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 2vbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKLMIIEGE VVSGLGEGRY FLSLPPYKEI FKKILGFEPY EGTLNLKLDR DATA SEQUENCE EFDINKFKYI ETEDFEFNGK RFFGVKVLPI KILIGNKKID GAIVVPKKTY DATA SEQUENCE HSSEIIEIIA PMKLREQFNL KDGDVIKILI KGDK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 V N 2.233 122.159 119.914 0.020 0.000 2.694 2 V HA 0.379 4.549 4.120 0.083 0.000 0.306 2 V C 0.499 176.614 176.094 0.035 0.000 1.054 2 V CA 0.533 62.849 62.300 0.028 0.000 1.161 2 V CB 1.133 32.971 31.823 0.025 0.000 0.916 2 V HN 0.687 nan 8.190 nan 0.000 0.490 3 K N 4.240 124.669 120.400 0.049 0.000 2.324 3 K HA 0.796 5.166 4.320 0.083 0.000 0.253 3 K C -1.374 175.273 176.600 0.078 0.000 0.932 3 K CA -0.328 55.999 56.287 0.067 0.000 0.799 3 K CB 1.809 34.360 32.500 0.085 0.000 1.154 3 K HN 0.493 nan 8.250 nan 0.000 0.425 4 L N 2.748 124.019 121.223 0.079 0.000 2.436 4 L HA 0.554 4.944 4.340 0.083 0.000 0.268 4 L C -0.993 175.934 176.870 0.095 0.000 0.974 4 L CA -0.441 54.444 54.840 0.075 0.000 0.826 4 L CB 1.972 44.059 42.059 0.047 0.000 1.291 4 L HN 0.546 nan 8.230 nan 0.000 0.406 5 M N 4.448 124.113 119.600 0.108 0.000 2.311 5 M HA 0.632 5.162 4.480 0.083 0.000 0.325 5 M C -1.512 174.817 176.300 0.049 0.000 1.061 5 M CA -0.410 54.957 55.300 0.111 0.000 0.957 5 M CB 1.591 34.309 32.600 0.197 0.000 1.646 5 M HN 0.471 nan 8.290 nan 0.000 0.434 6 I N 6.600 127.192 120.570 0.037 0.000 2.439 6 I HA 0.407 4.627 4.170 0.083 0.000 0.285 6 I C -1.154 174.964 176.117 0.000 0.000 1.021 6 I CA -0.580 60.722 61.300 0.003 0.000 1.091 6 I CB 1.562 39.561 38.000 -0.001 0.000 1.242 6 I HN 0.623 nan 8.210 nan 0.000 0.439 7 I N 4.942 125.495 120.570 -0.028 0.000 2.410 7 I HA 0.353 4.573 4.170 0.083 0.000 0.286 7 I C -0.105 175.976 176.117 -0.060 0.000 1.009 7 I CA -0.651 60.629 61.300 -0.033 0.000 1.111 7 I CB 1.429 39.401 38.000 -0.046 0.000 1.262 7 I HN 0.503 nan 8.210 nan 0.000 0.443 8 E N 4.299 124.474 120.200 -0.042 0.000 2.376 8 E HA 0.459 4.859 4.350 0.083 0.000 0.266 8 E C 0.193 176.757 176.600 -0.060 0.000 1.009 8 E CA -0.128 56.242 56.400 -0.049 0.000 0.902 8 E CB 1.196 30.877 29.700 -0.032 0.000 0.972 8 E HN 0.834 nan 8.360 nan 0.000 0.439 9 G N 2.281 111.036 108.800 -0.074 0.000 2.620 9 G HA2 0.236 4.246 3.960 0.083 0.000 0.301 9 G HA3 0.236 4.246 3.960 0.083 0.000 0.301 9 G C -1.325 173.535 174.900 -0.068 0.000 1.347 9 G CA -0.585 44.468 45.100 -0.079 0.000 0.971 9 G HN 0.489 nan 8.290 nan 0.000 0.488 10 E N 1.362 121.527 120.200 -0.057 0.000 2.227 10 E HA 0.385 4.785 4.350 0.083 0.000 0.282 10 E C -0.157 176.415 176.600 -0.047 0.000 1.015 10 E CA -0.552 55.821 56.400 -0.045 0.000 0.823 10 E CB 1.457 31.138 29.700 -0.032 0.000 1.081 10 E HN 0.175 nan 8.360 nan 0.000 0.396 11 V N 5.132 125.022 119.914 -0.041 0.000 2.599 11 V HA 0.084 4.254 4.120 0.083 0.000 0.300 11 V C 0.391 176.472 176.094 -0.021 0.000 1.034 11 V CA 0.185 62.465 62.300 -0.034 0.000 1.115 11 V CB 0.348 32.155 31.823 -0.027 0.000 0.934 11 V HN 0.520 nan 8.190 nan 0.000 0.485 12 V N 2.033 121.938 119.914 -0.015 0.000 3.114 12 V HA 0.769 4.939 4.120 0.083 0.000 0.308 12 V C -0.408 175.698 176.094 0.021 0.000 1.168 12 V CA -0.634 61.666 62.300 0.001 0.000 1.015 12 V CB 2.228 34.048 31.823 -0.006 0.000 1.050 12 V HN 0.621 nan 8.190 nan 0.000 0.433 13 S N 0.793 116.515 115.700 0.037 0.000 2.509 13 S HA 0.901 5.421 4.470 0.083 0.000 0.297 13 S C 0.357 175.008 174.600 0.086 0.000 1.118 13 S CA 0.194 58.429 58.200 0.058 0.000 1.074 13 S CB 1.540 64.769 63.200 0.049 0.000 1.038 13 S HN 1.448 nan 8.310 nan 0.000 0.498 14 G N 0.567 109.442 108.800 0.125 0.000 3.122 14 G HA2 0.486 4.496 3.960 0.083 0.000 0.180 14 G HA3 0.486 4.496 3.960 0.083 0.000 0.180 14 G C 0.005 174.985 174.900 0.133 0.000 1.279 14 G CA -0.780 44.433 45.100 0.189 0.000 0.987 14 G HN 0.613 nan 8.290 nan 0.000 0.589 15 L N 1.140 122.439 121.223 0.125 0.000 2.660 15 L HA 0.232 4.622 4.340 0.083 0.000 0.238 15 L C 1.877 178.769 176.870 0.037 0.000 1.161 15 L CA 0.691 55.522 54.840 -0.014 0.000 0.937 15 L CB -0.497 41.403 42.059 -0.265 0.000 1.122 15 L HN 0.975 nan 8.230 nan 0.000 0.435 16 G N 0.258 109.118 108.800 0.100 0.000 2.162 16 G HA2 -0.298 3.712 3.960 0.083 0.000 0.260 16 G HA3 -0.298 3.712 3.960 0.083 0.000 0.260 16 G C 0.765 175.749 174.900 0.141 0.000 0.976 16 G CA 0.476 45.638 45.100 0.103 0.000 0.655 16 G HN 0.536 nan 8.290 nan 0.000 0.533 17 E N 0.006 120.325 120.200 0.200 0.000 2.435 17 E HA 0.151 4.551 4.350 0.083 0.000 0.195 17 E C 2.597 179.410 176.600 0.355 0.000 1.029 17 E CA 0.396 56.959 56.400 0.272 0.000 0.865 17 E CB -0.156 29.739 29.700 0.324 0.000 0.833 17 E HN 0.495 nan 8.360 nan 0.000 0.510 18 G N 1.991 110.962 108.800 0.286 0.000 2.440 18 G HA2 -0.304 3.706 3.960 0.083 0.000 0.218 18 G HA3 -0.304 3.706 3.960 0.083 0.000 0.218 18 G C 1.617 176.657 174.900 0.233 0.000 1.154 18 G CA 0.443 45.698 45.100 0.258 0.000 0.767 18 G HN 0.103 nan 8.290 nan 0.000 0.552 19 R N -0.467 120.141 120.500 0.180 0.000 2.090 19 R HA -0.089 4.301 4.340 0.083 0.000 0.228 19 R C 2.288 178.643 176.300 0.091 0.000 1.110 19 R CA 1.370 57.529 56.100 0.098 0.000 0.973 19 R CB -0.560 29.785 30.300 0.074 0.000 0.869 19 R HN 0.477 nan 8.270 nan 0.000 0.440 20 Y N 0.314 120.610 120.300 -0.008 0.000 2.256 20 Y HA -0.199 4.402 4.550 0.086 0.000 0.288 20 Y C 1.385 177.219 175.900 -0.111 0.000 1.155 20 Y CA 1.611 59.647 58.100 -0.106 0.000 1.203 20 Y CB -0.430 37.903 38.460 -0.211 0.000 0.980 20 Y HN -0.025 nan 8.280 nan 0.000 0.530 21 F N -0.314 119.520 119.950 -0.195 0.000 2.335 21 F HA 0.012 4.587 4.527 0.079 0.000 0.296 21 F C 1.875 177.593 175.800 -0.136 0.000 1.091 21 F CA 0.928 58.767 58.000 -0.268 0.000 1.399 21 F CB -0.387 38.533 39.000 -0.134 0.000 1.067 21 F HN 0.013 nan 8.300 nan 0.000 0.520 22 L N -1.268 120.014 121.223 0.098 0.000 2.554 22 L HA -0.028 4.362 4.340 0.083 0.000 0.226 22 L C 1.977 178.877 176.870 0.051 0.000 1.137 22 L CA 0.421 55.321 54.840 0.100 0.000 0.863 22 L CB -0.358 41.725 42.059 0.040 0.000 0.985 22 L HN -0.003 nan 8.230 nan 0.000 0.451 23 S N -0.624 115.064 115.700 -0.020 0.000 2.439 23 S HA 0.132 4.652 4.470 0.083 0.000 0.224 23 S C 0.916 175.481 174.600 -0.058 0.000 1.029 23 S CA -0.170 58.003 58.200 -0.046 0.000 0.946 23 S CB 0.020 63.189 63.200 -0.052 0.000 0.797 23 S HN 0.169 nan 8.310 nan 0.000 0.504 24 L N 3.365 124.533 121.223 -0.091 0.000 2.737 24 L HA 0.002 4.392 4.340 0.083 0.000 0.275 24 L C -1.578 175.213 176.870 -0.130 0.000 1.179 24 L CA -0.975 53.795 54.840 -0.116 0.000 0.970 24 L CB 0.220 42.233 42.059 -0.077 0.000 1.268 24 L HN 0.089 nan 8.230 nan 0.000 0.485 25 P HA -0.139 nan 4.420 nan 0.000 0.216 25 P C -1.344 175.784 177.300 -0.288 0.000 1.153 25 P CA 1.223 64.191 63.100 -0.221 0.000 0.858 25 P CB -0.586 30.964 31.700 -0.250 0.000 0.789 26 P HA -0.183 nan 4.420 nan 0.000 0.216 26 P C 1.332 178.274 177.300 -0.597 0.000 1.150 26 P CA 1.385 64.038 63.100 -0.746 0.000 0.837 26 P CB -0.559 30.287 31.700 -1.424 0.000 0.786 27 Y N 0.355 120.470 120.300 -0.309 0.000 2.145 27 Y HA -0.158 4.439 4.550 0.079 0.000 0.286 27 Y C 2.315 178.223 175.900 0.012 0.000 1.145 27 Y CA 1.253 59.296 58.100 -0.094 0.000 1.148 27 Y CB -1.064 37.465 38.460 0.115 0.000 0.981 27 Y HN -0.121 nan 8.280 nan 0.000 0.507 28 K N 0.203 120.704 120.400 0.169 0.000 2.032 28 K HA -0.285 4.085 4.320 0.083 0.000 0.218 28 K C 1.980 178.633 176.600 0.088 0.000 1.054 28 K CA 2.309 58.681 56.287 0.141 0.000 0.941 28 K CB -0.292 32.231 32.500 0.039 0.000 0.720 28 K HN 0.426 nan 8.250 nan 0.000 0.449 29 E N 0.484 120.668 120.200 -0.025 0.000 2.031 29 E HA -0.200 4.200 4.350 0.083 0.000 0.193 29 E C 2.169 178.738 176.600 -0.051 0.000 0.994 29 E CA 1.153 57.522 56.400 -0.051 0.000 0.800 29 E CB -0.183 29.450 29.700 -0.112 0.000 0.752 29 E HN 0.264 nan 8.360 nan 0.000 0.447 30 I N 0.360 120.867 120.570 -0.105 0.000 2.194 30 I HA -0.301 3.919 4.170 0.083 0.000 0.246 30 I C 1.739 177.760 176.117 -0.160 0.000 1.093 30 I CA 1.230 62.448 61.300 -0.137 0.000 1.355 30 I CB 0.028 37.944 38.000 -0.140 0.000 1.046 30 I HN 0.025 nan 8.210 nan 0.000 0.413 31 F N 0.447 120.417 119.950 0.032 0.000 2.259 31 F HA -0.147 4.427 4.527 0.079 0.000 0.298 31 F C 2.375 178.057 175.800 -0.197 0.000 1.088 31 F CA 0.911 58.861 58.000 -0.082 0.000 1.358 31 F CB -0.841 38.113 39.000 -0.078 0.000 1.040 31 F HN -0.073 nan 8.300 nan 0.000 0.505 32 K N 1.002 121.429 120.400 0.045 0.000 2.032 32 K HA -0.178 4.192 4.320 0.083 0.000 0.209 32 K C 2.466 179.053 176.600 -0.021 0.000 1.048 32 K CA 1.319 57.602 56.287 -0.006 0.000 0.927 32 K CB -0.429 32.086 32.500 0.025 0.000 0.712 32 K HN 0.155 nan 8.250 nan 0.000 0.441 33 K N 0.609 121.001 120.400 -0.014 0.000 2.001 33 K HA 0.049 4.419 4.320 0.083 0.000 0.208 33 K C 2.347 178.941 176.600 -0.010 0.000 1.048 33 K CA 1.193 57.473 56.287 -0.012 0.000 0.932 33 K CB -0.460 32.031 32.500 -0.016 0.000 0.715 33 K HN 0.351 nan 8.250 nan 0.000 0.437 34 I N 0.021 120.585 120.570 -0.009 0.000 2.546 34 I HA -0.066 4.154 4.170 0.083 0.000 0.255 34 I C 1.832 177.948 176.117 -0.001 0.000 1.163 34 I CA 1.238 62.545 61.300 0.012 0.000 1.457 34 I CB 0.104 38.134 38.000 0.050 0.000 1.092 34 I HN 0.196 nan 8.210 nan 0.000 0.434 35 L N -1.017 120.159 121.223 -0.078 0.000 2.948 35 L HA 0.355 4.745 4.340 0.083 0.000 0.259 35 L C 1.263 178.070 176.870 -0.104 0.000 1.136 35 L CA 0.349 55.092 54.840 -0.162 0.000 0.959 35 L CB 0.474 42.210 42.059 -0.539 0.000 1.370 35 L HN 0.262 nan 8.230 nan 0.000 0.552 36 G N 1.901 110.656 108.800 -0.074 0.000 2.225 36 G HA2 -0.304 3.706 3.960 0.083 0.000 0.264 36 G HA3 -0.304 3.706 3.960 0.083 0.000 0.264 36 G C -0.166 174.833 174.900 0.164 0.000 1.060 36 G CA 0.510 45.637 45.100 0.045 0.000 0.833 36 G HN 0.384 nan 8.290 nan 0.000 0.498 37 F N -2.638 117.362 119.950 0.083 0.000 2.703 37 F HA 0.731 5.293 4.527 0.057 0.000 0.308 37 F C -0.712 175.146 175.800 0.098 0.000 1.126 37 F CA -2.037 56.009 58.000 0.076 0.000 0.959 37 F CB 1.113 40.151 39.000 0.063 0.000 1.297 37 F HN 0.108 nan 8.300 nan 0.000 0.441 38 E N 4.485 124.891 120.200 0.344 0.000 2.105 38 E HA 0.325 4.725 4.350 0.083 0.000 0.285 38 E C -2.447 174.402 176.600 0.415 0.000 1.055 38 E CA -2.202 54.355 56.400 0.262 0.000 0.843 38 E CB 0.876 30.679 29.700 0.172 0.000 1.067 38 E HN 0.373 nan 8.360 nan 0.000 0.398 39 P HA -0.097 nan 4.420 nan 0.000 0.268 39 P C -0.616 176.819 177.300 0.224 0.000 1.205 39 P CA 0.044 63.372 63.100 0.380 0.000 0.771 39 P CB 0.200 32.002 31.700 0.169 0.000 0.858 40 Y N 2.375 122.740 120.300 0.108 0.000 2.890 40 Y HA -0.124 4.454 4.550 0.047 0.000 0.341 40 Y C 0.820 176.759 175.900 0.065 0.000 1.269 40 Y CA 0.518 58.657 58.100 0.066 0.000 1.517 40 Y CB 0.238 38.720 38.460 0.037 0.000 1.314 40 Y HN 0.410 nan 8.280 nan 0.000 0.622 41 E N 4.499 124.150 120.200 -0.916 0.000 1.972 41 E HA 0.344 4.744 4.350 0.083 0.000 0.292 41 E C -0.017 176.308 176.600 -0.459 0.000 1.193 41 E CA 0.155 56.229 56.400 -0.543 0.000 1.228 41 E CB -0.362 29.084 29.700 -0.424 0.000 1.167 41 E HN 0.798 nan 8.360 nan 0.000 0.479 42 G N 0.524 109.273 108.800 -0.086 0.000 2.550 42 G HA2 0.388 4.398 3.960 0.083 0.000 0.293 42 G HA3 0.388 4.398 3.960 0.083 0.000 0.293 42 G C -0.977 174.011 174.900 0.147 0.000 1.402 42 G CA -0.684 44.499 45.100 0.138 0.000 0.784 42 G HN 0.122 nan 8.290 nan 0.000 0.482 43 T N -1.633 113.003 114.554 0.137 0.000 2.840 43 T HA 0.551 4.951 4.350 0.083 0.000 0.287 43 T C -0.600 174.150 174.700 0.083 0.000 0.991 43 T CA -0.540 61.613 62.100 0.089 0.000 0.964 43 T CB 1.527 70.434 68.868 0.064 0.000 0.954 43 T HN 0.802 nan 8.240 nan 0.000 0.438 44 L N 4.145 125.396 121.223 0.046 0.000 2.515 44 L HA 0.357 4.747 4.340 0.083 0.000 0.281 44 L C -0.406 176.454 176.870 -0.017 0.000 1.131 44 L CA -0.038 54.809 54.840 0.012 0.000 0.905 44 L CB -0.455 41.592 42.059 -0.021 0.000 1.246 44 L HN 0.628 nan 8.230 nan 0.000 0.463 45 N N 5.698 124.395 118.700 -0.005 0.000 2.520 45 N HA 0.412 5.202 4.740 0.083 0.000 0.273 45 N C -0.978 174.490 175.510 -0.071 0.000 1.155 45 N CA 0.017 53.040 53.050 -0.044 0.000 0.967 45 N CB 0.957 39.433 38.487 -0.019 0.000 1.092 45 N HN 0.499 nan 8.380 nan 0.000 0.457 46 L N 1.061 122.216 121.223 -0.114 0.000 2.385 46 L HA 0.427 4.816 4.340 0.083 0.000 0.273 46 L C 0.291 177.085 176.870 -0.127 0.000 0.990 46 L CA -0.869 53.904 54.840 -0.113 0.000 0.821 46 L CB 2.021 44.000 42.059 -0.132 0.000 1.279 46 L HN 0.355 nan 8.230 nan 0.000 0.412 47 K N 4.336 124.680 120.400 -0.094 0.000 2.227 47 K HA 0.558 4.928 4.320 0.083 0.000 0.280 47 K C -1.247 175.311 176.600 -0.070 0.000 1.041 47 K CA -0.481 55.755 56.287 -0.084 0.000 0.905 47 K CB 1.061 33.528 32.500 -0.055 0.000 1.068 47 K HN 0.564 nan 8.250 nan 0.000 0.470 48 L N 3.661 124.846 121.223 -0.063 0.000 2.331 48 L HA 0.146 4.536 4.340 0.083 0.000 0.275 48 L C 1.124 177.985 176.870 -0.015 0.000 1.022 48 L CA -0.650 54.164 54.840 -0.043 0.000 0.812 48 L CB 1.688 43.726 42.059 -0.035 0.000 1.257 48 L HN 0.838 nan 8.230 nan 0.000 0.435 49 D N 0.880 121.277 120.400 -0.006 0.000 2.244 49 D HA -0.231 4.459 4.640 0.083 0.000 0.197 49 D C 0.488 176.800 176.300 0.020 0.000 1.006 49 D CA 1.470 55.475 54.000 0.008 0.000 0.888 49 D CB 0.030 40.838 40.800 0.013 0.000 0.912 49 D HN 0.595 nan 8.370 nan 0.000 0.452 50 R N -1.737 118.784 120.500 0.034 0.000 2.774 50 R HA 0.218 4.608 4.340 0.083 0.000 0.279 50 R C -1.427 174.917 176.300 0.073 0.000 1.022 50 R CA -0.933 55.194 56.100 0.046 0.000 0.855 50 R CB 0.765 31.094 30.300 0.049 0.000 1.279 50 R HN -0.046 nan 8.270 nan 0.000 0.485 51 E N 0.701 120.942 120.200 0.068 0.000 2.437 51 E HA 0.056 4.456 4.350 0.083 0.000 0.263 51 E C -1.042 175.654 176.600 0.160 0.000 1.030 51 E CA 0.328 56.781 56.400 0.088 0.000 0.934 51 E CB 0.473 30.203 29.700 0.049 0.000 0.943 51 E HN 0.290 nan 8.360 nan 0.000 0.444 52 F N 1.773 121.733 119.950 0.017 0.000 2.480 52 F HA 0.254 4.832 4.527 0.085 0.000 0.329 52 F C -0.616 175.225 175.800 0.069 0.000 1.091 52 F CA -0.901 57.127 58.000 0.048 0.000 0.972 52 F CB 1.541 40.552 39.000 0.020 0.000 1.150 52 F HN 0.188 nan 8.300 nan 0.000 0.467 53 D N 5.455 125.375 120.400 -0.800 0.000 2.420 53 D HA 0.166 4.856 4.640 0.083 0.000 0.255 53 D C 0.755 176.710 176.300 -0.575 0.000 1.185 53 D CA -0.161 53.537 54.000 -0.504 0.000 0.904 53 D CB 1.073 41.700 40.800 -0.288 0.000 1.102 53 D HN 0.595 nan 8.370 nan 0.000 0.534 54 I N 3.618 124.001 120.570 -0.313 0.000 2.361 54 I HA -0.177 4.043 4.170 0.083 0.000 0.251 54 I C 1.516 177.719 176.117 0.143 0.000 1.133 54 I CA 1.170 62.496 61.300 0.042 0.000 1.413 54 I CB -0.026 38.001 38.000 0.046 0.000 1.073 54 I HN 0.321 nan 8.210 nan 0.000 0.424 55 N N 0.828 119.510 118.700 -0.029 0.000 2.453 55 N HA -0.137 4.653 4.740 0.083 0.000 0.183 55 N C 1.324 176.837 175.510 0.006 0.000 1.041 55 N CA 0.785 53.878 53.050 0.072 0.000 0.900 55 N CB -0.191 38.294 38.487 -0.004 0.000 0.961 55 N HN 0.483 nan 8.380 nan 0.000 0.443 56 K N -0.309 119.941 120.400 -0.249 0.000 2.551 56 K HA 0.077 4.447 4.320 0.083 0.000 0.192 56 K C -0.396 175.727 176.600 -0.795 0.000 1.027 56 K CA 0.359 56.310 56.287 -0.561 0.000 1.059 56 K CB 0.130 32.152 32.500 -0.797 0.000 0.831 56 K HN 0.018 nan 8.250 nan 0.000 0.508 57 F N -0.102 119.897 119.950 0.081 0.000 2.620 57 F HA 0.285 4.863 4.527 0.086 0.000 0.320 57 F C 0.400 176.270 175.800 0.116 0.000 1.069 57 F CA -1.372 56.689 58.000 0.102 0.000 0.953 57 F CB 1.162 40.244 39.000 0.138 0.000 1.322 57 F HN -0.410 nan 8.300 nan 0.000 0.479 58 K N 2.317 122.871 120.400 0.255 0.000 3.006 58 K HA 0.133 4.503 4.320 0.083 0.000 0.265 58 K C -0.875 175.760 176.600 0.058 0.000 1.279 58 K CA -0.277 56.041 56.287 0.053 0.000 1.229 58 K CB -0.672 31.853 32.500 0.042 0.000 1.555 58 K HN 0.543 nan 8.250 nan 0.000 0.300 59 Y N -0.498 119.887 120.300 0.141 0.000 2.652 59 Y HA 0.145 4.744 4.550 0.081 0.000 0.344 59 Y C -0.033 175.920 175.900 0.088 0.000 1.254 59 Y CA -1.074 57.100 58.100 0.123 0.000 1.480 59 Y CB 0.117 38.655 38.460 0.131 0.000 1.345 59 Y HN -0.034 nan 8.280 nan 0.000 0.617 60 I N 1.811 122.529 120.570 0.247 0.000 2.713 60 I HA 0.334 4.554 4.170 0.083 0.000 0.300 60 I C -0.173 176.144 176.117 0.333 0.000 1.009 60 I CA -0.690 60.722 61.300 0.186 0.000 1.305 60 I CB 1.366 39.451 38.000 0.141 0.000 1.430 60 I HN 0.831 nan 8.210 nan 0.000 0.546 61 E N 1.868 122.212 120.200 0.239 0.000 2.292 61 E HA 0.557 4.957 4.350 0.083 0.000 0.272 61 E C -1.211 175.444 176.600 0.091 0.000 0.881 61 E CA -0.752 55.781 56.400 0.221 0.000 0.754 61 E CB 1.478 31.356 29.700 0.297 0.000 1.201 61 E HN 0.702 nan 8.360 nan 0.000 0.425 62 T N 0.892 115.475 114.554 0.048 0.000 2.907 62 T HA 0.319 4.719 4.350 0.083 0.000 0.284 62 T C 0.243 174.866 174.700 -0.129 0.000 1.004 62 T CA -0.874 61.192 62.100 -0.055 0.000 1.063 62 T CB 1.103 69.925 68.868 -0.077 0.000 0.992 62 T HN 0.602 nan 8.240 nan 0.000 0.483 63 E N 1.979 122.042 120.200 -0.228 0.000 2.436 63 E HA 0.079 4.479 4.350 0.083 0.000 0.262 63 E C -0.928 175.344 176.600 -0.547 0.000 1.063 63 E CA -0.575 55.645 56.400 -0.301 0.000 0.944 63 E CB 0.193 29.732 29.700 -0.269 0.000 0.950 63 E HN 0.576 nan 8.360 nan 0.000 0.444 64 D N 0.948 121.139 120.400 -0.348 0.000 2.357 64 D HA 0.230 4.920 4.640 0.083 0.000 0.242 64 D C -0.879 175.117 176.300 -0.506 0.000 1.153 64 D CA 0.246 54.053 54.000 -0.322 0.000 0.918 64 D CB 0.281 41.020 40.800 -0.101 0.000 1.181 64 D HN 0.254 nan 8.370 nan 0.000 0.435 65 F N -0.127 119.826 119.950 0.006 0.000 2.579 65 F HA 0.438 5.015 4.527 0.083 0.000 0.324 65 F C 0.258 176.093 175.800 0.057 0.000 1.058 65 F CA -1.028 56.982 58.000 0.017 0.000 0.944 65 F CB 1.598 40.575 39.000 -0.038 0.000 1.245 65 F HN 0.150 nan 8.300 nan 0.000 0.477 66 E N 2.124 122.503 120.200 0.299 0.000 2.260 66 E HA 0.625 5.025 4.350 0.083 0.000 0.266 66 E C -1.816 174.943 176.600 0.265 0.000 0.887 66 E CA -0.447 56.050 56.400 0.161 0.000 0.777 66 E CB 1.331 31.085 29.700 0.090 0.000 1.205 66 E HN 0.439 nan 8.360 nan 0.000 0.414 67 F N 1.244 121.353 119.950 0.266 0.000 2.773 67 F HA 0.504 5.080 4.527 0.083 0.000 0.314 67 F C -0.272 175.651 175.800 0.205 0.000 1.160 67 F CA -1.441 56.656 58.000 0.162 0.000 0.920 67 F CB 0.644 39.678 39.000 0.056 0.000 1.323 67 F HN 0.318 nan 8.300 nan 0.000 0.457 68 N N 0.987 119.912 118.700 0.375 0.000 2.707 68 N HA -0.157 4.633 4.740 0.083 0.000 0.253 68 N C 1.094 176.677 175.510 0.122 0.000 0.998 68 N CA 1.595 54.789 53.050 0.240 0.000 0.751 68 N CB -1.082 37.593 38.487 0.313 0.000 0.920 68 N HN 1.813 nan 8.380 nan 0.000 0.539 69 G N -1.358 107.492 108.800 0.083 0.000 2.166 69 G HA2 -0.364 3.646 3.960 0.083 0.000 0.260 69 G HA3 -0.364 3.646 3.960 0.083 0.000 0.260 69 G C 0.153 175.030 174.900 -0.038 0.000 0.986 69 G CA 1.185 46.299 45.100 0.024 0.000 0.683 69 G HN 0.595 nan 8.290 nan 0.000 0.527 70 K N -1.128 119.221 120.400 -0.085 0.000 2.395 70 K HA 0.686 5.056 4.320 0.083 0.000 0.247 70 K C -0.283 176.107 176.600 -0.350 0.000 0.973 70 K CA -1.202 54.922 56.287 -0.271 0.000 0.828 70 K CB 1.330 33.563 32.500 -0.444 0.000 1.272 70 K HN 0.064 nan 8.250 nan 0.000 0.439 71 R N 1.835 122.024 120.500 -0.517 0.000 2.343 71 R HA 0.358 4.748 4.340 0.083 0.000 0.320 71 R C -1.726 174.039 176.300 -0.891 0.000 0.956 71 R CA -0.295 55.481 56.100 -0.540 0.000 0.836 71 R CB 0.346 30.348 30.300 -0.498 0.000 1.151 71 R HN 0.357 nan 8.270 nan 0.000 0.450 72 F N 5.906 125.583 119.950 -0.454 0.000 2.347 72 F HA 0.409 4.988 4.527 0.087 0.000 0.366 72 F C -0.394 175.251 175.800 -0.258 0.000 1.107 72 F CA -0.603 57.244 58.000 -0.255 0.000 1.058 72 F CB 0.627 39.647 39.000 0.034 0.000 1.236 72 F HN 0.370 nan 8.300 nan 0.000 0.456 73 F N 1.269 121.311 119.950 0.153 0.000 2.444 73 F HA 0.418 4.995 4.527 0.082 0.000 0.331 73 F C 1.392 177.229 175.800 0.062 0.000 1.167 73 F CA -0.634 57.399 58.000 0.054 0.000 1.262 73 F CB 0.181 39.179 39.000 -0.002 0.000 1.196 73 F HN 0.507 nan 8.300 nan 0.000 0.583 74 G N 0.189 109.122 108.800 0.220 0.000 2.562 74 G HA2 0.404 4.414 3.960 0.083 0.000 0.233 74 G HA3 0.404 4.414 3.960 0.083 0.000 0.233 74 G C -0.787 174.186 174.900 0.122 0.000 1.266 74 G CA -0.227 44.937 45.100 0.106 0.000 0.852 74 G HN 0.821 nan 8.290 nan 0.000 0.581 75 V N -1.159 118.825 119.914 0.117 0.000 2.914 75 V HA 0.788 4.958 4.120 0.083 0.000 0.314 75 V C -0.465 175.689 176.094 0.099 0.000 1.084 75 V CA -1.528 60.835 62.300 0.104 0.000 0.963 75 V CB 2.092 34.012 31.823 0.161 0.000 1.025 75 V HN 0.704 nan 8.190 nan 0.000 0.432 76 K N 2.455 122.887 120.400 0.053 0.000 2.206 76 K HA 0.807 5.177 4.320 0.083 0.000 0.264 76 K C -1.305 175.375 176.600 0.133 0.000 0.967 76 K CA -0.683 55.628 56.287 0.040 0.000 0.844 76 K CB 2.209 34.558 32.500 -0.251 0.000 1.099 76 K HN 0.668 nan 8.250 nan 0.000 0.441 77 V N 3.217 123.265 119.914 0.222 0.000 2.680 77 V HA 0.489 4.659 4.120 0.083 0.000 0.309 77 V C -1.056 175.172 176.094 0.223 0.000 1.052 77 V CA -1.071 61.365 62.300 0.228 0.000 0.908 77 V CB 1.653 33.657 31.823 0.301 0.000 1.001 77 V HN 0.555 nan 8.190 nan 0.000 0.431 78 L N 6.444 127.766 121.223 0.165 0.000 2.504 78 L HA 0.673 5.063 4.340 0.083 0.000 0.265 78 L C -2.798 174.124 176.870 0.088 0.000 0.975 78 L CA -1.695 53.234 54.840 0.149 0.000 0.864 78 L CB 2.000 44.152 42.059 0.155 0.000 1.212 78 L HN 0.389 nan 8.230 nan 0.000 0.416 79 P HA 0.194 nan 4.420 nan 0.000 0.264 79 P C -0.599 176.726 177.300 0.040 0.000 1.179 79 P CA 0.577 63.727 63.100 0.084 0.000 0.763 79 P CB 0.392 32.146 31.700 0.089 0.000 0.806 80 I N -1.524 119.061 120.570 0.024 0.000 3.509 80 I HA 0.720 4.940 4.170 0.083 0.000 0.311 80 I C -1.068 175.037 176.117 -0.020 0.000 1.178 80 I CA -1.532 59.755 61.300 -0.023 0.000 0.963 80 I CB 2.100 40.055 38.000 -0.075 0.000 1.352 80 I HN -0.149 nan 8.210 nan 0.000 0.482 81 K N 1.770 122.141 120.400 -0.047 0.000 2.426 81 K HA 0.637 5.007 4.320 0.083 0.000 0.254 81 K C -1.261 175.282 176.600 -0.096 0.000 0.936 81 K CA -0.227 56.025 56.287 -0.059 0.000 0.801 81 K CB 1.903 34.378 32.500 -0.042 0.000 1.139 81 K HN 0.498 nan 8.250 nan 0.000 0.424 82 I N 4.421 124.912 120.570 -0.130 0.000 2.352 82 I HA 0.234 4.454 4.170 0.083 0.000 0.290 82 I C -0.359 175.644 176.117 -0.190 0.000 1.036 82 I CA -0.498 60.696 61.300 -0.177 0.000 1.336 82 I CB 0.414 38.274 38.000 -0.233 0.000 1.407 82 I HN 0.276 nan 8.210 nan 0.000 0.497 83 L N 8.080 129.206 121.223 -0.162 0.000 2.295 83 L HA 0.552 4.942 4.340 0.083 0.000 0.281 83 L C -0.488 176.292 176.870 -0.150 0.000 1.018 83 L CA -0.285 54.474 54.840 -0.135 0.000 0.841 83 L CB 0.848 42.855 42.059 -0.087 0.000 1.218 83 L HN 0.537 nan 8.230 nan 0.000 0.424 84 I N 3.195 123.659 120.570 -0.177 0.000 2.448 84 I HA 0.510 4.729 4.170 0.083 0.000 0.281 84 I C 0.872 176.965 176.117 -0.040 0.000 1.027 84 I CA -0.254 60.961 61.300 -0.142 0.000 1.111 84 I CB 1.557 39.391 38.000 -0.277 0.000 1.236 84 I HN 0.832 nan 8.210 nan 0.000 0.452 85 G N 6.000 114.791 108.800 -0.015 0.000 2.550 85 G HA2 -0.348 3.662 3.960 0.083 0.000 0.277 85 G HA3 -0.348 3.662 3.960 0.083 0.000 0.277 85 G C 0.526 175.428 174.900 0.003 0.000 1.190 85 G CA 0.530 45.636 45.100 0.010 0.000 0.971 85 G HN 0.846 nan 8.290 nan 0.000 0.559 86 N N 1.090 119.801 118.700 0.017 0.000 2.383 86 N HA 0.095 4.885 4.740 0.083 0.000 0.192 86 N C 0.547 176.068 175.510 0.018 0.000 1.141 86 N CA 0.791 53.848 53.050 0.013 0.000 0.851 86 N CB 0.180 38.676 38.487 0.015 0.000 0.976 86 N HN 0.538 nan 8.380 nan 0.000 0.465 87 K N 0.717 121.134 120.400 0.029 0.000 2.109 87 K HA 0.317 4.687 4.320 0.083 0.000 0.243 87 K C -0.310 176.271 176.600 -0.031 0.000 1.006 87 K CA -0.311 55.998 56.287 0.037 0.000 0.917 87 K CB 1.106 33.692 32.500 0.143 0.000 1.081 87 K HN 0.044 nan 8.250 nan 0.000 0.468 88 K N 1.708 122.085 120.400 -0.039 0.000 2.865 88 K HA 0.234 4.604 4.320 0.083 0.000 0.259 88 K C -1.339 175.222 176.600 -0.065 0.000 1.236 88 K CA -0.178 56.074 56.287 -0.059 0.000 1.024 88 K CB 0.296 32.780 32.500 -0.027 0.000 1.344 88 K HN 0.380 nan 8.250 nan 0.000 0.558 89 I N 1.216 121.710 120.570 -0.127 0.000 2.498 89 I HA 0.276 4.496 4.170 0.083 0.000 0.301 89 I C -0.106 175.940 176.117 -0.118 0.000 0.984 89 I CA -0.596 60.628 61.300 -0.125 0.000 1.204 89 I CB 1.321 39.194 38.000 -0.213 0.000 1.362 89 I HN 0.244 nan 8.210 nan 0.000 0.471 90 D N 3.642 123.983 120.400 -0.099 0.000 2.249 90 D HA 0.612 5.302 4.640 0.083 0.000 0.246 90 D C 0.294 176.538 176.300 -0.093 0.000 1.114 90 D CA 0.090 54.058 54.000 -0.054 0.000 0.854 90 D CB 1.690 42.496 40.800 0.010 0.000 1.132 90 D HN 0.757 nan 8.370 nan 0.000 0.461 91 G N -0.031 108.768 108.800 -0.000 0.000 3.107 91 G HA2 0.815 4.825 3.960 0.083 0.000 0.233 91 G HA3 0.815 4.825 3.960 0.083 0.000 0.233 91 G C -1.569 173.434 174.900 0.172 0.000 1.168 91 G CA -0.402 44.740 45.100 0.069 0.000 0.801 91 G HN 0.628 nan 8.290 nan 0.000 0.605 92 A N -0.880 122.001 122.820 0.102 0.000 2.582 92 A HA 0.609 4.979 4.320 0.083 0.000 0.297 92 A C -1.305 176.271 177.584 -0.014 0.000 1.059 92 A CA -0.558 51.514 52.037 0.060 0.000 0.705 92 A CB 0.758 19.809 19.000 0.084 0.000 1.279 92 A HN 0.690 nan 8.150 nan 0.000 0.404 93 I N 2.624 123.177 120.570 -0.027 0.000 2.337 93 I HA 0.362 4.582 4.170 0.083 0.000 0.291 93 I C 0.316 176.440 176.117 0.012 0.000 1.046 93 I CA -0.679 60.589 61.300 -0.053 0.000 1.324 93 I CB 1.306 39.242 38.000 -0.106 0.000 1.409 93 I HN 0.507 nan 8.210 nan 0.000 0.494 94 V N 5.263 125.173 119.914 -0.008 0.000 2.465 94 V HA 0.512 4.682 4.120 0.083 0.000 0.279 94 V C -0.162 175.958 176.094 0.043 0.000 1.045 94 V CA -0.464 61.855 62.300 0.032 0.000 0.938 94 V CB 1.558 33.373 31.823 -0.013 0.000 0.986 94 V HN 0.426 nan 8.190 nan 0.000 0.467 95 V N 6.873 126.820 119.914 0.056 0.000 2.340 95 V HA 0.414 4.584 4.120 0.083 0.000 0.277 95 V C -2.291 173.803 176.094 -0.000 0.000 1.017 95 V CA -1.429 60.897 62.300 0.043 0.000 0.820 95 V CB 1.429 33.289 31.823 0.060 0.000 1.028 95 V HN 0.872 nan 8.190 nan 0.000 0.436 96 P HA 0.185 nan 4.420 nan 0.000 0.272 96 P C 0.801 178.062 177.300 -0.065 0.000 1.223 96 P CA -0.291 62.773 63.100 -0.061 0.000 0.784 96 P CB 1.095 32.708 31.700 -0.146 0.000 0.923 97 K N 1.832 122.204 120.400 -0.047 0.000 2.032 97 K HA -0.130 4.240 4.320 0.083 0.000 0.209 97 K C 0.475 176.985 176.600 -0.150 0.000 1.048 97 K CA 1.456 57.683 56.287 -0.101 0.000 0.927 97 K CB 0.029 32.455 32.500 -0.124 0.000 0.712 97 K HN 0.260 nan 8.250 nan 0.000 0.441 98 K N 1.059 121.375 120.400 -0.140 0.000 2.425 98 K HA 0.110 4.480 4.320 0.083 0.000 0.259 98 K C -1.441 175.091 176.600 -0.113 0.000 0.978 98 K CA -0.274 55.934 56.287 -0.132 0.000 0.883 98 K CB 1.762 34.184 32.500 -0.130 0.000 1.110 98 K HN 0.030 nan 8.250 nan 0.000 0.436 99 T N 1.904 116.361 114.554 -0.163 0.000 2.906 99 T HA 0.243 4.643 4.350 0.083 0.000 0.295 99 T C 0.582 175.138 174.700 -0.240 0.000 1.075 99 T CA -0.629 61.289 62.100 -0.303 0.000 1.005 99 T CB 0.580 69.098 68.868 -0.583 0.000 1.136 99 T HN 0.517 nan 8.240 nan 0.000 0.498 100 Y N 1.632 121.809 120.300 -0.204 0.000 2.544 100 Y HA 0.292 4.892 4.550 0.082 0.000 0.286 100 Y C 0.561 176.467 175.900 0.010 0.000 1.141 100 Y CA 0.097 58.160 58.100 -0.061 0.000 1.299 100 Y CB -0.686 37.771 38.460 -0.006 0.000 1.030 100 Y HN 0.678 nan 8.280 nan 0.000 0.543 101 H N -0.288 118.454 119.070 -0.546 0.000 2.511 101 H HA 0.551 5.156 4.556 0.082 0.000 0.328 101 H C 0.202 175.421 175.328 -0.182 0.000 1.044 101 H CA -1.817 53.968 56.048 -0.438 0.000 1.212 101 H CB 0.632 29.930 29.762 -0.773 0.000 1.428 101 H HN 0.200 nan 8.280 nan 0.000 0.483 102 S N 2.214 117.978 115.700 0.107 0.000 2.587 102 S HA -0.149 4.371 4.470 0.083 0.000 0.257 102 S C 1.273 175.903 174.600 0.051 0.000 1.397 102 S CA 0.281 58.521 58.200 0.067 0.000 0.983 102 S CB -0.050 63.177 63.200 0.044 0.000 0.885 102 S HN 1.111 nan 8.310 nan 0.000 0.556 103 S N -0.530 115.193 115.700 0.038 0.000 2.540 103 S HA 0.148 4.668 4.470 0.083 0.000 0.218 103 S C 0.605 175.234 174.600 0.048 0.000 0.977 103 S CA 0.132 58.364 58.200 0.052 0.000 0.918 103 S CB -0.436 62.797 63.200 0.056 0.000 0.806 103 S HN 0.782 nan 8.310 nan 0.000 0.496 104 E N 1.250 121.453 120.200 0.006 0.000 2.465 104 E HA 0.311 4.711 4.350 0.083 0.000 0.191 104 E C -0.007 176.538 176.600 -0.092 0.000 1.053 104 E CA -0.167 56.229 56.400 -0.006 0.000 0.869 104 E CB -0.161 29.539 29.700 0.001 0.000 0.977 104 E HN 0.490 nan 8.360 nan 0.000 0.483 105 I N 3.322 123.776 120.570 -0.192 0.000 2.328 105 I HA 0.308 4.528 4.170 0.083 0.000 0.287 105 I C 0.225 176.101 176.117 -0.401 0.000 1.012 105 I CA -0.931 60.149 61.300 -0.368 0.000 1.195 105 I CB 0.364 38.015 38.000 -0.583 0.000 1.350 105 I HN 0.129 nan 8.210 nan 0.000 0.464 106 I N 2.731 123.136 120.570 -0.275 0.000 2.460 106 I HA 0.572 4.792 4.170 0.083 0.000 0.298 106 I C -0.291 175.723 176.117 -0.171 0.000 0.989 106 I CA -0.656 60.514 61.300 -0.216 0.000 1.173 106 I CB 1.927 39.719 38.000 -0.346 0.000 1.338 106 I HN 0.458 nan 8.210 nan 0.000 0.456 107 E N 5.878 126.032 120.200 -0.076 0.000 2.134 107 E HA 0.488 4.888 4.350 0.083 0.000 0.278 107 E C -0.826 175.738 176.600 -0.059 0.000 0.959 107 E CA -0.758 55.624 56.400 -0.030 0.000 0.783 107 E CB 2.258 31.992 29.700 0.056 0.000 1.095 107 E HN 0.443 nan 8.360 nan 0.000 0.399 108 I N 4.669 125.201 120.570 -0.063 0.000 2.437 108 I HA 0.415 4.635 4.170 0.083 0.000 0.298 108 I C 0.298 176.393 176.117 -0.036 0.000 0.984 108 I CA -0.705 60.555 61.300 -0.068 0.000 1.214 108 I CB 1.153 39.100 38.000 -0.088 0.000 1.365 108 I HN 0.525 nan 8.210 nan 0.000 0.469 109 I N 2.362 122.914 120.570 -0.029 0.000 2.689 109 I HA 0.968 5.188 4.170 0.083 0.000 0.299 109 I C -0.647 175.517 176.117 0.078 0.000 1.059 109 I CA -0.547 60.759 61.300 0.011 0.000 1.055 109 I CB 2.260 40.196 38.000 -0.106 0.000 1.243 109 I HN 0.597 nan 8.210 nan 0.000 0.425 110 A N 4.890 127.755 122.820 0.075 0.000 2.601 110 A HA 0.771 5.141 4.320 0.083 0.000 0.291 110 A C -2.640 174.850 177.584 -0.157 0.000 1.075 110 A CA -1.059 50.868 52.037 -0.183 0.000 0.671 110 A CB 1.038 19.924 19.000 -0.189 0.000 1.277 110 A HN 0.547 nan 8.150 nan 0.000 0.417 111 P HA -0.016 nan 4.420 nan 0.000 0.217 111 P C 0.676 177.998 177.300 0.037 0.000 1.151 111 P CA 1.274 64.295 63.100 -0.132 0.000 0.828 111 P CB -0.204 31.343 31.700 -0.255 0.000 0.788 112 M N -0.991 118.594 119.600 -0.026 0.000 2.409 112 M HA 0.406 4.936 4.480 0.083 0.000 0.329 112 M C -0.053 176.185 176.300 -0.103 0.000 1.180 112 M CA -1.082 54.212 55.300 -0.010 0.000 1.053 112 M CB 0.857 33.455 32.600 -0.004 0.000 1.586 112 M HN -0.327 nan 8.290 nan 0.000 0.461 113 K N 1.964 122.145 120.400 -0.365 0.000 2.382 113 K HA 0.169 4.539 4.320 0.083 0.000 0.286 113 K C 0.502 176.966 176.600 -0.226 0.000 1.062 113 K CA -0.067 55.834 56.287 -0.643 0.000 1.000 113 K CB 0.106 32.082 32.500 -0.873 0.000 0.954 113 K HN 0.822 nan 8.250 nan 0.000 0.470 114 L N 4.094 125.241 121.223 -0.127 0.000 2.217 114 L HA -0.098 4.292 4.340 0.083 0.000 0.211 114 L C 2.210 179.116 176.870 0.060 0.000 1.107 114 L CA 1.033 55.894 54.840 0.035 0.000 0.783 114 L CB -0.209 41.826 42.059 -0.040 0.000 0.919 114 L HN 0.651 nan 8.230 nan 0.000 0.442 115 R N -0.138 120.341 120.500 -0.034 0.000 2.096 115 R HA -0.135 4.255 4.340 0.083 0.000 0.235 115 R C 2.025 178.310 176.300 -0.025 0.000 1.127 115 R CA 1.269 57.358 56.100 -0.020 0.000 0.968 115 R CB -0.103 30.172 30.300 -0.041 0.000 0.861 115 R HN 0.499 nan 8.270 nan 0.000 0.440 116 E N 0.091 120.250 120.200 -0.069 0.000 2.038 116 E HA -0.090 4.310 4.350 0.083 0.000 0.190 116 E C 2.035 178.567 176.600 -0.112 0.000 0.967 116 E CA 0.107 56.457 56.400 -0.083 0.000 0.816 116 E CB -0.063 29.575 29.700 -0.103 0.000 0.784 116 E HN 0.182 nan 8.360 nan 0.000 0.456 117 Q N -0.249 119.469 119.800 -0.137 0.000 2.197 117 Q HA -0.188 4.202 4.340 0.083 0.000 0.211 117 Q C 1.150 176.793 176.000 -0.595 0.000 0.993 117 Q CA 1.568 57.182 55.803 -0.315 0.000 0.883 117 Q CB 0.008 28.616 28.738 -0.218 0.000 0.916 117 Q HN 0.239 nan 8.270 nan 0.000 0.418 118 F N -0.960 118.945 119.950 -0.076 0.000 2.729 118 F HA 0.208 4.777 4.527 0.070 0.000 0.315 118 F C 0.000 175.768 175.800 -0.054 0.000 1.102 118 F CA -0.364 57.598 58.000 -0.063 0.000 1.204 118 F CB 0.242 39.202 39.000 -0.067 0.000 1.052 118 F HN 0.033 nan 8.300 nan 0.000 0.551 119 N N 1.194 119.922 118.700 0.046 0.000 2.740 119 N HA -0.200 4.590 4.740 0.083 0.000 0.248 119 N C -0.765 174.767 175.510 0.037 0.000 1.062 119 N CA 0.061 53.121 53.050 0.017 0.000 0.704 119 N CB -1.318 37.166 38.487 -0.004 0.000 0.968 119 N HN 0.234 nan 8.380 nan 0.000 0.547 120 L N 0.216 121.466 121.223 0.045 0.000 2.399 120 L HA 0.526 4.916 4.340 0.083 0.000 0.265 120 L C 0.621 177.496 176.870 0.008 0.000 1.089 120 L CA -0.400 54.455 54.840 0.026 0.000 0.802 120 L CB 1.223 43.294 42.059 0.019 0.000 1.180 120 L HN 0.197 nan 8.230 nan 0.000 0.454 121 K N -0.659 119.743 120.400 0.003 0.000 2.546 121 K HA 0.379 4.749 4.320 0.083 0.000 0.264 121 K C -1.690 174.910 176.600 -0.001 0.000 0.937 121 K CA -1.054 55.234 56.287 0.001 0.000 0.833 121 K CB 1.572 34.073 32.500 0.002 0.000 1.378 121 K HN 0.191 nan 8.250 nan 0.000 0.432 122 D N 0.859 121.260 120.400 0.002 0.000 2.629 122 D HA 0.150 4.840 4.640 0.083 0.000 0.228 122 D C 1.320 177.619 176.300 -0.002 0.000 1.127 122 D CA 2.635 56.636 54.000 0.001 0.000 0.855 122 D CB 0.702 41.506 40.800 0.007 0.000 1.180 122 D HN 0.877 nan 8.370 nan 0.000 0.484 123 G N 2.574 111.371 108.800 -0.006 0.000 2.399 123 G HA2 -0.250 3.760 3.960 0.083 0.000 0.216 123 G HA3 -0.250 3.760 3.960 0.083 0.000 0.216 123 G C 0.031 174.923 174.900 -0.012 0.000 1.096 123 G CA -0.073 45.023 45.100 -0.007 0.000 0.650 123 G HN 0.584 nan 8.290 nan 0.000 0.512 124 D N 1.083 121.476 120.400 -0.012 0.000 2.571 124 D HA 0.309 4.999 4.640 0.083 0.000 0.231 124 D C 0.550 176.836 176.300 -0.025 0.000 1.133 124 D CA 0.574 54.565 54.000 -0.015 0.000 0.862 124 D CB 1.448 42.241 40.800 -0.012 0.000 1.179 124 D HN 0.287 nan 8.370 nan 0.000 0.474 125 V N 4.444 124.342 119.914 -0.026 0.000 2.333 125 V HA 0.265 4.435 4.120 0.083 0.000 0.274 125 V C 0.620 176.687 176.094 -0.045 0.000 1.028 125 V CA -0.618 61.661 62.300 -0.035 0.000 0.851 125 V CB 0.564 32.370 31.823 -0.029 0.000 1.000 125 V HN 0.331 nan 8.190 nan 0.000 0.456 126 I N 2.462 122.995 120.570 -0.062 0.000 2.822 126 I HA 0.680 4.900 4.170 0.083 0.000 0.312 126 I C -0.275 175.792 176.117 -0.084 0.000 1.011 126 I CA -0.815 60.437 61.300 -0.080 0.000 1.105 126 I CB 1.664 39.599 38.000 -0.108 0.000 1.291 126 I HN 0.334 nan 8.210 nan 0.000 0.474 127 K N 4.310 124.656 120.400 -0.089 0.000 2.182 127 K HA 0.535 4.905 4.320 0.083 0.000 0.262 127 K C -1.120 175.417 176.600 -0.106 0.000 0.957 127 K CA -0.732 55.504 56.287 -0.085 0.000 0.842 127 K CB 2.299 34.760 32.500 -0.065 0.000 1.099 127 K HN 0.629 nan 8.250 nan 0.000 0.438 128 I N 0.199 120.702 120.570 -0.110 0.000 2.474 128 I HA 0.426 4.646 4.170 0.083 0.000 0.294 128 I C -0.921 175.137 176.117 -0.098 0.000 1.005 128 I CA -1.208 60.018 61.300 -0.124 0.000 1.113 128 I CB 1.108 39.006 38.000 -0.169 0.000 1.289 128 I HN 0.357 nan 8.210 nan 0.000 0.436 129 L N 7.083 128.255 121.223 -0.084 0.000 2.294 129 L HA 0.647 5.037 4.340 0.083 0.000 0.283 129 L C -1.100 175.737 176.870 -0.055 0.000 1.015 129 L CA -0.255 54.553 54.840 -0.054 0.000 0.831 129 L CB 0.670 42.707 42.059 -0.037 0.000 1.217 129 L HN 0.603 nan 8.230 nan 0.000 0.420 130 I N 4.947 125.484 120.570 -0.054 0.000 2.306 130 I HA 0.304 4.524 4.170 0.083 0.000 0.288 130 I C -0.102 176.033 176.117 0.031 0.000 1.036 130 I CA -0.747 60.516 61.300 -0.060 0.000 1.221 130 I CB 0.780 38.649 38.000 -0.217 0.000 1.385 130 I HN 0.520 nan 8.210 nan 0.000 0.472 131 K N 4.774 125.200 120.400 0.043 0.000 2.297 131 K HA 0.635 5.005 4.320 0.083 0.000 0.286 131 K C 0.268 176.936 176.600 0.114 0.000 1.053 131 K CA 0.121 56.451 56.287 0.071 0.000 0.940 131 K CB 1.169 33.699 32.500 0.051 0.000 1.019 131 K HN 0.833 nan 8.250 nan 0.000 0.475 132 G N 2.358 111.237 108.800 0.131 0.000 2.692 132 G HA2 -0.128 3.882 3.960 0.083 0.000 0.686 132 G HA3 -0.128 3.882 3.960 0.083 0.000 0.686 132 G C -1.095 173.941 174.900 0.227 0.000 1.243 132 G CA -0.424 44.761 45.100 0.142 0.000 0.782 132 G HN 0.715 nan 8.290 nan 0.000 0.625 133 D N 0.311 120.785 120.400 0.123 0.000 2.494 133 D HA 0.647 5.337 4.640 0.083 0.000 0.259 133 D C 0.877 177.187 176.300 0.016 0.000 1.109 133 D CA -0.303 53.717 54.000 0.034 0.000 1.040 133 D CB 0.908 41.673 40.800 -0.058 0.000 1.175 133 D HN 0.862 nan 8.370 nan 0.000 0.584 134 K N 0.000 120.363 120.400 -0.061 0.000 2.780 134 K HA 0.000 4.370 4.320 0.083 0.000 0.191 134 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 134 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543