 8.380 nan 0.000 0.456 76 G N 1.098 109.901 108.800 0.004 0.000 2.147 76 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 76 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 76 G C -0.164 174.750 174.900 0.024 0.000 1.005 76 G CA 0.222 45.328 45.100 0.010 0.000 0.713 76 G HN 0.284 nan 8.290 nan 0.000 0.515 77 K N -0.298 120.126 120.400 0.039 0.000 2.221 77 K HA 0.595 4.915 4.320 -0.000 0.000 0.243 77 K C -0.206 176.455 176.600 0.101 0.000 0.968 77 K CA -0.817 55.511 56.287 0.068 0.000 0.846 77 K CB 1.926 34.475 32.500 0.082 0.000 1.141 77 K HN 0.187 nan 8.250 nan 0.000 0.434 78 E N 1.388 121.658 120.200 0.116 0.000 2.216 78 E HA 0.220 4.570 4.350 -0.000 0.000 0.279 78 E C -1.558 175.178 176.600 0.226 0.000 0.997 78 E CA -0.530 55.954 56.400 0.139 0.000 0.817 78 E CB 0.755 30.509 29.700 0.090 0.000 1.096 78 E HN 0.285 nan 8.360 nan 0.000 0.393 79 F N 5.099 125.091 119.950 0.070 0.000 2.467 79 F HA 0.522 5.049 4.527 -0.000 0.000 0.336 79 F C -1.123 174.739 175.800 0.104 0.000 1.123 79 F CA -0.601 57.455 58.000 0.093 0.000 0.964 79 F CB 0.700 39.769 39.000 0.115 0.000 1.136 79 F HN 0.320 nan 8.300 nan 0.000 0.447 80 I N 6.516 126.849 120.570 -0.395 0.000 2.582 80 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 80 I C -1.233 174.638 176.117 -0.409 0.000 1.066 80 I CA -0.744 60.399 61.300 -0.261 0.000 1.053 80 I CB 2.260 40.188 38.000 -0.121 0.000 1.241 80 I HN 0.390 nan 8.210 nan 0.000 0.421 81 L N 4.581 125.650 121.223 -0.258 0.000 2.295 81 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 81 L C -0.347 176.430 176.870 -0.154 0.000 1.035 81 L CA -0.240 54.445 54.840 -0.259 0.000 0.806 81 L CB 1.606 43.510 42.059 -0.258 0.000 1.214 81 L HN 0.576 nan 8.230 nan 0.000 0.426 82 S N -0.040 115.576 115.700 -0.140 0.000 2.570 82 S HA 0.422 4.891 4.470 -0.000 0.000 0.286 82 S C -0.189 174.364 174.600 -0.078 0.000 1.099 82 S CA -0.769 57.376 58.200 -0.092 0.000 0.913 82 S CB 1.896 65.046 63.200 -0.083 0.000 1.085 82 S HN 0.642 nan 8.310 nan 0.000 0.480 83 S N 0.633 116.299 115.700 -0.056 0.000 3.608 83 S HA -0.146 4.323 4.470 -0.000 0.000 0.382 83 S C -0.200 174.372 174.600 -0.048 0.000 0.945 83 S CA 0.078 58.250 58.200 -0.046 0.000 1.256 83 S CB -1.661 61.514 63.200 -0.042 0.000 0.913 83 S HN 0.501 nan 8.310 nan 0.000 0.518 84 L N 1.315 122.509 121.223 -0.049 0.000 2.417 84 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 84 L C 0.997 177.847 176.870 -0.034 0.000 1.158 84 L CA 0.673 55.483 54.840 -0.049 0.000 0.819 84 L CB 0.373 42.399 42.059 -0.055 0.000 1.112 84 L HN 0.259 nan 8.230 nan 0.000 0.458 85 K N 1.857 122.240 120.400 -0.029 0.000 2.098 85 K HA 0.184 4.504 4.320 -0.000 0.000 0.257 85 K C 0.743 177.333 176.600 -0.017 0.000 0.999 85 K CA -0.798 55.478 56.287 -0.018 0.000 0.924 85 K CB 0.833 33.327 32.500 -0.010 0.000 1.028 85 K HN 0.394 nan 8.250 nan 0.000 0.466 86 E N 0.795 120.988 120.200 -0.011 0.000 2.160 86 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 86 E C 1.869 178.463 176.600 -0.009 0.000 0.991 86 E CA 1.720 58.114 56.400 -0.010 0.000 0.810 86 E CB -0.252 29.444 29.700 -0.006 0.000 0.742 86 E HN 0.685 nan 8.360 nan 0.000 0.466 87 S N 0.648 116.346 115.700 -0.003 0.000 2.382 87 S HA -0.109 4.360 4.470 -0.000 0.000 0.228 87 S C 1.963 176.555 174.600 -0.013 0.000 1.027 87 S CA 0.810 59.012 58.200 0.003 0.000 0.991 87 S CB -0.146 63.069 63.200 0.025 0.000 0.823 87 S HN 0.096 nan 8.310 nan 0.000 0.469 88 I N 1.861 122.417 120.570 -0.023 0.000 2.480 88 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 88 I C 2.811 178.900 176.117 -0.048 0.000 1.124 88 I CA 0.970 62.242 61.300 -0.046 0.000 1.444 88 I CB -1.648 36.317 38.000 -0.057 0.000 1.098 88 I HN 0.447 nan 8.210 nan 0.000 0.428 89 S N 1.160 116.839 115.700 -0.036 0.000 2.370 89 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 89 S C 2.283 176.866 174.600 -0.028 0.000 1.033 89 S CA 1.669 59.850 58.200 -0.030 0.000 1.011 89 S CB -0.167 63.019 63.200 -0.022 0.000 0.852 89 S HN 0.403 nan 8.310 nan 0.000 0.457 90 R N 0.622 121.106 120.500 -0.027 0.000 2.082 90 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 90 R C 2.296 178.572 176.300 -0.040 0.000 1.136 90 R CA 2.200 58.282 56.100 -0.029 0.000 0.935 90 R CB -0.620 29.669 30.300 -0.019 0.000 0.842 90 R HN 0.536 nan 8.270 nan 0.000 0.430 91 I N 1.085 121.630 120.570 -0.041 0.000 2.194 91 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 91 I C 2.333 178.423 176.117 -0.044 0.000 1.093 91 I CA 1.412 62.682 61.300 -0.050 0.000 1.355 91 I CB -0.429 37.531 38.000 -0.068 0.000 1.046 91 I HN 0.302 nan 8.210 nan 0.000 0.413 92 L N 0.429 121.633 121.223 -0.033 0.000 2.093 92 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 92 L C 2.601 179.461 176.870 -0.015 0.000 1.085 92 L CA 1.385 56.228 54.840 0.004 0.000 0.755 92 L CB -0.560 41.509 42.059 0.017 0.000 0.904 92 L HN 0.218 nan 8.230 nan 0.000 0.435 93 K N 0.321 120.692 120.400 -0.049 0.000 2.025 93 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 93 K C 2.125 178.582 176.600 -0.239 0.000 1.049 93 K CA 1.088 57.318 56.287 -0.096 0.000 0.933 93 K CB -0.238 32.223 32.500 -0.064 0.000 0.714 93 K HN 0.196 nan 8.250 nan 0.000 0.438 94 L N 1.025 122.140 121.223 -0.180 0.000 2.042 94 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 94 L C 2.497 179.203 176.870 -0.273 0.000 1.076 94 L CA 1.660 56.371 54.840 -0.215 0.000 0.749 94 L CB -0.811 41.187 42.059 -0.101 0.000 0.893 94 L HN 0.376 nan 8.230 nan 0.000 0.432 95 T N -5.452 109.011 114.554 -0.152 0.000 3.129 95 T HA -0.001 4.348 4.350 -0.000 0.000 0.251 95 T C 0.543 175.260 174.700 0.029 0.000 1.117 95 T CA 0.179 62.252 62.100 -0.044 0.000 1.034 95 T CB -0.330 68.549 68.868 0.019 0.000 0.968 95 T HN 0.477 nan 8.240 nan 0.000 0.526 96 H N -0.622 118.471 119.070 0.038 0.000 3.080 96 H HA -0.115 4.441 4.556 -0.000 0.000 0.254 96 H C 0.886 176.246 175.328 0.053 0.000 1.179 96 H CA 0.768 56.838 56.048 0.037 0.000 1.144 96 H CB -2.215 27.559 29.762 0.021 0.000 1.261 96 H HN 0.352 nan 8.280 nan 0.000 0.333 97 L N 0.762 122.075 121.223 0.151 0.000 2.465 97 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 97 L C 2.069 179.086 176.870 0.245 0.000 1.145 97 L CA 1.307 56.267 54.840 0.200 0.000 0.834 97 L CB -0.230 42.016 42.059 0.312 0.000 0.944 97 L HN 0.451 nan 8.230 nan 0.000 0.451 98 D N -0.137 120.372 120.400 0.182 0.000 2.378 98 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 98 D C 1.548 177.923 176.300 0.124 0.000 0.980 98 D CA 0.898 54.995 54.000 0.162 0.000 0.907 98 D CB -0.132 40.726 40.800 0.097 0.000 0.899 98 D HN 0.225 nan 8.370 nan 0.000 0.527 99 K N -0.391 120.071 120.400 0.104 0.000 2.426 99 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 99 K C 1.618 178.222 176.600 0.006 0.000 1.028 99 K CA 0.140 56.462 56.287 0.058 0.000 1.047 99 K CB 0.625 33.158 32.500 0.056 0.000 0.821 99 K HN 0.263 nan 8.250 nan 0.000 0.513 100 I N -0.786 119.765 120.570 -0.032 0.000 3.565 100 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 100 I C 0.116 176.106 176.117 -0.211 0.000 1.193 100 I CA -0.034 61.153 61.300 -0.187 0.000 1.402 100 I CB 0.516 38.290 38.000 -0.376 0.000 1.284 100 I HN -0.110 nan 8.210 nan 0.000 0.454 101 F N 2.267 122.256 119.950 0.064 0.000 2.410 101 F HA 0.251 4.777 4.527 -0.000 0.000 0.348 101 F C 0.729 176.559 175.800 0.050 0.000 1.106 101 F CA -0.374 57.673 58.000 0.078 0.000 1.163 101 F CB 0.689 39.735 39.000 0.076 0.000 1.129 101 F HN -0.184 nan 8.300 nan 0.000 0.516 102 K N 4.646 125.195 120.400 0.248 0.000 2.276 102 K HA 0.530 4.850 4.320 -0.000 0.000 0.283 102 K C -1.130 175.531 176.600 0.100 0.000 1.044 102 K CA -0.133 56.233 56.287 0.131 0.000 0.944 102 K CB 0.480 33.037 32.500 0.095 0.000 1.012 102 K HN 0.655 nan 8.250 nan 0.000 0.472 103 I N 3.699 124.304 120.570 0.059 0.000 2.534 103 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 103 I C -0.190 175.926 176.117 -0.002 0.000 1.077 103 I CA -0.754 60.555 61.300 0.014 0.000 1.051 103 I CB 2.270 40.283 38.000 0.021 0.000 1.234 103 I HN 0.728 nan 8.210 nan 0.000 0.425 104 T N -0.546 113.993 114.554 -0.024 0.000 2.940 104 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 104 T C 0.389 175.074 174.700 -0.026 0.000 1.033 104 T CA -0.603 61.485 62.100 -0.020 0.000 1.033 104 T CB 2.404 71.258 68.868 -0.024 0.000 1.079 104 T HN 0.566 nan 8.240 nan 0.000 0.496 105 D N 0.959 121.348 120.400 -0.019 0.000 2.103 105 D HA -0.003 4.636 4.640 -0.000 0.000 0.199 105 D C 1.052 177.338 176.300 -0.024 0.000 0.978 105 D CA 1.642 55.630 54.000 -0.019 0.000 0.829 105 D CB -0.103 40.689 40.800 -0.013 0.000 0.981 105 D HN 0.882 nan 8.370 nan 0.000 0.464 106 T N -3.235 111.306 114.554 -0.023 0.000 2.916 106 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 106 T C 1.210 175.892 174.700 -0.030 0.000 1.064 106 T CA -0.567 61.517 62.100 -0.025 0.000 1.011 106 T CB 1.540 70.397 68.868 -0.018 0.000 1.152 106 T HN -0.205 nan 8.240 nan 0.000 0.510 107 V N 1.755 121.650 119.914 -0.033 0.000 2.453 107 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 107 V C 2.776 178.856 176.094 -0.025 0.000 1.048 107 V CA 1.886 64.164 62.300 -0.036 0.000 1.049 107 V CB -0.814 30.986 31.823 -0.038 0.000 0.672 107 V HN 0.938 nan 8.190 nan 0.000 0.457 108 E N 0.734 120.923 120.200 -0.018 0.000 2.160 108 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 108 E C 1.839 178.433 176.600 -0.010 0.000 0.991 108 E CA 1.410 57.803 56.400 -0.012 0.000 0.810 108 E CB -0.414 29.280 29.700 -0.010 0.000 0.742 108 E HN 0.721 nan 8.360 nan 0.000 0.466 109 E N 1.217 121.410 120.200 -0.012 0.000 2.208 109 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 109 E C 1.108 177.703 176.600 -0.008 0.000 0.988 109 E CA 0.504 56.898 56.400 -0.009 0.000 0.828 109 E CB 0.018 29.712 29.700 -0.010 0.000 0.763 109 E HN 0.249 nan 8.360 nan 0.000 0.478 110 A N 0.000 122.811 122.820 -0.014 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 110 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 110 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486