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 2v48_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 0.869 122.090 121.223 -0.003 0.000 5.820 2 L HA -0.327 4.013 4.340 -0.000 0.000 0.267 2 L C 0.956 177.821 176.870 -0.008 0.000 1.167 2 L CA 1.982 56.819 54.840 -0.005 0.000 1.356 2 L CB -1.445 40.611 42.059 -0.005 0.000 2.143 2 L HN 0.719 nan 8.230 nan 0.000 0.883 3 T N -6.286 108.262 114.554 -0.011 0.000 3.908 3 T HA 0.029 4.379 4.350 -0.000 0.000 0.282 3 T C -0.355 174.334 174.700 -0.018 0.000 0.854 3 T CA 0.242 62.333 62.100 -0.014 0.000 1.194 3 T CB 0.025 68.886 68.868 -0.012 0.000 0.975 3 T HN 0.637 nan 8.240 nan 0.000 0.426 4 D N 3.787 124.178 120.400 -0.014 0.000 2.485 4 D HA 0.514 5.154 4.640 -0.000 0.000 0.256 4 D C -2.025 174.272 176.300 -0.005 0.000 1.141 4 D CA -2.467 51.524 54.000 -0.014 0.000 0.942 4 D CB 1.553 42.345 40.800 -0.014 0.000 1.003 4 D HN 0.018 nan 8.370 nan 0.000 0.507 5 P HA -0.183 nan 4.420 nan 0.000 0.217 5 P C 1.079 178.391 177.300 0.020 0.000 1.148 5 P CA 0.687 63.792 63.100 0.009 0.000 0.834 5 P CB 0.272 31.978 31.700 0.011 0.000 0.783 6 I N 0.236 120.825 120.570 0.031 0.000 2.036 6 I HA -0.256 3.914 4.170 -0.000 0.000 0.231 6 I C 2.481 178.601 176.117 0.005 0.000 1.044 6 I CA 1.987 63.313 61.300 0.043 0.000 1.315 6 I CB -1.703 36.339 38.000 0.069 0.000 1.051 6 I HN -0.124 nan 8.210 nan 0.000 0.391 7 A N 0.184 123.001 122.820 -0.005 0.000 1.884 7 A HA -0.381 3.939 4.320 -0.000 0.000 0.219 7 A C 2.069 179.640 177.584 -0.021 0.000 1.197 7 A CA 2.582 54.606 52.037 -0.021 0.000 0.637 7 A CB -1.414 17.574 19.000 -0.019 0.000 0.827 7 A HN 0.617 nan 8.150 nan 0.000 0.450 8 D N -0.780 119.614 120.400 -0.011 0.000 2.248 8 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 8 D C 1.844 178.138 176.300 -0.010 0.000 1.011 8 D CA 2.648 56.644 54.000 -0.006 0.000 0.868 8 D CB -0.274 40.528 40.800 0.002 0.000 0.931 8 D HN 0.548 nan 8.370 nan 0.000 0.449 9 M N -0.469 119.124 119.600 -0.011 0.000 2.074 9 M HA -0.048 4.432 4.480 -0.000 0.000 0.258 9 M C 2.209 178.482 176.300 -0.046 0.000 1.083 9 M CA 1.360 56.648 55.300 -0.021 0.000 1.128 9 M CB -0.205 32.383 32.600 -0.020 0.000 1.301 9 M HN 0.187 nan 8.290 nan 0.000 0.417 10 L N -0.528 120.660 121.223 -0.058 0.000 2.270 10 L HA -0.201 4.139 4.340 -0.000 0.000 0.217 10 L C 2.086 178.902 176.870 -0.089 0.000 1.107 10 L CA 1.455 56.240 54.840 -0.091 0.000 0.772 10 L CB -1.922 40.078 42.059 -0.099 0.000 0.902 10 L HN 0.411 nan 8.230 nan 0.000 0.439 11 T N -0.517 114.000 114.554 -0.062 0.000 2.770 11 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 11 T C 2.105 176.773 174.700 -0.054 0.000 1.039 11 T CA 1.014 63.082 62.100 -0.055 0.000 1.142 11 T CB -0.088 68.759 68.868 -0.036 0.000 0.868 11 T HN 0.328 nan 8.240 nan 0.000 0.435 12 R N 0.645 121.118 120.500 -0.045 0.000 2.070 12 R HA -0.024 4.315 4.340 -0.000 0.000 0.233 12 R C 2.435 178.703 176.300 -0.054 0.000 1.137 12 R CA 1.206 57.281 56.100 -0.041 0.000 0.945 12 R CB -0.561 29.722 30.300 -0.028 0.000 0.845 12 R HN 0.289 nan 8.270 nan 0.000 0.430 13 I N 0.973 121.503 120.570 -0.067 0.000 2.185 13 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 13 I C 2.404 178.459 176.117 -0.103 0.000 1.088 13 I CA 1.488 62.736 61.300 -0.087 0.000 1.347 13 I CB -1.136 36.798 38.000 -0.110 0.000 1.041 13 I HN 0.245 nan 8.210 nan 0.000 0.415 14 R N 0.769 121.203 120.500 -0.109 0.000 2.159 14 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 14 R C 1.933 178.180 176.300 -0.088 0.000 1.131 14 R CA 1.201 57.231 56.100 -0.115 0.000 0.982 14 R CB 0.033 30.269 30.300 -0.107 0.000 0.868 14 R HN 0.496 nan 8.270 nan 0.000 0.453 15 N N 0.219 118.877 118.700 -0.069 0.000 2.278 15 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 15 N C 1.722 177.208 175.510 -0.040 0.000 1.023 15 N CA 1.079 54.095 53.050 -0.057 0.000 0.862 15 N CB -0.382 38.077 38.487 -0.047 0.000 1.003 15 N HN 0.156 nan 8.380 nan 0.000 0.431 16 A N 1.208 124.013 122.820 -0.025 0.000 1.954 16 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 16 A C 2.098 179.741 177.584 0.098 0.000 1.199 16 A CA 2.490 54.541 52.037 0.023 0.000 0.657 16 A CB -1.450 17.552 19.000 0.002 0.000 0.823 16 A HN 0.595 nan 8.150 nan 0.000 0.463 17 T N -5.068 109.505 114.554 0.032 0.000 5.611 17 T HA 0.253 4.603 4.350 -0.000 0.000 0.362 17 T C 1.271 175.968 174.700 -0.005 0.000 0.956 17 T CA 0.836 63.000 62.100 0.106 0.000 0.994 17 T CB -0.140 68.694 68.868 -0.057 0.000 1.461 17 T HN 0.428 nan 8.240 nan 0.000 0.375 18 R N -0.510 119.906 120.500 -0.140 0.000 1.369 18 R HA -0.235 4.104 4.340 -0.000 0.000 0.056 18 R C 2.065 177.929 176.300 -0.725 0.000 0.958 18 R CA 2.603 58.505 56.100 -0.331 0.000 1.206 18 R CB -2.398 27.787 30.300 -0.192 0.000 0.475 18 R HN 0.959 nan 8.270 nan 0.000 0.479 19 V N -3.162 116.476 119.914 -0.461 0.000 3.041 19 V HA 0.092 4.212 4.120 -0.000 0.000 0.260 19 V C 0.115 175.968 176.094 -0.402 0.000 1.105 19 V CA 1.167 63.209 62.300 -0.429 0.000 1.125 19 V CB -0.671 31.053 31.823 -0.165 0.000 0.730 19 V HN 0.565 nan 8.190 nan 0.000 0.479 20 Y N -0.739 119.547 120.300 -0.024 0.000 3.081 20 Y HA -0.123 4.426 4.550 -0.000 0.000 0.167 20 Y C 0.489 176.187 175.900 -0.337 0.000 1.809 20 Y CA 0.679 58.533 58.100 -0.411 0.000 1.121 20 Y CB -2.201 35.937 38.460 -0.537 0.000 1.518 20 Y HN 0.674 nan 8.280 nan 0.000 0.409 21 K N 0.371 120.826 120.400 0.090 0.000 2.090 21 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 21 K C 1.209 177.912 176.600 0.172 0.000 0.995 21 K CA -0.119 56.218 56.287 0.084 0.000 0.914 21 K CB 1.368 33.912 32.500 0.073 0.000 1.057 21 K HN 0.155 nan 8.250 nan 0.000 0.462 22 E N 1.263 121.528 120.200 0.108 0.000 1.963 22 E HA -0.165 4.185 4.350 -0.000 0.000 0.215 22 E C -0.335 176.380 176.600 0.191 0.000 0.993 22 E CA 2.040 58.527 56.400 0.145 0.000 0.880 22 E CB -0.145 29.613 29.700 0.097 0.000 0.811 22 E HN 0.625 nan 8.360 nan 0.000 0.539 23 S N -2.492 113.269 115.700 0.101 0.000 2.618 23 S HA 0.615 5.084 4.470 -0.000 0.000 0.277 23 S C -0.269 174.307 174.600 -0.040 0.000 1.138 23 S CA -0.391 57.823 58.200 0.022 0.000 0.844 23 S CB 1.688 64.824 63.200 -0.107 0.000 1.127 23 S HN 0.320 nan 8.310 nan 0.000 0.474 24 T N -0.368 114.141 114.554 -0.075 0.000 2.870 24 T HA 0.704 5.054 4.350 -0.000 0.000 0.277 24 T C -2.034 172.600 174.700 -0.110 0.000 1.000 24 T CA -0.510 61.545 62.100 -0.076 0.000 0.982 24 T CB 0.839 69.678 68.868 -0.049 0.000 1.249 24 T HN 0.815 nan 8.240 nan 0.000 0.589 25 D N 0.991 121.340 120.400 -0.086 0.000 2.411 25 D HA 0.356 4.995 4.640 -0.000 0.000 0.239 25 D C -0.690 175.641 176.300 0.052 0.000 1.307 25 D CA -0.469 53.498 54.000 -0.056 0.000 0.930 25 D CB 0.879 41.601 40.800 -0.130 0.000 1.395 25 D HN 0.381 nan 8.370 nan 0.000 0.536 26 V N 1.647 121.611 119.914 0.084 0.000 2.924 26 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 26 V C -2.194 174.043 176.094 0.239 0.000 1.073 26 V CA -1.651 60.731 62.300 0.136 0.000 1.098 26 V CB 1.270 33.124 31.823 0.051 0.000 1.000 26 V HN 0.279 nan 8.190 nan 0.000 0.484 27 P HA 0.242 nan 4.420 nan 0.000 0.271 27 P C -0.622 176.647 177.300 -0.053 0.000 1.218 27 P CA 0.081 63.137 63.100 -0.072 0.000 0.780 27 P CB 0.572 32.148 31.700 -0.208 0.000 0.901 28 A N 2.571 125.337 122.820 -0.089 0.000 2.504 28 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 28 A C 0.385 177.951 177.584 -0.030 0.000 1.100 28 A CA 0.968 52.985 52.037 -0.032 0.000 0.786 28 A CB -0.488 18.495 19.000 -0.030 0.000 1.050 28 A HN 0.547 nan 8.150 nan 0.000 0.512 29 S N -0.972 114.726 115.700 -0.004 0.000 2.757 29 S HA 0.104 4.573 4.470 -0.000 0.000 0.318 29 S C 0.434 175.054 174.600 0.033 0.000 0.688 29 S CA 0.257 58.467 58.200 0.016 0.000 0.693 29 S CB -0.073 63.142 63.200 0.025 0.000 0.951 29 S HN 1.080 nan 8.310 nan 0.000 0.564 30 R N 2.622 123.149 120.500 0.045 0.000 2.171 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 30 R C 1.894 178.228 176.300 0.057 0.000 1.116 30 R CA 2.754 58.883 56.100 0.047 0.000 0.901 30 R CB -0.720 29.619 30.300 0.065 0.000 0.850 30 R HN 0.718 nan 8.270 nan 0.000 0.431 31 F N 1.624 121.550 119.950 -0.040 0.000 2.176 31 F HA -0.315 4.212 4.527 -0.000 0.000 0.301 31 F C 2.019 177.781 175.800 -0.064 0.000 1.071 31 F CA 1.970 59.943 58.000 -0.045 0.000 1.289 31 F CB -0.041 38.938 39.000 -0.035 0.000 1.028 31 F HN 0.127 nan 8.300 nan 0.000 0.494 32 K N 0.153 120.578 120.400 0.041 0.000 2.009 32 K HA -0.224 4.095 4.320 -0.000 0.000 0.210 32 K C 1.972 178.446 176.600 -0.210 0.000 1.049 32 K CA 2.036 58.285 56.287 -0.062 0.000 0.929 32 K CB -0.394 32.091 32.500 -0.024 0.000 0.714 32 K HN 0.408 nan 8.250 nan 0.000 0.440 33 E N 0.804 120.870 120.200 -0.222 0.000 2.068 33 E HA -0.253 4.096 4.350 -0.000 0.000 0.207 33 E C 1.900 178.287 176.600 -0.355 0.000 1.032 33 E CA 1.380 57.558 56.400 -0.369 0.000 0.839 33 E CB -0.195 29.332 29.700 -0.288 0.000 0.758 33 E HN 0.262 nan 8.360 nan 0.000 0.457 34 E N 0.678 120.689 120.200 -0.315 0.000 2.113 34 E HA -0.249 4.101 4.350 -0.000 0.000 0.210 34 E C 2.208 178.614 176.600 -0.323 0.000 1.040 34 E CA 1.352 57.553 56.400 -0.331 0.000 0.847 34 E CB -0.513 28.895 29.700 -0.488 0.000 0.755 34 E HN 0.385 nan 8.360 nan 0.000 0.459 35 I N 0.834 121.176 120.570 -0.380 0.000 2.090 35 I HA -0.232 3.938 4.170 -0.000 0.000 0.236 35 I C 2.770 178.775 176.117 -0.187 0.000 1.064 35 I CA 0.987 62.128 61.300 -0.267 0.000 1.324 35 I CB -1.792 36.066 38.000 -0.236 0.000 1.044 35 I HN 0.050 nan 8.210 nan 0.000 0.399 36 L N 0.480 121.572 121.223 -0.218 0.000 1.987 36 L HA -0.317 4.023 4.340 -0.000 0.000 0.230 36 L C 2.886 179.676 176.870 -0.134 0.000 1.089 36 L CA 2.246 56.969 54.840 -0.195 0.000 0.802 36 L CB -1.005 40.833 42.059 -0.370 0.000 0.905 36 L HN 0.283 nan 8.230 nan 0.000 0.441 37 R N 0.594 120.971 120.500 -0.205 0.000 2.249 37 R HA -0.276 4.064 4.340 -0.000 0.000 0.229 37 R C 2.301 178.596 176.300 -0.007 0.000 1.104 37 R CA 2.813 58.871 56.100 -0.070 0.000 0.876 37 R CB -0.654 29.594 30.300 -0.086 0.000 0.871 37 R HN 0.301 nan 8.270 nan 0.000 0.426 38 I N 0.759 121.308 120.570 -0.034 0.000 2.087 38 I HA -0.367 3.803 4.170 -0.000 0.000 0.240 38 I C 2.586 178.746 176.117 0.071 0.000 1.054 38 I CA 1.354 62.658 61.300 0.007 0.000 1.311 38 I CB -0.691 37.297 38.000 -0.020 0.000 1.024 38 I HN 0.352 nan 8.210 nan 0.000 0.402 39 L N 1.319 122.574 121.223 0.054 0.000 1.957 39 L HA -0.314 4.026 4.340 -0.000 0.000 0.228 39 L C 2.600 179.624 176.870 0.257 0.000 1.086 39 L CA 2.635 57.556 54.840 0.135 0.000 0.796 39 L CB -1.083 40.977 42.059 0.002 0.000 0.900 39 L HN 0.297 nan 8.230 nan 0.000 0.439 40 A N -0.579 122.335 122.820 0.157 0.000 1.855 40 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 40 A C 2.423 180.075 177.584 0.114 0.000 1.191 40 A CA 1.709 53.845 52.037 0.166 0.000 0.613 40 A CB -0.804 18.294 19.000 0.163 0.000 0.829 40 A HN 0.604 nan 8.150 nan 0.000 0.442 41 R N -0.203 120.352 120.500 0.092 0.000 2.388 41 R HA -0.153 4.186 4.340 -0.000 0.000 0.233 41 R C -0.035 176.273 176.300 0.012 0.000 1.156 41 R CA 1.581 57.713 56.100 0.053 0.000 1.036 41 R CB -0.138 30.193 30.300 0.051 0.000 0.847 41 R HN 0.369 nan 8.270 nan 0.000 0.483 42 E N -0.251 119.947 120.200 -0.003 0.000 2.496 42 E HA 0.116 4.466 4.350 -0.000 0.000 0.202 42 E C 0.335 176.765 176.600 -0.282 0.000 1.021 42 E CA 0.378 56.712 56.400 -0.109 0.000 1.015 42 E CB 0.884 30.536 29.700 -0.080 0.000 1.102 42 E HN 0.557 nan 8.360 nan 0.000 0.452 43 G N 0.901 109.603 108.800 -0.164 0.000 2.147 43 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.244 43 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.244 43 G C 0.557 175.337 174.900 -0.200 0.000 1.005 43 G CA 0.244 45.239 45.100 -0.175 0.000 0.713 43 G HN 0.297 nan 8.290 nan 0.000 0.515 44 F N 0.022 119.979 119.950 0.012 0.000 2.262 44 F HA 0.429 4.956 4.527 -0.000 0.000 0.292 44 F C 1.493 177.272 175.800 -0.034 0.000 1.081 44 F CA 0.947 58.941 58.000 -0.009 0.000 1.355 44 F CB 0.179 39.170 39.000 -0.014 0.000 1.069 44 F HN 0.412 nan 8.300 nan 0.000 0.506 45 I N -4.653 116.023 120.570 0.176 0.000 2.841 45 I HA 0.323 4.493 4.170 -0.000 0.000 0.298 45 I C 0.444 176.630 176.117 0.114 0.000 1.304 45 I CA -1.373 59.989 61.300 0.103 0.000 1.019 45 I CB 1.634 39.680 38.000 0.077 0.000 1.282 45 I HN -0.223 nan 8.210 nan 0.000 0.432 46 K N 2.469 122.934 120.400 0.108 0.000 2.049 46 K HA 0.122 4.442 4.320 -0.000 0.000 0.219 46 K C 0.880 177.554 176.600 0.125 0.000 1.056 46 K CA 2.212 58.557 56.287 0.097 0.000 0.946 46 K CB -0.496 32.059 32.500 0.091 0.000 0.723 46 K HN 1.050 nan 8.250 nan 0.000 0.453 47 G N -1.848 107.097 108.800 0.242 0.000 2.325 47 G HA2 0.370 4.330 3.960 -0.000 0.000 0.295 47 G HA3 0.370 4.330 3.960 -0.000 0.000 0.295 47 G C -1.924 173.266 174.900 0.484 0.000 1.274 47 G CA -0.425 44.854 45.100 0.297 0.000 0.857 47 G HN 0.266 nan 8.290 nan 0.000 0.499 48 Y N -0.956 119.513 120.300 0.281 0.000 2.728 48 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 48 Y C -0.976 175.049 175.900 0.208 0.000 1.234 48 Y CA -0.500 57.704 58.100 0.174 0.000 1.070 48 Y CB 1.730 40.227 38.460 0.061 0.000 1.300 48 Y HN 1.083 nan 8.280 nan 0.000 0.467 49 E N 0.021 120.238 120.200 0.029 0.000 2.935 49 E HA 0.301 4.651 4.350 -0.000 0.000 0.321 49 E C -1.782 174.887 176.600 0.114 0.000 1.070 49 E CA -1.184 55.169 56.400 -0.078 0.000 0.882 49 E CB 0.801 30.495 29.700 -0.010 0.000 1.224 49 E HN 0.813 nan 8.360 nan 0.000 0.445 50 R N 0.824 121.401 120.500 0.128 0.000 2.873 50 R HA 0.378 4.718 4.340 -0.000 0.000 0.267 50 R C 0.641 176.996 176.300 0.091 0.000 1.009 50 R CA 0.491 56.665 56.100 0.124 0.000 1.152 50 R CB 0.115 30.475 30.300 0.100 0.000 1.047 50 R HN 0.540 nan 8.270 nan 0.000 0.470 51 V N -2.951 117.021 119.914 0.096 0.000 3.076 51 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 51 V C -1.455 174.698 176.094 0.098 0.000 1.461 51 V CA -0.846 61.509 62.300 0.091 0.000 1.029 51 V CB 2.356 34.236 31.823 0.095 0.000 1.061 51 V HN 0.780 nan 8.190 nan 0.000 0.474 52 D N -0.774 119.690 120.400 0.106 0.000 2.312 52 D HA 0.520 5.160 4.640 -0.000 0.000 0.229 52 D C -1.435 174.935 176.300 0.118 0.000 1.337 52 D CA -0.088 53.975 54.000 0.104 0.000 0.964 52 D CB 1.585 42.424 40.800 0.064 0.000 1.456 52 D HN 0.619 nan 8.370 nan 0.000 0.547 53 V N 4.256 124.290 119.914 0.199 0.000 2.217 53 V HA 0.343 4.463 4.120 -0.000 0.000 0.264 53 V C -0.100 176.090 176.094 0.159 0.000 1.107 53 V CA -0.568 61.831 62.300 0.166 0.000 0.913 53 V CB 0.612 32.527 31.823 0.152 0.000 1.153 53 V HN 0.753 nan 8.190 nan 0.000 0.469 54 D N 3.297 123.752 120.400 0.091 0.000 2.798 54 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 54 D C 1.218 177.553 176.300 0.058 0.000 1.092 54 D CA 0.889 54.930 54.000 0.069 0.000 0.727 54 D CB -1.151 39.694 40.800 0.075 0.000 1.087 54 D HN 1.126 nan 8.370 nan 0.000 0.437 55 G N 0.306 109.135 108.800 0.049 0.000 2.175 55 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.265 55 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.265 55 G C 0.252 175.163 174.900 0.018 0.000 0.979 55 G CA 0.917 46.034 45.100 0.029 0.000 0.663 55 G HN 0.447 nan 8.290 nan 0.000 0.533 56 K N 1.579 122.007 120.400 0.047 0.000 2.299 56 K HA 0.363 4.682 4.320 -0.000 0.000 0.268 56 K C -2.437 174.159 176.600 -0.008 0.000 1.075 56 K CA -1.770 54.510 56.287 -0.011 0.000 0.936 56 K CB 1.936 34.490 32.500 0.091 0.000 1.228 56 K HN 0.071 nan 8.250 nan 0.000 0.454 57 P HA -0.013 nan 4.420 nan 0.000 0.260 57 P C -0.806 176.439 177.300 -0.092 0.000 1.651 57 P CA 0.066 63.147 63.100 -0.031 0.000 1.139 57 P CB 0.088 31.772 31.700 -0.027 0.000 1.756 58 Y N 2.503 122.809 120.300 0.010 0.000 2.786 58 Y HA 0.411 4.961 4.550 -0.000 0.000 0.466 58 Y C 1.283 177.191 175.900 0.015 0.000 1.433 58 Y CA -0.196 57.907 58.100 0.005 0.000 1.983 58 Y CB 0.306 38.762 38.460 -0.007 0.000 1.771 58 Y HN 0.068 nan 8.280 nan 0.000 0.667 59 L N 1.029 122.389 121.223 0.228 0.000 2.596 59 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 59 L C -0.949 175.953 176.870 0.054 0.000 0.962 59 L CA -0.750 54.169 54.840 0.132 0.000 0.891 59 L CB 1.527 43.647 42.059 0.100 0.000 1.248 59 L HN 0.341 nan 8.230 nan 0.000 0.410 60 R N 2.745 123.240 120.500 -0.008 0.000 2.609 60 R HA 0.211 4.551 4.340 -0.000 0.000 0.271 60 R C -0.627 175.464 176.300 -0.349 0.000 1.403 60 R CA -0.226 55.728 56.100 -0.245 0.000 1.138 60 R CB 0.237 30.320 30.300 -0.362 0.000 1.142 60 R HN 0.249 nan 8.270 nan 0.000 0.559 61 V N 5.869 125.659 119.914 -0.207 0.000 2.372 61 V HA 0.085 4.205 4.120 -0.000 0.000 0.261 61 V C 0.032 176.025 176.094 -0.169 0.000 1.055 61 V CA -0.442 61.801 62.300 -0.095 0.000 0.930 61 V CB -0.097 31.710 31.823 -0.027 0.000 1.031 61 V HN 0.407 nan 8.190 nan 0.000 0.479 62 Y N 4.629 124.976 120.300 0.079 0.000 2.319 62 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 62 Y C 0.760 176.689 175.900 0.048 0.000 1.133 62 Y CA -0.528 57.610 58.100 0.063 0.000 1.265 62 Y CB 0.457 38.949 38.460 0.053 0.000 1.218 62 Y HN 0.356 nan 8.280 nan 0.000 0.508 63 L N 2.321 123.663 121.223 0.198 0.000 2.603 63 L HA 0.228 4.568 4.340 -0.000 0.000 0.173 63 L C 0.028 176.918 176.870 0.033 0.000 1.087 63 L CA -0.016 54.855 54.840 0.051 0.000 1.011 63 L CB -0.015 42.108 42.059 0.107 0.000 1.695 63 L HN 0.735 nan 8.230 nan 0.000 0.494 64 K N -0.303 120.010 120.400 -0.145 0.000 2.244 64 K HA 0.191 4.511 4.320 -0.000 0.000 0.376 64 K C -1.912 174.589 176.600 -0.165 0.000 1.563 64 K CA -0.283 55.985 56.287 -0.031 0.000 1.147 64 K CB 0.113 32.617 32.500 0.006 0.000 1.404 64 K HN 0.261 nan 8.250 nan 0.000 0.479 65 Y N 0.533 120.859 120.300 0.042 0.000 2.654 65 Y HA 0.675 5.225 4.550 -0.000 0.000 0.328 65 Y C 1.363 177.258 175.900 -0.008 0.000 1.174 65 Y CA -0.005 58.106 58.100 0.017 0.000 1.293 65 Y CB 0.846 39.306 38.460 0.001 0.000 1.464 65 Y HN 0.533 nan 8.280 nan 0.000 0.559 66 G N 0.197 109.086 108.800 0.148 0.000 2.525 66 G HA2 0.492 4.452 3.960 -0.000 0.000 0.287 66 G HA3 0.492 4.452 3.960 -0.000 0.000 0.287 66 G C -2.464 172.452 174.900 0.026 0.000 1.350 66 G CA -1.251 43.891 45.100 0.070 0.000 1.039 66 G HN 0.390 nan 8.290 nan 0.000 0.513 67 P HA 0.322 nan 4.420 nan 0.000 0.293 67 P C -0.035 177.236 177.300 -0.048 0.000 1.304 67 P CA -0.691 62.400 63.100 -0.014 0.000 0.767 67 P CB 0.999 32.700 31.700 0.000 0.000 1.247 68 R N -0.071 120.400 120.500 -0.049 0.000 3.160 68 R HA 0.247 4.587 4.340 -0.000 0.000 0.266 68 R C 0.597 176.871 176.300 -0.043 0.000 1.167 68 R CA 0.713 56.776 56.100 -0.062 0.000 1.124 68 R CB 0.114 30.386 30.300 -0.047 0.000 1.034 68 R HN 0.494 nan 8.270 nan 0.000 0.536 69 R N -1.014 119.465 120.500 -0.036 0.000 2.766 69 R HA 0.339 4.679 4.340 -0.000 0.000 0.270 69 R C -1.134 175.159 176.300 -0.012 0.000 1.035 69 R CA -0.979 55.110 56.100 -0.018 0.000 0.911 69 R CB 1.298 31.588 30.300 -0.016 0.000 1.243 69 R HN 0.417 nan 8.270 nan 0.000 0.460 70 Q N 0.173 119.972 119.800 -0.002 0.000 2.377 70 Q HA 0.603 4.943 4.340 -0.000 0.000 0.271 70 Q C 0.152 176.155 176.000 0.004 0.000 1.077 70 Q CA -0.090 55.713 55.803 -0.000 0.000 0.820 70 Q CB 2.171 30.910 28.738 0.002 0.000 1.347 70 Q HN 0.857 nan 8.270 nan 0.000 0.444 71 G N 2.024 110.826 108.800 0.004 0.000 2.660 71 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.247 71 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.247 71 G C -2.647 172.257 174.900 0.008 0.000 1.328 71 G CA -1.117 43.987 45.100 0.007 0.000 0.884 71 G HN 0.465 nan 8.290 nan 0.000 0.531 72 P HA 0.394 nan 4.420 nan 0.000 0.269 72 P C 0.044 177.354 177.300 0.017 0.000 1.215 72 P CA 1.097 64.205 63.100 0.012 0.000 0.780 72 P CB 0.476 32.185 31.700 0.014 0.000 0.898 73 D N 1.436 121.848 120.400 0.019 0.000 2.812 73 D HA -0.110 4.530 4.640 -0.000 0.000 0.237 73 D C -1.748 174.563 176.300 0.018 0.000 1.162 73 D CA -0.026 53.991 54.000 0.028 0.000 0.740 73 D CB -0.681 40.145 40.800 0.042 0.000 1.000 73 D HN 0.240 nan 8.370 nan 0.000 0.416 74 P HA 0.090 nan 4.420 nan 0.000 0.218 74 P C -0.306 176.958 177.300 -0.060 0.000 1.793 74 P CA 0.011 63.098 63.100 -0.022 0.000 0.941 74 P CB -0.252 31.435 31.700 -0.022 0.000 1.919 75 R N 2.589 123.052 120.500 -0.061 0.000 2.294 75 R HA 0.350 4.690 4.340 -0.000 0.000 0.319 75 R C -2.105 174.017 176.300 -0.297 0.000 0.984 75 R CA -2.377 53.604 56.100 -0.198 0.000 0.861 75 R CB 0.748 31.056 30.300 0.012 0.000 1.104 75 R HN 0.214 nan 8.270 nan 0.000 0.451 76 P HA -0.224 nan 4.420 nan 0.000 0.264 76 P C -0.602 176.605 177.300 -0.155 0.000 1.156 76 P CA 0.652 63.567 63.100 -0.307 0.000 0.756 76 P CB 0.543 32.016 31.700 -0.379 0.000 0.764 77 E N 3.529 123.718 120.200 -0.017 0.000 2.265 77 E HA -0.023 4.327 4.350 -0.000 0.000 0.272 77 E C 0.206 176.835 176.600 0.049 0.000 1.067 77 E CA -0.464 55.978 56.400 0.070 0.000 0.900 77 E CB 0.342 30.114 29.700 0.121 0.000 1.017 77 E HN 0.298 nan 8.360 nan 0.000 0.431 78 Q N 2.264 122.079 119.800 0.026 0.000 2.450 78 Q HA -0.076 4.264 4.340 -0.000 0.000 0.294 78 Q C 0.785 176.531 176.000 -0.423 0.000 1.129 78 Q CA 0.243 55.981 55.803 -0.109 0.000 0.970 78 Q CB 1.120 29.754 28.738 -0.173 0.000 1.294 78 Q HN 0.535 nan 8.270 nan 0.000 0.453 79 V N 1.172 120.910 119.914 -0.293 0.000 2.581 79 V HA 0.018 4.138 4.120 -0.000 0.000 0.240 79 V C 1.096 177.136 176.094 -0.089 0.000 1.054 79 V CA 0.809 63.023 62.300 -0.143 0.000 1.076 79 V CB 0.262 32.061 31.823 -0.040 0.000 0.748 79 V HN 0.574 nan 8.190 nan 0.000 0.474 80 I N 0.724 121.175 120.570 -0.198 0.000 2.325 80 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 80 I C 1.090 177.025 176.117 -0.304 0.000 1.128 80 I CA -0.197 60.981 61.300 -0.203 0.000 1.261 80 I CB 0.269 38.074 38.000 -0.324 0.000 1.529 80 I HN 0.356 nan 8.210 nan 0.000 0.557 81 H N 1.187 120.117 119.070 -0.233 0.000 2.518 81 H HA -0.120 4.436 4.556 -0.000 0.000 0.294 81 H C 0.238 175.179 175.328 -0.644 0.000 1.083 81 H CA 1.106 56.938 56.048 -0.360 0.000 1.264 81 H CB -0.303 29.283 29.762 -0.294 0.000 1.370 81 H HN 0.563 nan 8.280 nan 0.000 0.560 82 H N -1.511 117.020 119.070 -0.898 0.000 3.156 82 H HA 0.340 4.896 4.556 -0.000 0.000 0.319 82 H C -2.134 172.798 175.328 -0.661 0.000 1.067 82 H CA -1.253 54.244 56.048 -0.919 0.000 1.417 82 H CB 0.430 29.337 29.762 -1.425 0.000 2.050 82 H HN 0.058 nan 8.280 nan 0.000 0.473 83 I N 4.567 124.627 120.570 -0.850 0.000 2.529 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.284 83 I C -1.507 174.283 176.117 -0.546 0.000 1.088 83 I CA -0.248 60.678 61.300 -0.623 0.000 1.062 83 I CB 0.986 38.741 38.000 -0.409 0.000 1.218 83 I HN 0.671 nan 8.210 nan 0.000 0.442 84 R N 6.221 126.431 120.500 -0.484 0.000 2.534 84 R HA 0.636 4.976 4.340 -0.000 0.000 0.301 84 R C -0.527 175.712 176.300 -0.102 0.000 0.961 84 R CA -0.760 55.214 56.100 -0.210 0.000 0.871 84 R CB 1.349 31.618 30.300 -0.051 0.000 1.170 84 R HN 0.737 nan 8.270 nan 0.000 0.446 85 R N 3.830 124.292 120.500 -0.064 0.000 2.679 85 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 85 R C 0.107 176.396 176.300 -0.018 0.000 1.076 85 R CA -0.194 55.882 56.100 -0.040 0.000 1.160 85 R CB 0.503 30.785 30.300 -0.030 0.000 1.054 85 R HN 0.621 nan 8.270 nan 0.000 0.507 86 I N 0.150 120.709 120.570 -0.019 0.000 4.987 86 I HA 0.028 4.198 4.170 -0.000 0.000 0.240 86 I C 0.519 176.618 176.117 -0.031 0.000 0.946 86 I CA 0.259 61.549 61.300 -0.016 0.000 2.026 86 I CB -1.269 36.721 38.000 -0.018 0.000 1.509 86 I HN 0.574 nan 8.210 nan 0.000 0.472 87 S N 3.723 119.387 115.700 -0.060 0.000 2.611 87 S HA -0.015 4.455 4.470 -0.000 0.000 0.317 87 S C 0.251 174.817 174.600 -0.057 0.000 1.208 87 S CA 0.066 58.213 58.200 -0.088 0.000 1.217 87 S CB -0.787 62.310 63.200 -0.171 0.000 1.085 87 S HN 0.133 nan 8.310 nan 0.000 0.529 88 K N 5.461 125.840 120.400 -0.035 0.000 2.090 88 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 88 K C -1.477 175.111 176.600 -0.021 0.000 1.004 88 K CA -2.195 54.078 56.287 -0.023 0.000 0.919 88 K CB 0.415 32.909 32.500 -0.011 0.000 1.045 88 K HN 0.319 nan 8.250 nan 0.000 0.471 89 P HA -0.145 nan 4.420 nan 0.000 0.225 89 P C 0.882 178.181 177.300 -0.002 0.000 1.148 89 P CA 1.202 64.294 63.100 -0.014 0.000 0.779 89 P CB 0.229 31.919 31.700 -0.016 0.000 0.780 90 G N -0.249 108.551 108.800 0.000 0.000 2.447 90 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.211 90 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.211 90 G C 0.956 175.865 174.900 0.015 0.000 1.184 90 G CA -0.122 44.983 45.100 0.007 0.000 0.813 90 G HN 0.187 nan 8.290 nan 0.000 0.540 91 R N 1.193 121.700 120.500 0.011 0.000 2.278 91 R HA 0.276 4.616 4.340 -0.000 0.000 0.322 91 R C -0.441 175.863 176.300 0.008 0.000 1.058 91 R CA -0.675 55.436 56.100 0.019 0.000 0.991 91 R CB 0.371 30.679 30.300 0.014 0.000 1.140 91 R HN 0.045 nan 8.270 nan 0.000 0.518 92 R N 2.459 122.982 120.500 0.039 0.000 2.390 92 R HA 0.261 4.601 4.340 -0.000 0.000 0.291 92 R C -0.380 175.895 176.300 -0.041 0.000 1.070 92 R CA -0.550 55.545 56.100 -0.008 0.000 1.014 92 R CB 1.119 31.518 30.300 0.165 0.000 1.007 92 R HN 0.207 nan 8.270 nan 0.000 0.466 93 V N 4.198 123.958 119.914 -0.257 0.000 2.513 93 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 93 V C -0.824 174.993 176.094 -0.462 0.000 1.035 93 V CA -0.749 61.439 62.300 -0.186 0.000 0.889 93 V CB 1.209 32.966 31.823 -0.110 0.000 0.988 93 V HN 0.568 nan 8.190 nan 0.000 0.440 94 Y N 2.668 122.976 120.300 0.012 0.000 2.442 94 Y HA 0.683 5.233 4.550 -0.000 0.000 0.344 94 Y C -0.141 175.767 175.900 0.013 0.000 0.976 94 Y CA -1.078 57.029 58.100 0.013 0.000 1.040 94 Y CB 2.411 40.876 38.460 0.009 0.000 1.228 94 Y HN 0.501 nan 8.280 nan 0.000 0.451 95 V N -0.231 119.761 119.914 0.130 0.000 2.483 95 V HA 0.820 4.940 4.120 -0.000 0.000 0.297 95 V C 0.106 176.249 176.094 0.081 0.000 1.027 95 V CA -0.819 61.531 62.300 0.083 0.000 0.855 95 V CB 1.357 33.206 31.823 0.044 0.000 0.995 95 V HN 0.977 nan 8.190 nan 0.000 0.424 96 G N 2.962 111.803 108.800 0.067 0.000 2.915 96 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 96 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 96 G C 0.661 175.585 174.900 0.039 0.000 0.837 96 G CA 0.464 45.595 45.100 0.052 0.000 1.752 96 G HN 1.897 nan 8.290 nan 0.000 0.526 97 V N 2.408 122.345 119.914 0.038 0.000 0.653 97 V HA -0.492 3.628 4.120 -0.000 0.000 0.092 97 V C 2.572 178.680 176.094 0.024 0.000 1.285 97 V CA 3.451 65.769 62.300 0.029 0.000 3.217 97 V CB -1.248 30.589 31.823 0.024 0.000 0.450 97 V HN 0.748 nan 8.190 nan 0.000 0.444 98 K N -0.008 120.405 120.400 0.021 0.000 2.228 98 K HA -0.260 4.060 4.320 -0.000 0.000 0.205 98 K C 1.848 178.459 176.600 0.018 0.000 1.045 98 K CA 2.182 58.479 56.287 0.017 0.000 0.931 98 K CB -0.347 32.163 32.500 0.016 0.000 0.727 98 K HN 0.851 nan 8.250 nan 0.000 0.458 99 E N 0.805 121.019 120.200 0.024 0.000 2.208 99 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 99 E C 0.484 177.096 176.600 0.021 0.000 0.988 99 E CA 0.020 56.435 56.400 0.024 0.000 0.828 99 E CB -0.089 29.632 29.700 0.034 0.000 0.763 99 E HN 0.267 nan 8.360 nan 0.000 0.478 100 I N 3.344 123.926 120.570 0.021 0.000 3.017 100 I HA -0.097 4.072 4.170 -0.000 0.000 0.310 100 I C -1.806 174.319 176.117 0.013 0.000 1.220 100 I CA -0.670 60.640 61.300 0.017 0.000 1.450 100 I CB -0.188 37.823 38.000 0.018 0.000 1.317 100 I HN -0.003 nan 8.210 nan 0.000 0.570 101 P HA 0.454 nan 4.420 nan 0.000 0.287 101 P C -1.512 175.790 177.300 0.003 0.000 1.292 101 P CA -1.106 61.997 63.100 0.005 0.000 0.879 101 P CB 1.306 33.009 31.700 0.006 0.000 1.214 102 R N 0.166 120.662 120.500 -0.007 0.000 2.265 102 R HA 0.433 4.773 4.340 -0.000 0.000 0.328 102 R C -0.500 175.782 176.300 -0.030 0.000 0.969 102 R CA -0.706 55.387 56.100 -0.013 0.000 0.832 102 R CB 0.757 31.046 30.300 -0.019 0.000 1.139 102 R HN 0.155 nan 8.270 nan 0.000 0.457 103 V N 4.791 124.694 119.914 -0.017 0.000 2.403 103 V HA 0.060 4.180 4.120 -0.000 0.000 0.265 103 V C 0.766 176.797 176.094 -0.105 0.000 1.034 103 V CA -0.068 62.205 62.300 -0.044 0.000 1.036 103 V CB 0.156 32.003 31.823 0.040 0.000 1.032 103 V HN 0.733 nan 8.190 nan 0.000 0.478 104 R N 4.375 124.748 120.500 -0.211 0.000 3.267 104 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 104 R C 0.771 176.990 176.300 -0.134 0.000 0.993 104 R CA 0.563 56.511 56.100 -0.253 0.000 0.670 104 R CB -1.469 28.634 30.300 -0.328 0.000 1.125 104 R HN 0.744 nan 8.270 nan 0.000 0.434 105 R N -1.403 119.037 120.500 -0.099 0.000 3.531 105 R HA -0.217 4.123 4.340 -0.000 0.000 0.280 105 R C 1.087 177.363 176.300 -0.041 0.000 1.130 105 R CA 1.778 57.840 56.100 -0.063 0.000 0.757 105 R CB -1.938 28.325 30.300 -0.062 0.000 1.218 105 R HN 1.304 nan 8.270 nan 0.000 0.454 106 G N -0.171 108.610 108.800 -0.032 0.000 2.234 106 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.260 106 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.260 106 G C 0.808 175.708 174.900 -0.000 0.000 0.987 106 G CA 0.549 45.642 45.100 -0.011 0.000 0.625 106 G HN 0.446 nan 8.290 nan 0.000 0.532 107 L N 0.709 121.926 121.223 -0.010 0.000 2.131 107 L HA 0.346 4.686 4.340 -0.000 0.000 0.210 107 L C 1.800 178.706 176.870 0.060 0.000 1.092 107 L CA 2.030 56.875 54.840 0.008 0.000 0.759 107 L CB -0.467 41.585 42.059 -0.012 0.000 0.903 107 L HN 0.453 nan 8.230 nan 0.000 0.435 108 G N -0.699 108.147 108.800 0.077 0.000 2.736 108 G HA2 0.395 4.355 3.960 -0.000 0.000 0.229 108 G HA3 0.395 4.355 3.960 -0.000 0.000 0.229 108 G C -0.934 174.081 174.900 0.192 0.000 1.380 108 G CA -0.408 44.813 45.100 0.202 0.000 1.040 108 G HN 0.139 nan 8.290 nan 0.000 0.568 109 I N -1.461 119.266 120.570 0.262 0.000 2.934 109 I HA 0.680 4.849 4.170 -0.000 0.000 0.306 109 I C -1.145 175.057 176.117 0.142 0.000 1.110 109 I CA -1.405 60.017 61.300 0.204 0.000 1.019 109 I CB 2.316 40.497 38.000 0.302 0.000 1.227 109 I HN 0.607 nan 8.210 nan 0.000 0.434 110 A N 7.933 130.808 122.820 0.092 0.000 2.605 110 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 110 A C -0.724 176.883 177.584 0.038 0.000 1.216 110 A CA -0.476 51.595 52.037 0.057 0.000 0.742 110 A CB 0.156 19.182 19.000 0.043 0.000 1.170 110 A HN 0.587 nan 8.150 nan 0.000 0.443 111 I N 2.392 122.975 120.570 0.023 0.000 2.696 111 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 111 I C -0.041 176.076 176.117 0.001 0.000 1.129 111 I CA -0.210 61.090 61.300 -0.000 0.000 1.410 111 I CB 0.964 38.946 38.000 -0.031 0.000 1.399 111 I HN 0.691 nan 8.210 nan 0.000 0.579 112 L N 2.254 123.478 121.223 0.001 0.000 3.002 112 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 112 L C -0.737 176.162 176.870 0.049 0.000 0.997 112 L CA -0.532 54.323 54.840 0.026 0.000 0.961 112 L CB 1.287 43.354 42.059 0.014 0.000 1.502 112 L HN 0.454 nan 8.230 nan 0.000 0.408 113 S N -0.470 115.288 115.700 0.097 0.000 2.707 113 S HA 0.922 5.392 4.470 -0.000 0.000 0.276 113 S C -0.403 174.251 174.600 0.090 0.000 1.179 113 S CA 0.563 58.843 58.200 0.134 0.000 0.992 113 S CB 1.164 64.501 63.200 0.227 0.000 1.030 113 S HN 1.381 nan 8.310 nan 0.000 0.554 114 T N -0.468 114.143 114.554 0.095 0.000 2.927 114 T HA 0.237 4.587 4.350 -0.000 0.000 0.350 114 T C 1.055 175.798 174.700 0.071 0.000 1.746 114 T CA 0.159 62.306 62.100 0.077 0.000 1.081 114 T CB 0.175 69.077 68.868 0.058 0.000 1.551 114 T HN 0.951 nan 8.240 nan 0.000 0.489 115 S N 2.329 118.066 115.700 0.062 0.000 2.414 115 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 115 S C 0.610 175.237 174.600 0.045 0.000 1.079 115 S CA 1.279 59.509 58.200 0.050 0.000 1.087 115 S CB -0.561 62.663 63.200 0.039 0.000 0.927 115 S HN 0.697 nan 8.310 nan 0.000 0.456 116 K N 1.445 121.870 120.400 0.041 0.000 2.463 116 K HA 0.560 4.880 4.320 -0.000 0.000 0.255 116 K C 0.128 176.748 176.600 0.033 0.000 0.942 116 K CA -0.044 56.264 56.287 0.035 0.000 0.814 116 K CB 1.646 34.162 32.500 0.027 0.000 1.122 116 K HN 0.492 nan 8.250 nan 0.000 0.425 117 G N 0.665 109.484 108.800 0.032 0.000 2.825 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.684 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.684 117 G C -0.743 174.170 174.900 0.022 0.000 1.528 117 G CA -0.932 44.181 45.100 0.021 0.000 0.963 117 G HN 0.347 nan 8.290 nan 0.000 0.577 118 V N 3.082 122.991 119.914 -0.008 0.000 2.350 118 V HA 0.702 4.822 4.120 -0.000 0.000 0.285 118 V C 0.954 177.025 176.094 -0.037 0.000 1.014 118 V CA 0.060 62.342 62.300 -0.031 0.000 0.831 118 V CB 0.501 32.246 31.823 -0.129 0.000 1.000 118 V HN 0.976 nan 8.190 nan 0.000 0.433 119 L N 2.504 123.719 121.223 -0.013 0.000 2.307 119 L HA 0.919 5.259 4.340 -0.000 0.000 0.252 119 L C 0.201 177.074 176.870 0.005 0.000 1.191 119 L CA -0.839 53.998 54.840 -0.005 0.000 1.206 119 L CB 1.778 43.841 42.059 0.005 0.000 1.687 119 L HN 0.519 nan 8.230 nan 0.000 0.520 120 T N -3.506 111.058 114.554 0.016 0.000 2.952 120 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 120 T C 0.644 175.360 174.700 0.027 0.000 1.024 120 T CA -0.016 62.102 62.100 0.029 0.000 1.029 120 T CB 1.243 70.136 68.868 0.041 0.000 1.094 120 T HN 0.770 nan 8.240 nan 0.000 0.515 121 D N 0.476 120.896 120.400 0.033 0.000 2.397 121 D HA -0.208 4.432 4.640 -0.000 0.000 0.219 121 D C 1.282 177.595 176.300 0.022 0.000 0.975 121 D CA 0.985 55.001 54.000 0.027 0.000 0.940 121 D CB 0.026 40.844 40.800 0.030 0.000 0.884 121 D HN 0.692 nan 8.370 nan 0.000 0.505 122 R N -0.437 120.076 120.500 0.021 0.000 2.412 122 R HA 0.170 4.510 4.340 -0.000 0.000 0.212 122 R C 2.029 178.338 176.300 0.014 0.000 0.878 122 R CA -0.060 56.050 56.100 0.016 0.000 1.022 122 R CB 0.297 30.606 30.300 0.014 0.000 1.265 122 R HN 0.129 nan 8.270 nan 0.000 0.620 123 E N 1.654 121.863 120.200 0.016 0.000 2.047 123 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 123 E C 1.977 178.585 176.600 0.014 0.000 0.987 123 E CA 1.327 57.735 56.400 0.013 0.000 0.799 123 E CB -0.027 29.680 29.700 0.012 0.000 0.752 123 E HN 0.281 nan 8.360 nan 0.000 0.449 124 A N 1.641 124.471 122.820 0.017 0.000 1.929 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 124 A C 2.114 179.709 177.584 0.018 0.000 1.176 124 A CA 1.274 53.322 52.037 0.019 0.000 0.628 124 A CB -0.420 18.593 19.000 0.022 0.000 0.816 124 A HN 0.073 nan 8.150 nan 0.000 0.444 125 R N 0.191 120.702 120.500 0.017 0.000 2.103 125 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 125 R C 2.341 178.649 176.300 0.013 0.000 1.132 125 R CA 2.225 58.334 56.100 0.015 0.000 0.925 125 R CB -0.377 29.931 30.300 0.013 0.000 0.842 125 R HN 0.527 nan 8.270 nan 0.000 0.430 126 K N 0.392 120.799 120.400 0.012 0.000 2.000 126 K HA -0.206 4.114 4.320 -0.000 0.000 0.218 126 K C 2.131 178.737 176.600 0.011 0.000 1.053 126 K CA 1.828 58.121 56.287 0.010 0.000 0.946 126 K CB -0.430 32.075 32.500 0.009 0.000 0.723 126 K HN 0.281 nan 8.250 nan 0.000 0.446 127 L N 1.040 122.270 121.223 0.012 0.000 2.081 127 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 127 L C 0.519 177.397 176.870 0.014 0.000 1.080 127 L CA 2.314 57.162 54.840 0.013 0.000 0.754 127 L CB -1.740 40.328 42.059 0.015 0.000 0.893 127 L HN 0.710 nan 8.230 nan 0.000 0.433 128 G N -1.004 107.805 108.800 0.015 0.000 2.815 128 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.234 128 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.234 128 G C 0.129 175.040 174.900 0.019 0.000 0.971 128 G CA 0.611 45.721 45.100 0.016 0.000 1.124 128 G HN 0.858 nan 8.290 nan 0.000 0.435 129 V N -0.112 119.817 119.914 0.024 0.000 5.994 129 V HA 1.000 5.120 4.120 -0.000 0.000 0.089 129 V C 1.455 177.571 176.094 0.036 0.000 0.983 129 V CA 0.963 63.280 62.300 0.029 0.000 1.023 129 V CB 0.441 32.282 31.823 0.031 0.000 1.609 129 V HN 2.720 nan 8.190 nan 0.000 0.642 130 G N -1.442 107.383 108.800 0.042 0.000 2.355 130 G HA2 0.591 4.551 3.960 -0.000 0.000 0.619 130 G HA3 0.591 4.551 3.960 -0.000 0.000 0.619 130 G C -0.180 174.761 174.900 0.069 0.000 1.337 130 G CA 0.177 45.309 45.100 0.052 0.000 0.993 130 G HN 2.557 nan 8.290 nan 0.000 0.599 131 G N -1.300 107.551 108.800 0.084 0.000 2.327 131 G HA2 0.553 4.512 3.960 -0.000 0.000 0.291 131 G HA3 0.553 4.512 3.960 -0.000 0.000 0.291 131 G C -0.885 174.037 174.900 0.037 0.000 1.290 131 G CA 0.205 45.369 45.100 0.107 0.000 0.857 131 G HN 1.047 nan 8.290 nan 0.000 0.520 132 E N 0.125 120.300 120.200 -0.042 0.000 2.383 132 E HA 0.096 4.446 4.350 -0.000 0.000 0.257 132 E C -0.143 176.367 176.600 -0.150 0.000 1.079 132 E CA -0.339 55.872 56.400 -0.316 0.000 0.934 132 E CB 0.582 30.086 29.700 -0.326 0.000 0.978 132 E HN 0.411 nan 8.360 nan 0.000 0.462 133 L N 7.757 128.885 121.223 -0.158 0.000 2.505 133 L HA -0.034 4.305 4.340 -0.000 0.000 0.279 133 L C 1.403 178.236 176.870 -0.062 0.000 1.211 133 L CA -0.348 54.449 54.840 -0.071 0.000 1.059 133 L CB 0.005 42.031 42.059 -0.054 0.000 1.340 133 L HN 0.718 nan 8.230 nan 0.000 0.447 134 I N 2.439 122.996 120.570 -0.021 0.000 2.087 134 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 134 I C 1.085 177.197 176.117 -0.008 0.000 1.054 134 I CA 1.498 62.804 61.300 0.010 0.000 1.311 134 I CB -0.960 37.082 38.000 0.070 0.000 1.024 134 I HN 0.803 nan 8.210 nan 0.000 0.402 135 C N -1.149 118.145 119.300 -0.010 0.000 3.167 135 C HA 0.578 5.038 4.460 -0.000 0.000 0.348 135 C C -1.294 173.692 174.990 -0.007 0.000 1.394 135 C CA -1.114 57.893 59.018 -0.018 0.000 1.204 135 C CB 1.262 28.976 27.740 -0.042 0.000 1.467 135 C HN 0.497 nan 8.230 nan 0.000 0.446 136 E N 0.478 120.677 120.200 -0.001 0.000 2.392 136 E HA 0.905 5.255 4.350 -0.000 0.000 0.269 136 E C -0.786 175.829 176.600 0.025 0.000 0.924 136 E CA -0.758 55.670 56.400 0.046 0.000 0.784 136 E CB 1.469 31.227 29.700 0.097 0.000 1.292 136 E HN 1.418 nan 8.360 nan 0.000 0.447 137 V N -0.946 119.026 119.914 0.097 0.000 3.181 137 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 137 V C -1.055 175.253 176.094 0.356 0.000 1.214 137 V CA -0.793 61.498 62.300 -0.014 0.000 1.053 137 V CB 1.567 33.137 31.823 -0.422 0.000 1.069 137 V HN 1.015 nan 8.190 nan 0.000 0.441 138 W N 0.000 121.282 121.300 -0.030 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.497 57.345 0.254 0.000 1.226 138 W CB 0.000 29.577 29.460 0.195 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535