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 1ut7_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSHXMGIQET DPLTQLSLPP GFRFYPTDEE LMVQYLCRKA AGYDFSLQLI DATA SEQUENCE AEIDLYKFDP WVLPNKALFG EKEWYFFSPR DXXXXXXXXP NRVAGSGYWK DATA SEQUENCE ATGTDKIIST EGQRVGIKKA LVFYIGKAPK GTKTNWIMHE YRLIEPSXXX DATA SEQUENCE XXXXXDDWVL CRIYKKQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.927 174.900 0.045 0.000 0.946 -3 G CA 0.000 45.118 45.100 0.030 0.000 0.502 -2 S N -0.082 115.642 115.700 0.040 0.000 2.559 -2 S HA 0.210 4.680 4.470 -0.000 0.000 0.282 -2 S C 0.569 175.221 174.600 0.087 0.000 1.336 -2 S CA -0.098 58.136 58.200 0.057 0.000 1.037 -2 S CB -0.135 63.087 63.200 0.035 0.000 0.853 -2 S HN 0.637 nan 8.310 nan 0.000 0.523 2 G N 2.610 111.102 108.800 -0.514 0.000 2.616 2 G HA2 0.655 4.615 3.960 -0.000 0.000 0.268 2 G HA3 0.655 4.615 3.960 -0.000 0.000 0.268 2 G C -0.207 174.634 174.900 -0.099 0.000 1.213 2 G CA -0.553 44.407 45.100 -0.233 0.000 0.926 2 G HN 0.526 nan 8.290 nan 0.000 0.523 3 I N -0.201 120.353 120.570 -0.026 0.000 2.532 3 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 3 I C 0.350 176.466 176.117 -0.001 0.000 1.014 3 I CA -0.086 61.207 61.300 -0.012 0.000 1.340 3 I CB 1.495 39.498 38.000 0.006 0.000 1.422 3 I HN 0.464 nan 8.210 nan 0.000 0.528 4 Q N 5.583 125.381 119.800 -0.003 0.000 2.607 4 Q HA 0.186 4.526 4.340 -0.000 0.000 0.247 4 Q C -0.212 175.792 176.000 0.006 0.000 1.033 4 Q CA -0.525 55.278 55.803 0.001 0.000 0.769 4 Q CB 0.852 29.587 28.738 -0.006 0.000 1.169 4 Q HN 0.705 nan 8.270 nan 0.000 0.508 5 E N 1.275 121.482 120.200 0.012 0.000 2.408 5 E HA 0.118 4.467 4.350 -0.000 0.000 0.259 5 E C -0.867 175.741 176.600 0.014 0.000 1.110 5 E CA -0.072 56.337 56.400 0.015 0.000 0.929 5 E CB 0.841 30.553 29.700 0.020 0.000 0.971 5 E HN 0.150 nan 8.360 nan 0.000 0.438 6 T N 2.201 116.764 114.554 0.015 0.000 2.756 6 T HA 0.096 4.445 4.350 -0.000 0.000 0.290 6 T C -0.939 173.774 174.700 0.021 0.000 0.985 6 T CA -0.534 61.575 62.100 0.015 0.000 0.955 6 T CB 0.794 69.670 68.868 0.013 0.000 0.930 6 T HN 0.409 nan 8.240 nan 0.000 0.451 7 D N 4.932 125.343 120.400 0.018 0.000 2.339 7 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 7 D C -1.132 175.173 176.300 0.009 0.000 1.183 7 D CA -2.358 51.655 54.000 0.022 0.000 0.859 7 D CB 1.546 42.355 40.800 0.015 0.000 1.067 7 D HN 0.147 nan 8.370 nan 0.000 0.484 8 P HA -0.084 nan 4.420 nan 0.000 0.223 8 P C 1.561 178.828 177.300 -0.054 0.000 1.151 8 P CA 0.579 63.681 63.100 0.003 0.000 0.787 8 P CB 0.509 32.234 31.700 0.043 0.000 0.788 9 L N -0.099 121.066 121.223 -0.097 0.000 2.131 9 L HA -0.061 4.278 4.340 -0.000 0.000 0.206 9 L C 2.720 179.525 176.870 -0.107 0.000 1.087 9 L CA 2.118 56.856 54.840 -0.170 0.000 0.767 9 L CB -1.627 40.288 42.059 -0.240 0.000 0.917 9 L HN 0.108 nan 8.230 nan 0.000 0.441 10 T N -2.243 112.272 114.554 -0.064 0.000 2.867 10 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 10 T C 1.741 176.416 174.700 -0.042 0.000 1.057 10 T CA 1.144 63.217 62.100 -0.046 0.000 1.136 10 T CB -0.378 68.475 68.868 -0.025 0.000 0.874 10 T HN 0.515 nan 8.240 nan 0.000 0.466 11 Q N 1.049 120.827 119.800 -0.036 0.000 2.369 11 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 11 Q C 2.077 178.053 176.000 -0.040 0.000 0.963 11 Q CA 0.818 56.604 55.803 -0.029 0.000 0.894 11 Q CB -0.615 28.114 28.738 -0.014 0.000 0.965 11 Q HN 0.511 nan 8.270 nan 0.000 0.475 12 L N 0.727 121.913 121.223 -0.062 0.000 2.554 12 L HA 0.098 4.438 4.340 -0.000 0.000 0.226 12 L C 0.316 177.127 176.870 -0.099 0.000 1.137 12 L CA -0.162 54.630 54.840 -0.081 0.000 0.863 12 L CB -0.017 41.977 42.059 -0.109 0.000 0.985 12 L HN 0.066 nan 8.230 nan 0.000 0.451 13 S N 1.263 116.911 115.700 -0.086 0.000 3.484 13 S HA -0.162 4.308 4.470 -0.000 0.000 0.384 13 S C 0.275 174.797 174.600 -0.131 0.000 0.932 13 S CA 0.155 58.301 58.200 -0.090 0.000 1.293 13 S CB -1.363 61.791 63.200 -0.077 0.000 0.919 13 S HN 0.260 nan 8.310 nan 0.000 0.540 14 L N 2.027 123.170 121.223 -0.134 0.000 2.361 14 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 14 L C -1.515 175.295 176.870 -0.099 0.000 1.113 14 L CA -1.699 53.041 54.840 -0.168 0.000 0.849 14 L CB 0.338 42.323 42.059 -0.125 0.000 1.155 14 L HN 0.160 nan 8.230 nan 0.000 0.452 15 P HA 0.136 nan 4.420 nan 0.000 0.269 15 P C -2.448 174.962 177.300 0.183 0.000 1.209 15 P CA -0.963 62.159 63.100 0.037 0.000 0.776 15 P CB -0.147 31.590 31.700 0.061 0.000 0.876 16 P HA 0.096 nan 4.420 nan 0.000 0.266 16 P C 1.012 178.395 177.300 0.139 0.000 1.195 16 P CA 1.092 64.256 63.100 0.107 0.000 0.768 16 P CB 0.171 31.907 31.700 0.060 0.000 0.838 17 G N 1.298 110.149 108.800 0.085 0.000 2.254 17 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.225 17 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.225 17 G C -0.033 174.829 174.900 -0.064 0.000 1.003 17 G CA -0.601 44.495 45.100 -0.007 0.000 0.622 17 G HN 0.408 nan 8.290 nan 0.000 0.507 18 F N 2.399 122.344 119.950 -0.008 0.000 2.456 18 F HA 0.691 5.218 4.527 -0.000 0.000 0.358 18 F C 1.276 177.065 175.800 -0.019 0.000 1.095 18 F CA 0.193 58.188 58.000 -0.008 0.000 1.216 18 F CB 0.811 39.793 39.000 -0.030 0.000 1.125 18 F HN 0.059 nan 8.300 nan 0.000 0.549 19 R N 2.187 122.766 120.500 0.133 0.000 2.837 19 R HA 0.374 4.714 4.340 -0.000 0.000 0.271 19 R C -1.607 174.713 176.300 0.034 0.000 0.993 19 R CA -1.139 54.983 56.100 0.036 0.000 0.931 19 R CB 1.886 32.196 30.300 0.017 0.000 1.206 19 R HN 0.425 nan 8.270 nan 0.000 0.474 20 F N 2.412 122.197 119.950 -0.276 0.000 2.405 20 F HA 0.280 4.807 4.527 -0.000 0.000 0.358 20 F C -1.016 174.532 175.800 -0.419 0.000 1.151 20 F CA -0.413 57.440 58.000 -0.245 0.000 1.161 20 F CB 0.166 39.097 39.000 -0.114 0.000 1.245 20 F HN 0.381 nan 8.300 nan 0.000 0.545 21 Y N 6.447 126.534 120.300 -0.355 0.000 2.511 21 Y HA 0.307 4.857 4.550 -0.000 0.000 0.356 21 Y C -2.097 173.553 175.900 -0.418 0.000 1.002 21 Y CA -2.475 55.427 58.100 -0.330 0.000 1.127 21 Y CB -0.121 38.241 38.460 -0.163 0.000 1.137 21 Y HN 0.430 nan 8.280 nan 0.000 0.652 22 P HA 0.164 nan 4.420 nan 0.000 0.275 22 P C 0.218 177.392 177.300 -0.210 0.000 1.228 22 P CA -0.153 62.658 63.100 -0.482 0.000 0.786 22 P CB 1.507 32.693 31.700 -0.858 0.000 0.927 23 T N -1.141 113.350 114.554 -0.105 0.000 2.766 23 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 23 T C 0.918 175.609 174.700 -0.014 0.000 1.024 23 T CA -0.363 61.719 62.100 -0.030 0.000 1.018 23 T CB 0.358 69.224 68.868 -0.004 0.000 1.002 23 T HN 0.243 nan 8.240 nan 0.000 0.532 24 D N -0.085 120.356 120.400 0.068 0.000 2.144 24 D HA -0.104 4.535 4.640 -0.000 0.000 0.199 24 D C 1.850 178.213 176.300 0.105 0.000 0.984 24 D CA 1.305 55.395 54.000 0.150 0.000 0.834 24 D CB -0.243 40.722 40.800 0.275 0.000 0.955 24 D HN 0.876 nan 8.370 nan 0.000 0.465 25 E N 0.804 121.053 120.200 0.082 0.000 2.077 25 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 25 E C 1.709 178.350 176.600 0.068 0.000 0.989 25 E CA 0.954 57.399 56.400 0.075 0.000 0.800 25 E CB 0.128 29.861 29.700 0.055 0.000 0.746 25 E HN 0.291 nan 8.360 nan 0.000 0.452 26 E N 0.356 120.588 120.200 0.053 0.000 2.077 26 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 26 E C 2.272 178.976 176.600 0.174 0.000 0.989 26 E CA 1.087 57.544 56.400 0.095 0.000 0.800 26 E CB -0.053 29.692 29.700 0.075 0.000 0.746 26 E HN 0.316 nan 8.360 nan 0.000 0.452 27 L N 0.187 121.438 121.223 0.047 0.000 2.046 27 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 27 L C 2.509 179.442 176.870 0.104 0.000 1.077 27 L CA 0.668 55.506 54.840 -0.003 0.000 0.747 27 L CB -0.285 41.511 42.059 -0.438 0.000 0.896 27 L HN 0.254 nan 8.230 nan 0.000 0.432 28 M N -1.019 118.639 119.600 0.098 0.000 2.099 28 M HA -0.123 4.356 4.480 -0.000 0.000 0.262 28 M C 2.280 178.668 176.300 0.147 0.000 1.067 28 M CA 1.564 56.957 55.300 0.156 0.000 1.124 28 M CB -0.786 31.911 32.600 0.163 0.000 1.353 28 M HN 0.088 nan 8.290 nan 0.000 0.410 29 V N -0.338 119.644 119.914 0.112 0.000 2.426 29 V HA -0.120 3.999 4.120 -0.000 0.000 0.242 29 V C 2.341 178.456 176.094 0.035 0.000 1.036 29 V CA 1.067 63.408 62.300 0.068 0.000 1.044 29 V CB -0.538 31.311 31.823 0.043 0.000 0.688 29 V HN 0.390 nan 8.190 nan 0.000 0.462 30 Q N -1.401 118.430 119.800 0.052 0.000 2.331 30 Q HA 0.010 4.349 4.340 -0.000 0.000 0.203 30 Q C 1.732 177.585 176.000 -0.245 0.000 0.944 30 Q CA 1.349 57.124 55.803 -0.047 0.000 0.892 30 Q CB 0.063 28.786 28.738 -0.025 0.000 0.983 30 Q HN 0.739 nan 8.270 nan 0.000 0.482 31 Y N -1.049 119.360 120.300 0.183 0.000 2.583 31 Y HA 0.010 4.560 4.550 -0.000 0.000 0.270 31 Y C 1.883 177.955 175.900 0.287 0.000 1.113 31 Y CA -0.093 58.150 58.100 0.238 0.000 1.307 31 Y CB -0.346 38.245 38.460 0.217 0.000 1.369 31 Y HN -0.032 nan 8.280 nan 0.000 0.506 32 L N -0.190 121.291 121.223 0.430 0.000 2.027 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 32 L C 2.463 179.453 176.870 0.200 0.000 1.074 32 L CA 1.638 56.720 54.840 0.403 0.000 0.745 32 L CB -1.048 41.236 42.059 0.376 0.000 0.898 32 L HN 0.525 nan 8.230 nan 0.000 0.433 33 C N -0.102 119.286 119.300 0.146 0.000 2.446 33 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 33 C C 2.947 177.967 174.990 0.050 0.000 1.275 33 C CA 0.726 59.798 59.018 0.089 0.000 1.727 33 C CB -0.833 26.950 27.740 0.072 0.000 2.010 33 C HN 0.516 nan 8.230 nan 0.000 0.486 34 R N 0.366 120.864 120.500 -0.004 0.000 2.189 34 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 34 R C 2.318 178.613 176.300 -0.009 0.000 1.074 34 R CA 1.134 57.218 56.100 -0.028 0.000 0.991 34 R CB -0.312 29.804 30.300 -0.307 0.000 0.883 34 R HN 0.633 nan 8.270 nan 0.000 0.457 35 K N 1.009 121.360 120.400 -0.081 0.000 2.057 35 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 35 K C 1.967 178.494 176.600 -0.121 0.000 1.049 35 K CA 1.531 57.696 56.287 -0.203 0.000 0.931 35 K CB -0.105 32.089 32.500 -0.510 0.000 0.714 35 K HN 0.113 nan 8.250 nan 0.000 0.440 36 A N 0.695 123.497 122.820 -0.031 0.000 1.972 36 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 36 A C 2.186 179.779 177.584 0.016 0.000 1.169 36 A CA 1.699 53.749 52.037 0.021 0.000 0.635 36 A CB -0.603 18.433 19.000 0.060 0.000 0.810 36 A HN 0.494 nan 8.150 nan 0.000 0.446 37 A N -1.916 120.929 122.820 0.043 0.000 2.218 37 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 37 A C 1.718 179.243 177.584 -0.097 0.000 1.168 37 A CA 1.166 53.224 52.037 0.036 0.000 0.804 37 A CB -0.768 18.354 19.000 0.203 0.000 0.834 37 A HN 1.881 nan 8.150 nan 0.000 0.482 38 G N -1.886 106.858 108.800 -0.093 0.000 2.149 38 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 38 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 38 G C -0.169 174.583 174.900 -0.247 0.000 1.018 38 G CA 0.031 45.031 45.100 -0.167 0.000 0.728 38 G HN 0.387 nan 8.290 nan 0.000 0.508 39 Y N 0.716 120.865 120.300 -0.250 0.000 2.526 39 Y HA 0.235 4.784 4.550 -0.000 0.000 0.330 39 Y C 1.759 177.431 175.900 -0.381 0.000 1.156 39 Y CA 0.335 58.236 58.100 -0.332 0.000 1.419 39 Y CB 0.761 38.911 38.460 -0.517 0.000 1.250 39 Y HN 0.254 nan 8.280 nan 0.000 0.540 40 D N 3.269 123.604 120.400 -0.109 0.000 2.177 40 D HA -0.315 4.325 4.640 -0.000 0.000 0.189 40 D C 1.954 178.226 176.300 -0.047 0.000 1.002 40 D CA 2.429 56.399 54.000 -0.050 0.000 0.845 40 D CB -0.236 40.586 40.800 0.036 0.000 0.960 40 D HN 0.557 nan 8.370 nan 0.000 0.447 41 F N 0.518 120.495 119.950 0.045 0.000 2.161 41 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 41 F C 2.635 178.483 175.800 0.081 0.000 1.089 41 F CA 1.459 59.480 58.000 0.034 0.000 1.282 41 F CB -1.277 37.721 39.000 -0.003 0.000 1.010 41 F HN -0.047 nan 8.300 nan 0.000 0.485 42 S N 0.883 116.124 115.700 -0.766 0.000 2.359 42 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 42 S C 1.927 176.552 174.600 0.041 0.000 1.035 42 S CA 1.520 59.532 58.200 -0.313 0.000 1.018 42 S CB -0.568 62.314 63.200 -0.531 0.000 0.876 42 S HN 0.328 nan 8.310 nan 0.000 0.448 43 L N 0.938 122.106 121.223 -0.091 0.000 2.141 43 L HA 0.110 4.450 4.340 -0.000 0.000 0.209 43 L C 2.432 179.315 176.870 0.022 0.000 1.094 43 L CA 1.562 56.366 54.840 -0.060 0.000 0.763 43 L CB -0.766 41.231 42.059 -0.104 0.000 0.908 43 L HN 0.272 nan 8.230 nan 0.000 0.437 44 Q N -1.832 118.000 119.800 0.054 0.000 2.396 44 Q HA 0.190 4.530 4.340 -0.000 0.000 0.209 44 Q C 2.002 178.058 176.000 0.094 0.000 0.906 44 Q CA 0.527 56.368 55.803 0.063 0.000 0.927 44 Q CB 0.300 29.071 28.738 0.056 0.000 1.069 44 Q HN 0.374 nan 8.270 nan 0.000 0.523 45 L N -0.827 120.482 121.223 0.142 0.000 2.416 45 L HA 0.288 4.627 4.340 -0.000 0.000 0.216 45 L C 0.111 176.997 176.870 0.027 0.000 1.098 45 L CA 0.315 55.237 54.840 0.137 0.000 0.840 45 L CB 0.541 42.683 42.059 0.139 0.000 0.981 45 L HN 0.044 nan 8.230 nan 0.000 0.462 46 I N -0.019 120.558 120.570 0.012 0.000 2.466 46 I HA 0.374 4.543 4.170 -0.000 0.000 0.289 46 I C 0.023 176.133 176.117 -0.011 0.000 1.026 46 I CA -0.613 60.592 61.300 -0.158 0.000 1.078 46 I CB 1.923 39.708 38.000 -0.359 0.000 1.249 46 I HN -0.142 nan 8.210 nan 0.000 0.429 47 A N 5.598 128.372 122.820 -0.077 0.000 2.388 47 A HA 0.355 4.675 4.320 -0.000 0.000 0.257 47 A C -0.039 177.640 177.584 0.158 0.000 1.095 47 A CA -0.277 51.793 52.037 0.054 0.000 0.791 47 A CB 0.200 19.240 19.000 0.068 0.000 1.029 47 A HN 0.750 nan 8.150 nan 0.000 0.489 48 E N 0.460 120.716 120.200 0.094 0.000 2.313 48 E HA 0.493 4.843 4.350 -0.000 0.000 0.276 48 E C -0.332 176.392 176.600 0.207 0.000 1.031 48 E CA 0.122 56.564 56.400 0.071 0.000 0.857 48 E CB 0.871 30.482 29.700 -0.149 0.000 1.040 48 E HN 0.615 nan 8.360 nan 0.000 0.408 49 I N -1.504 119.238 120.570 0.287 0.000 3.004 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.305 49 I C -1.152 175.134 176.117 0.281 0.000 1.312 49 I CA -1.224 60.212 61.300 0.227 0.000 0.992 49 I CB 2.176 40.196 38.000 0.033 0.000 1.282 49 I HN 0.161 nan 8.210 nan 0.000 0.449 50 D N 3.114 123.678 120.400 0.275 0.000 2.411 50 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 50 D C 0.532 176.960 176.300 0.215 0.000 1.156 50 D CA -0.230 53.913 54.000 0.239 0.000 0.874 50 D CB 1.392 42.293 40.800 0.167 0.000 1.034 50 D HN 0.673 nan 8.370 nan 0.000 0.502 51 L N 4.639 125.926 121.223 0.107 0.000 2.191 51 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 51 L C 1.098 177.866 176.870 -0.170 0.000 1.103 51 L CA 1.594 56.353 54.840 -0.135 0.000 0.769 51 L CB -0.549 41.286 42.059 -0.374 0.000 0.908 51 L HN 0.489 nan 8.230 nan 0.000 0.438 52 Y N -1.155 119.188 120.300 0.071 0.000 2.502 52 Y HA 0.040 4.589 4.550 -0.000 0.000 0.295 52 Y C 1.806 177.678 175.900 -0.046 0.000 1.193 52 Y CA 0.114 58.263 58.100 0.082 0.000 1.295 52 Y CB -0.169 38.347 38.460 0.093 0.000 1.059 52 Y HN 0.031 nan 8.280 nan 0.000 0.514 53 K N -0.097 120.211 120.400 -0.152 0.000 2.444 53 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 53 K C -0.750 175.339 176.600 -0.851 0.000 1.024 53 K CA 0.363 56.314 56.287 -0.560 0.000 1.077 53 K CB 0.061 32.018 32.500 -0.904 0.000 0.833 53 K HN 0.157 nan 8.250 nan 0.000 0.517 54 F N 0.557 120.392 119.950 -0.192 0.000 2.588 54 F HA 0.267 4.793 4.527 -0.000 0.000 0.314 54 F C 0.331 175.821 175.800 -0.517 0.000 1.069 54 F CA -1.424 56.370 58.000 -0.343 0.000 0.931 54 F CB 1.130 39.887 39.000 -0.405 0.000 1.260 54 F HN -0.226 nan 8.300 nan 0.000 0.465 55 D N 3.818 123.877 120.400 -0.568 0.000 2.382 55 D HA 0.110 4.749 4.640 -0.000 0.000 0.245 55 D C -1.544 173.938 176.300 -1.364 0.000 1.120 55 D CA -1.022 52.216 54.000 -1.270 0.000 0.890 55 D CB 1.319 40.943 40.800 -1.960 0.000 1.201 55 D HN 0.187 nan 8.370 nan 0.000 0.433 56 P HA -0.142 nan 4.420 nan 0.000 0.218 56 P C 1.361 177.709 177.300 -1.587 0.000 1.148 56 P CA 1.188 63.498 63.100 -1.318 0.000 0.822 56 P CB -0.148 30.758 31.700 -1.323 0.000 0.784 57 W N -0.656 119.794 121.300 -1.417 0.000 2.699 57 W HA 0.105 4.765 4.660 -0.000 0.000 0.249 57 W C 1.264 177.463 176.519 -0.533 0.000 1.280 57 W CA 0.083 56.856 57.345 -0.953 0.000 1.345 57 W CB -1.760 27.474 29.460 -0.377 0.000 1.128 57 W HN -0.314 nan 8.180 nan 0.000 0.642 58 V N 1.936 121.439 119.914 -0.685 0.000 2.951 58 V HA -0.176 3.944 4.120 -0.000 0.000 0.255 58 V C 2.320 178.105 176.094 -0.515 0.000 1.088 58 V CA 1.107 63.126 62.300 -0.469 0.000 1.109 58 V CB -0.542 31.014 31.823 -0.444 0.000 0.724 58 V HN 0.283 nan 8.190 nan 0.000 0.471 59 L N 0.100 120.949 121.223 -0.624 0.000 2.083 59 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 59 L C -0.042 176.564 176.870 -0.441 0.000 1.083 59 L CA 1.603 56.115 54.840 -0.547 0.000 0.752 59 L CB -1.770 39.984 42.059 -0.509 0.000 0.899 59 L HN 0.348 nan 8.230 nan 0.000 0.433 60 P HA -0.179 nan 4.420 nan 0.000 0.217 60 P C 0.865 177.861 177.300 -0.506 0.000 1.148 60 P CA 1.504 63.897 63.100 -1.177 0.000 0.828 60 P CB -0.252 30.674 31.700 -1.291 0.000 0.783 61 N N -0.824 117.677 118.700 -0.331 0.000 2.457 61 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 61 N C 1.165 176.584 175.510 -0.152 0.000 1.050 61 N CA 1.188 54.128 53.050 -0.184 0.000 0.906 61 N CB -0.762 37.637 38.487 -0.147 0.000 0.968 61 N HN 0.043 nan 8.380 nan 0.000 0.445 62 K N -0.065 120.225 120.400 -0.182 0.000 2.400 62 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 62 K C 0.424 177.078 176.600 0.088 0.000 1.033 62 K CA 0.168 56.392 56.287 -0.104 0.000 1.021 62 K CB 0.257 32.580 32.500 -0.295 0.000 0.808 62 K HN 0.310 nan 8.250 nan 0.000 0.505 63 A N 1.200 124.045 122.820 0.041 0.000 2.371 63 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 63 A C 1.273 178.789 177.584 -0.114 0.000 1.089 63 A CA -0.334 51.610 52.037 -0.156 0.000 0.794 63 A CB 0.311 19.201 19.000 -0.183 0.000 1.029 63 A HN 0.150 nan 8.150 nan 0.000 0.488 64 L N 0.484 121.586 121.223 -0.202 0.000 2.291 64 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 64 L C 0.294 177.247 176.870 0.137 0.000 1.120 64 L CA 0.907 55.731 54.840 -0.026 0.000 0.799 64 L CB -0.697 41.373 42.059 0.018 0.000 0.925 64 L HN 0.836 nan 8.230 nan 0.000 0.446 65 F N -2.580 117.371 119.950 0.002 0.000 2.877 65 F HA 0.767 5.293 4.527 -0.000 0.000 0.319 65 F C -0.413 175.470 175.800 0.139 0.000 1.174 65 F CA -0.814 57.213 58.000 0.046 0.000 0.903 65 F CB 0.876 39.855 39.000 -0.034 0.000 1.357 65 F HN -0.224 nan 8.300 nan 0.000 0.472 66 G N 0.601 109.599 108.800 0.330 0.000 2.397 66 G HA2 0.248 4.208 3.960 -0.000 0.000 0.453 66 G HA3 0.248 4.208 3.960 -0.000 0.000 0.453 66 G C -1.042 173.886 174.900 0.047 0.000 1.579 66 G CA -0.303 44.812 45.100 0.025 0.000 0.906 66 G HN 0.919 nan 8.290 nan 0.000 0.675 67 E N 0.308 120.427 120.200 -0.135 0.000 2.065 67 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 67 E C 1.607 178.104 176.600 -0.171 0.000 0.960 67 E CA 0.825 57.200 56.400 -0.041 0.000 0.824 67 E CB 0.317 30.005 29.700 -0.021 0.000 0.793 67 E HN 0.428 nan 8.360 nan 0.000 0.459 68 K N 0.328 120.452 120.400 -0.460 0.000 2.520 68 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 68 K C -0.736 175.295 176.600 -0.948 0.000 1.122 68 K CA -0.001 55.956 56.287 -0.550 0.000 1.045 68 K CB 1.062 33.449 32.500 -0.188 0.000 0.932 68 K HN 0.113 nan 8.250 nan 0.000 0.571 69 E N -0.112 119.316 120.200 -1.287 0.000 2.390 69 E HA 0.374 4.723 4.350 -0.000 0.000 0.277 69 E C -1.291 174.549 176.600 -1.266 0.000 0.939 69 E CA -1.071 54.711 56.400 -1.031 0.000 0.769 69 E CB 1.436 30.805 29.700 -0.552 0.000 1.251 69 E HN -0.069 nan 8.360 nan 0.000 0.450 70 W N 1.323 122.453 121.300 -0.284 0.000 3.022 70 W HA 0.402 5.061 4.660 -0.000 0.000 0.335 70 W C -1.319 174.779 176.519 -0.703 0.000 1.133 70 W CA -0.912 56.187 57.345 -0.411 0.000 1.219 70 W CB 1.712 31.048 29.460 -0.207 0.000 1.409 70 W HN 0.562 nan 8.180 nan 0.000 0.507 71 Y N 1.199 121.173 120.300 -0.543 0.000 2.429 71 Y HA 0.631 5.181 4.550 -0.000 0.000 0.342 71 Y C -0.443 174.857 175.900 -1.000 0.000 1.004 71 Y CA -0.831 56.941 58.100 -0.547 0.000 1.075 71 Y CB 1.762 39.969 38.460 -0.422 0.000 1.214 71 Y HN 0.091 nan 8.280 nan 0.000 0.455 72 F N 1.131 121.024 119.950 -0.095 0.000 2.631 72 F HA 0.521 5.048 4.527 -0.000 0.000 0.308 72 F C -1.328 174.346 175.800 -0.210 0.000 1.097 72 F CA -1.235 56.681 58.000 -0.139 0.000 0.952 72 F CB 1.329 40.298 39.000 -0.051 0.000 1.307 72 F HN 0.172 nan 8.300 nan 0.000 0.450 73 F N 1.228 121.298 119.950 0.200 0.000 2.408 73 F HA 0.604 5.131 4.527 -0.000 0.000 0.344 73 F C 0.361 176.382 175.800 0.368 0.000 1.112 73 F CA -0.465 57.637 58.000 0.170 0.000 1.096 73 F CB 1.771 40.619 39.000 -0.253 0.000 1.129 73 F HN 0.306 nan 8.300 nan 0.000 0.486 74 S N 3.793 119.935 115.700 0.738 0.000 2.548 74 S HA 0.643 5.113 4.470 -0.000 0.000 0.286 74 S C -2.919 172.032 174.600 0.586 0.000 1.098 74 S CA -2.005 56.577 58.200 0.636 0.000 0.930 74 S CB 1.659 65.077 63.200 0.363 0.000 1.070 74 S HN 0.161 nan 8.310 nan 0.000 0.480 75 P HA 0.143 nan 4.420 nan 0.000 0.264 75 P C -0.796 176.497 177.300 -0.012 0.000 1.193 75 P CA -0.027 62.989 63.100 -0.141 0.000 0.763 75 P CB 0.231 31.820 31.700 -0.185 0.000 0.810 76 R N 2.654 123.108 120.500 -0.075 0.000 2.490 76 R HA 0.244 4.584 4.340 -0.000 0.000 0.280 76 R C -0.039 176.235 176.300 -0.044 0.000 1.077 76 R CA 0.032 56.133 56.100 0.001 0.000 1.065 76 R CB 0.288 30.596 30.300 0.013 0.000 1.003 76 R HN 0.449 nan 8.270 nan 0.000 0.470 87 N N 0.699 119.458 118.700 0.098 0.000 2.650 87 N HA -0.186 4.554 4.740 -0.000 0.000 0.272 87 N C 0.092 175.680 175.510 0.130 0.000 1.058 87 N CA 0.791 53.920 53.050 0.132 0.000 0.765 87 N CB -0.658 37.762 38.487 -0.111 0.000 0.902 87 N HN 0.459 nan 8.380 nan 0.000 0.551 88 R N 0.369 121.005 120.500 0.227 0.000 2.347 88 R HA 0.276 4.616 4.340 -0.000 0.000 0.304 88 R C 0.052 176.568 176.300 0.360 0.000 1.072 88 R CA -0.451 55.761 56.100 0.188 0.000 0.980 88 R CB 0.702 31.016 30.300 0.023 0.000 0.986 88 R HN 0.034 nan 8.270 nan 0.000 0.448 89 V N 3.486 123.543 119.914 0.239 0.000 2.655 89 V HA 0.275 4.395 4.120 -0.000 0.000 0.300 89 V C 0.235 176.565 176.094 0.394 0.000 1.044 89 V CA 0.332 62.796 62.300 0.273 0.000 1.095 89 V CB 1.123 33.026 31.823 0.134 0.000 0.952 89 V HN 0.907 nan 8.190 nan 0.000 0.485 90 A N 4.072 127.132 122.820 0.400 0.000 2.437 90 A HA 0.767 5.087 4.320 -0.000 0.000 0.293 90 A C 0.522 178.223 177.584 0.196 0.000 1.038 90 A CA 0.133 52.370 52.037 0.334 0.000 0.708 90 A CB 1.205 20.477 19.000 0.454 0.000 1.251 90 A HN 1.810 nan 8.150 nan 0.000 0.409 91 G N 2.056 110.878 108.800 0.036 0.000 2.685 91 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.329 91 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.329 91 G C 1.394 176.338 174.900 0.074 0.000 1.271 91 G CA 1.630 46.716 45.100 -0.023 0.000 1.003 91 G HN 2.280 nan 8.290 nan 0.000 0.549 92 S N 0.830 116.604 115.700 0.124 0.000 2.671 92 S HA 0.552 5.022 4.470 -0.000 0.000 0.220 92 S C 0.985 175.684 174.600 0.166 0.000 0.951 92 S CA 0.880 59.179 58.200 0.166 0.000 0.932 92 S CB 0.144 63.479 63.200 0.226 0.000 0.777 92 S HN 2.136 nan 8.310 nan 0.000 0.508 93 G N 0.252 109.149 108.800 0.160 0.000 2.793 93 G HA2 0.601 4.561 3.960 -0.000 0.000 0.248 93 G HA3 0.601 4.561 3.960 -0.000 0.000 0.248 93 G C -1.700 173.170 174.900 -0.050 0.000 1.198 93 G CA -0.540 44.459 45.100 -0.168 0.000 0.865 93 G HN 0.619 nan 8.290 nan 0.000 0.534 94 Y N -2.912 117.050 120.300 -0.564 0.000 2.581 94 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 94 Y C -1.969 173.840 175.900 -0.152 0.000 1.108 94 Y CA -2.552 55.452 58.100 -0.159 0.000 1.033 94 Y CB 0.882 39.307 38.460 -0.059 0.000 1.318 94 Y HN 0.550 nan 8.280 nan 0.000 0.459 95 W N 2.791 124.310 121.300 0.365 0.000 2.361 95 W HA 0.633 5.293 4.660 -0.000 0.000 0.309 95 W C -0.172 176.539 176.519 0.321 0.000 1.122 95 W CA -0.551 57.007 57.345 0.356 0.000 1.208 95 W CB 1.754 31.473 29.460 0.431 0.000 1.246 95 W HN 0.500 nan 8.180 nan 0.000 0.490 96 K N 2.764 123.475 120.400 0.518 0.000 2.274 96 K HA 0.709 5.029 4.320 -0.000 0.000 0.262 96 K C -0.158 176.643 176.600 0.335 0.000 0.961 96 K CA -0.692 55.813 56.287 0.363 0.000 0.833 96 K CB 1.118 33.766 32.500 0.246 0.000 1.102 96 K HN 0.549 nan 8.250 nan 0.000 0.436 97 A N 2.590 125.556 122.820 0.243 0.000 2.462 97 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 97 A C -0.049 177.636 177.584 0.168 0.000 1.076 97 A CA 0.161 52.312 52.037 0.191 0.000 0.773 97 A CB 0.093 19.173 19.000 0.133 0.000 1.010 97 A HN 0.827 nan 8.150 nan 0.000 0.493 98 T N -0.698 113.949 114.554 0.155 0.000 2.896 98 T HA 0.786 5.136 4.350 -0.000 0.000 0.297 98 T C 0.370 175.126 174.700 0.093 0.000 1.108 98 T CA 0.289 62.470 62.100 0.134 0.000 1.004 98 T CB 1.159 70.125 68.868 0.164 0.000 1.159 98 T HN 2.639 nan 8.240 nan 0.000 0.499 99 G N 1.093 109.939 108.800 0.076 0.000 2.645 99 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.239 99 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.239 99 G C -0.340 174.581 174.900 0.034 0.000 1.331 99 G CA -0.223 44.908 45.100 0.052 0.000 0.890 99 G HN 1.332 nan 8.290 nan 0.000 0.572 100 T N 1.803 116.367 114.554 0.018 0.000 2.758 100 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 100 T C -0.316 174.378 174.700 -0.010 0.000 0.981 100 T CA -0.281 61.824 62.100 0.008 0.000 0.965 100 T CB 1.276 70.149 68.868 0.008 0.000 0.927 100 T HN 0.581 nan 8.240 nan 0.000 0.448 101 D N 2.651 123.046 120.400 -0.008 0.000 2.423 101 D HA 0.131 4.771 4.640 -0.000 0.000 0.238 101 D C 0.278 176.561 176.300 -0.028 0.000 1.142 101 D CA 0.296 54.280 54.000 -0.026 0.000 0.884 101 D CB 0.670 41.463 40.800 -0.011 0.000 1.199 101 D HN 0.367 nan 8.370 nan 0.000 0.438 102 K N 2.276 122.647 120.400 -0.048 0.000 2.292 102 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 102 K C -0.769 175.824 176.600 -0.010 0.000 0.940 102 K CA -0.707 55.562 56.287 -0.031 0.000 0.811 102 K CB 0.997 33.469 32.500 -0.048 0.000 1.120 102 K HN 0.268 nan 8.250 nan 0.000 0.428 103 I N 5.250 125.827 120.570 0.010 0.000 2.441 103 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 103 I C 0.241 176.384 176.117 0.042 0.000 1.049 103 I CA -0.578 60.739 61.300 0.028 0.000 1.381 103 I CB 0.889 38.906 38.000 0.028 0.000 1.409 103 I HN 0.526 nan 8.210 nan 0.000 0.523 104 I N 5.258 125.867 120.570 0.065 0.000 2.377 104 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 104 I C 0.384 176.547 176.117 0.075 0.000 0.987 104 I CA -0.256 61.096 61.300 0.086 0.000 1.185 104 I CB 1.374 39.459 38.000 0.141 0.000 1.341 104 I HN 0.463 nan 8.210 nan 0.000 0.455 105 S N 3.363 119.101 115.700 0.064 0.000 2.600 105 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 105 S C -0.210 174.421 174.600 0.050 0.000 1.087 105 S CA -0.548 57.684 58.200 0.053 0.000 0.965 105 S CB 2.506 65.731 63.200 0.040 0.000 1.089 105 S HN 0.681 nan 8.310 nan 0.000 0.496 106 T N 1.294 115.875 114.554 0.044 0.000 3.011 106 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 106 T C -1.383 173.335 174.700 0.030 0.000 0.997 106 T CA -0.316 61.807 62.100 0.038 0.000 1.007 106 T CB 0.356 69.249 68.868 0.042 0.000 1.017 106 T HN 0.653 nan 8.240 nan 0.000 0.443 107 E N 2.746 122.961 120.200 0.024 0.000 2.228 107 E HA -0.177 4.173 4.350 -0.000 0.000 0.213 107 E C 1.037 177.649 176.600 0.020 0.000 1.282 107 E CA 1.549 57.961 56.400 0.020 0.000 0.707 107 E CB -1.524 28.186 29.700 0.018 0.000 1.150 107 E HN 1.364 nan 8.360 nan 0.000 0.362 108 G N -0.983 107.829 108.800 0.021 0.000 2.189 108 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.267 108 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.267 108 G C 0.064 174.978 174.900 0.023 0.000 0.975 108 G CA 0.671 45.783 45.100 0.021 0.000 0.644 108 G HN 0.316 nan 8.290 nan 0.000 0.537 109 Q N -0.069 119.747 119.800 0.027 0.000 2.365 109 Q HA 0.451 4.791 4.340 -0.000 0.000 0.269 109 Q C 0.231 176.253 176.000 0.037 0.000 1.061 109 Q CA -0.874 54.947 55.803 0.030 0.000 0.816 109 Q CB 1.936 30.692 28.738 0.030 0.000 1.325 109 Q HN 0.653 nan 8.270 nan 0.000 0.446 110 R N 0.729 121.252 120.500 0.038 0.000 2.312 110 R HA 0.360 4.700 4.340 -0.000 0.000 0.311 110 R C 0.287 176.619 176.300 0.053 0.000 1.004 110 R CA -0.184 55.943 56.100 0.045 0.000 0.902 110 R CB 0.774 31.098 30.300 0.041 0.000 1.073 110 R HN 0.492 nan 8.270 nan 0.000 0.457 111 V N -0.485 119.469 119.914 0.066 0.000 3.484 111 V HA 0.469 4.589 4.120 -0.000 0.000 0.252 111 V C 0.566 176.718 176.094 0.096 0.000 1.282 111 V CA 0.680 63.026 62.300 0.077 0.000 1.104 111 V CB 0.459 32.330 31.823 0.080 0.000 0.868 111 V HN 0.864 nan 8.190 nan 0.000 0.457 112 G N -0.232 108.630 108.800 0.104 0.000 2.682 112 G HA2 0.741 4.701 3.960 -0.000 0.000 0.290 112 G HA3 0.741 4.701 3.960 -0.000 0.000 0.290 112 G C -1.892 173.070 174.900 0.103 0.000 1.425 112 G CA -0.784 44.392 45.100 0.127 0.000 0.807 112 G HN 0.182 nan 8.290 nan 0.000 0.482 113 I N 0.343 120.970 120.570 0.095 0.000 2.498 113 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 113 I C -0.322 175.785 176.117 -0.017 0.000 1.032 113 I CA -0.775 60.548 61.300 0.039 0.000 1.073 113 I CB 2.564 40.584 38.000 0.034 0.000 1.251 113 I HN 0.325 nan 8.210 nan 0.000 0.426 114 K N 6.642 126.971 120.400 -0.119 0.000 2.235 114 K HA 0.471 4.791 4.320 -0.000 0.000 0.266 114 K C -1.053 175.411 176.600 -0.226 0.000 0.980 114 K CA -0.661 55.420 56.287 -0.343 0.000 0.849 114 K CB 1.551 33.731 32.500 -0.533 0.000 1.098 114 K HN 0.559 nan 8.250 nan 0.000 0.445 115 K N 2.763 123.049 120.400 -0.190 0.000 2.324 115 K HA 0.513 4.833 4.320 -0.000 0.000 0.253 115 K C -1.452 175.112 176.600 -0.060 0.000 0.932 115 K CA -0.700 55.537 56.287 -0.083 0.000 0.799 115 K CB 1.839 34.334 32.500 -0.008 0.000 1.154 115 K HN 0.643 nan 8.250 nan 0.000 0.425 116 A N 4.113 126.925 122.820 -0.014 0.000 2.306 116 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 116 A C -1.254 176.434 177.584 0.173 0.000 1.164 116 A CA -0.685 51.411 52.037 0.098 0.000 0.822 116 A CB 0.360 19.405 19.000 0.075 0.000 1.130 116 A HN 0.580 nan 8.150 nan 0.000 0.496 117 L N 1.190 122.564 121.223 0.251 0.000 2.376 117 L HA 0.754 5.094 4.340 -0.000 0.000 0.258 117 L C -0.393 176.781 176.870 0.507 0.000 1.013 117 L CA -0.731 54.322 54.840 0.354 0.000 0.822 117 L CB 1.951 44.222 42.059 0.354 0.000 1.388 117 L HN 0.509 nan 8.230 nan 0.000 0.413 118 V N 1.095 121.347 119.914 0.563 0.000 2.735 118 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 118 V C -1.374 174.945 176.094 0.375 0.000 1.061 118 V CA -0.582 61.989 62.300 0.453 0.000 0.913 118 V CB 1.890 33.847 31.823 0.222 0.000 1.005 118 V HN 0.565 nan 8.190 nan 0.000 0.428 119 F N 6.890 126.714 119.950 -0.210 0.000 2.420 119 F HA 0.626 5.153 4.527 -0.000 0.000 0.352 119 F C -0.908 174.620 175.800 -0.453 0.000 1.108 119 F CA -0.302 57.283 58.000 -0.691 0.000 1.162 119 F CB 0.720 38.989 39.000 -1.218 0.000 1.118 119 F HN 0.519 nan 8.300 nan 0.000 0.510 120 Y N 6.155 125.730 120.300 -1.208 0.000 2.360 120 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 120 Y C 0.026 175.152 175.900 -1.290 0.000 1.039 120 Y CA -0.848 56.608 58.100 -1.073 0.000 1.109 120 Y CB 1.242 38.932 38.460 -1.284 0.000 1.201 120 Y HN 0.352 nan 8.280 nan 0.000 0.458 121 I N 3.169 123.441 120.570 -0.496 0.000 2.365 121 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 121 I C 0.706 176.775 176.117 -0.080 0.000 1.004 121 I CA 0.344 61.508 61.300 -0.227 0.000 1.311 121 I CB 0.654 38.681 38.000 0.046 0.000 1.401 121 I HN 0.859 nan 8.210 nan 0.000 0.491 122 G N 5.642 114.449 108.800 0.010 0.000 2.342 122 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.220 122 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.220 122 G C -1.181 173.847 174.900 0.212 0.000 1.243 122 G CA -0.783 44.381 45.100 0.108 0.000 1.083 122 G HN 0.671 nan 8.290 nan 0.000 0.500 123 K N 0.314 120.816 120.400 0.170 0.000 2.323 123 K HA 0.731 5.051 4.320 -0.000 0.000 0.259 123 K C 0.450 177.027 176.600 -0.039 0.000 0.947 123 K CA 0.025 56.347 56.287 0.060 0.000 0.819 123 K CB 1.425 33.929 32.500 0.007 0.000 1.109 123 K HN 1.370 nan 8.250 nan 0.000 0.429 124 A N 4.319 126.866 122.820 -0.455 0.000 2.445 124 A HA 0.253 4.573 4.320 -0.000 0.000 0.242 124 A C -1.793 175.623 177.584 -0.281 0.000 1.075 124 A CA -0.960 50.674 52.037 -0.671 0.000 0.777 124 A CB -0.174 18.110 19.000 -1.194 0.000 1.013 124 A HN 0.746 nan 8.150 nan 0.000 0.493 125 P HA 0.249 nan 4.420 nan 0.000 0.241 125 P C -0.188 177.098 177.300 -0.023 0.000 1.783 125 P CA 0.164 63.178 63.100 -0.142 0.000 1.052 125 P CB 0.117 31.750 31.700 -0.113 0.000 1.594 126 K N -0.319 120.097 120.400 0.026 0.000 2.438 126 K HA 0.248 4.568 4.320 -0.000 0.000 0.205 126 K C 1.074 177.754 176.600 0.133 0.000 1.033 126 K CA -0.234 56.092 56.287 0.065 0.000 1.089 126 K CB 1.099 33.618 32.500 0.032 0.000 0.857 126 K HN 0.168 nan 8.250 nan 0.000 0.522 127 G N 1.448 110.399 108.800 0.253 0.000 2.634 127 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 127 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 127 G C 0.007 175.054 174.900 0.246 0.000 1.205 127 G CA -0.188 45.052 45.100 0.234 0.000 0.884 127 G HN 0.133 nan 8.290 nan 0.000 0.549 128 T N -1.711 112.920 114.554 0.129 0.000 2.824 128 T HA 0.489 4.838 4.350 -0.000 0.000 0.280 128 T C -0.009 174.578 174.700 -0.188 0.000 0.995 128 T CA -0.884 61.251 62.100 0.058 0.000 1.009 128 T CB 1.845 70.714 68.868 0.002 0.000 0.955 128 T HN 0.528 nan 8.240 nan 0.000 0.452 129 K N 2.137 122.291 120.400 -0.410 0.000 2.401 129 K HA 0.285 4.605 4.320 -0.000 0.000 0.278 129 K C 0.615 176.969 176.600 -0.410 0.000 1.018 129 K CA -0.237 55.520 56.287 -0.884 0.000 0.981 129 K CB 0.297 32.422 32.500 -0.625 0.000 0.933 129 K HN 0.926 nan 8.250 nan 0.000 0.477 130 T N 0.239 114.592 114.554 -0.335 0.000 2.922 130 T HA 0.264 4.614 4.350 -0.000 0.000 0.281 130 T C 0.707 175.360 174.700 -0.080 0.000 1.005 130 T CA -0.895 61.163 62.100 -0.070 0.000 0.982 130 T CB 0.951 69.951 68.868 0.220 0.000 1.158 130 T HN 0.519 nan 8.240 nan 0.000 0.566 131 N N -0.680 117.971 118.700 -0.082 0.000 2.398 131 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 131 N C -0.808 174.539 175.510 -0.272 0.000 1.122 131 N CA -0.014 52.921 53.050 -0.191 0.000 0.866 131 N CB -0.055 38.277 38.487 -0.258 0.000 0.970 131 N HN 0.623 nan 8.380 nan 0.000 0.462 132 W N 1.399 122.690 121.300 -0.015 0.000 2.311 132 W HA 0.322 4.982 4.660 -0.000 0.000 0.310 132 W C 0.254 176.828 176.519 0.093 0.000 1.274 132 W CA -0.260 57.097 57.345 0.021 0.000 1.215 132 W CB 0.659 30.124 29.460 0.008 0.000 1.227 132 W HN -0.207 nan 8.180 nan 0.000 0.523 133 I N 4.896 125.583 120.570 0.195 0.000 2.569 133 I HA 0.456 4.626 4.170 -0.000 0.000 0.296 133 I C -0.323 175.868 176.117 0.124 0.000 1.028 133 I CA -1.522 59.816 61.300 0.065 0.000 1.082 133 I CB 1.733 39.359 38.000 -0.622 0.000 1.264 133 I HN 0.424 nan 8.210 nan 0.000 0.429 134 M N 5.570 125.256 119.600 0.144 0.000 2.395 134 M HA 0.453 4.933 4.480 -0.000 0.000 0.307 134 M C -1.579 174.834 176.300 0.190 0.000 1.091 134 M CA -0.400 54.858 55.300 -0.069 0.000 0.919 134 M CB 1.970 34.186 32.600 -0.640 0.000 1.662 134 M HN 0.580 nan 8.290 nan 0.000 0.440 135 H N 2.548 121.670 119.070 0.087 0.000 2.551 135 H HA 0.275 4.830 4.556 -0.000 0.000 0.321 135 H C -1.198 174.167 175.328 0.062 0.000 1.028 135 H CA -0.732 55.351 56.048 0.058 0.000 1.215 135 H CB 1.489 31.338 29.762 0.144 0.000 1.414 135 H HN 0.601 nan 8.280 nan 0.000 0.480 136 E N 4.257 124.505 120.200 0.080 0.000 2.134 136 E HA 0.159 4.508 4.350 -0.000 0.000 0.278 136 E C -1.282 175.344 176.600 0.044 0.000 0.959 136 E CA -0.812 55.661 56.400 0.121 0.000 0.783 136 E CB 0.757 30.511 29.700 0.090 0.000 1.095 136 E HN 0.508 nan 8.360 nan 0.000 0.399 137 Y N 3.660 124.055 120.300 0.159 0.000 2.331 137 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 137 Y C 0.259 176.262 175.900 0.171 0.000 0.992 137 Y CA -0.731 57.462 58.100 0.155 0.000 1.121 137 Y CB 1.294 39.856 38.460 0.170 0.000 1.184 137 Y HN 0.459 nan 8.280 nan 0.000 0.469 138 R N 2.998 123.655 120.500 0.262 0.000 2.744 138 R HA 0.708 5.048 4.340 -0.000 0.000 0.279 138 R C -1.847 174.565 176.300 0.186 0.000 0.977 138 R CA -0.906 55.325 56.100 0.217 0.000 0.906 138 R CB 1.353 31.746 30.300 0.155 0.000 1.197 138 R HN 0.649 nan 8.270 nan 0.000 0.463 139 L N 2.959 124.287 121.223 0.176 0.000 2.426 139 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 139 L C 0.379 177.312 176.870 0.105 0.000 1.169 139 L CA -0.559 54.365 54.840 0.141 0.000 0.836 139 L CB 0.731 42.872 42.059 0.136 0.000 1.112 139 L HN 0.538 nan 8.230 nan 0.000 0.465 140 I N 3.597 124.220 120.570 0.089 0.000 2.329 140 I HA 0.081 4.251 4.170 -0.000 0.000 0.295 140 I C 0.101 176.255 176.117 0.061 0.000 1.109 140 I CA 0.336 61.676 61.300 0.067 0.000 1.297 140 I CB -0.308 37.727 38.000 0.059 0.000 1.433 140 I HN 0.691 nan 8.210 nan 0.000 0.509 141 E N 6.215 126.448 120.200 0.056 0.000 2.412 141 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 141 E C -2.719 173.903 176.600 0.036 0.000 0.984 141 E CA -1.955 54.472 56.400 0.046 0.000 0.788 141 E CB 0.489 30.220 29.700 0.052 0.000 1.277 141 E HN 0.115 nan 8.360 nan 0.000 0.455 142 P HA 0.089 nan 4.420 nan 0.000 0.271 142 P C -0.428 176.881 177.300 0.016 0.000 1.244 142 P CA -0.377 62.735 63.100 0.020 0.000 0.793 142 P CB 0.363 32.073 31.700 0.016 0.000 0.984 153 D N 1.151 121.331 120.400 -0.367 0.000 2.460 153 D HA 0.459 5.098 4.640 -0.000 0.000 0.232 153 D C -1.164 174.862 176.300 -0.456 0.000 1.079 153 D CA -0.071 53.763 54.000 -0.276 0.000 0.864 153 D CB 0.281 40.967 40.800 -0.190 0.000 1.048 153 D HN 0.155 nan 8.370 nan 0.000 0.523 154 W N 2.808 124.151 121.300 0.072 0.000 2.781 154 W HA 0.548 5.208 4.660 -0.000 0.000 0.345 154 W C -0.231 176.415 176.519 0.212 0.000 1.085 154 W CA -1.133 56.299 57.345 0.145 0.000 1.198 154 W CB 1.212 30.749 29.460 0.127 0.000 1.423 154 W HN 0.090 nan 8.180 nan 0.000 0.532 155 V N 1.017 121.244 119.914 0.523 0.000 2.850 155 V HA 0.727 4.847 4.120 -0.000 0.000 0.315 155 V C -1.145 175.272 176.094 0.538 0.000 1.064 155 V CA -1.223 61.347 62.300 0.450 0.000 0.979 155 V CB 1.519 33.531 31.823 0.316 0.000 1.039 155 V HN 0.447 nan 8.190 nan 0.000 0.452 156 L N 3.528 125.014 121.223 0.438 0.000 2.296 156 L HA 0.767 5.107 4.340 -0.000 0.000 0.286 156 L C -0.465 176.588 176.870 0.305 0.000 1.023 156 L CA -0.091 54.902 54.840 0.254 0.000 0.812 156 L CB 0.647 42.784 42.059 0.129 0.000 1.223 156 L HN 0.986 nan 8.230 nan 0.000 0.421 157 C N 4.999 124.438 119.300 0.232 0.000 2.408 157 C HA 0.615 5.075 4.460 -0.000 0.000 0.321 157 C C 0.036 175.139 174.990 0.188 0.000 1.245 157 C CA -0.921 58.242 59.018 0.243 0.000 1.523 157 C CB 1.437 29.263 27.740 0.145 0.000 2.178 157 C HN 0.860 nan 8.230 nan 0.000 0.488 158 R N 3.309 123.910 120.500 0.169 0.000 2.312 158 R HA 0.658 4.997 4.340 -0.000 0.000 0.311 158 R C -1.101 175.207 176.300 0.013 0.000 1.004 158 R CA -0.340 55.681 56.100 -0.131 0.000 0.902 158 R CB 0.473 30.692 30.300 -0.135 0.000 1.073 158 R HN 0.664 nan 8.270 nan 0.000 0.457 159 I N 6.202 126.824 120.570 0.085 0.000 2.433 159 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 159 I C -0.705 175.713 176.117 0.501 0.000 1.001 159 I CA -0.756 60.733 61.300 0.315 0.000 1.119 159 I CB 1.119 39.382 38.000 0.439 0.000 1.289 159 I HN 0.727 nan 8.210 nan 0.000 0.438 160 Y N 3.337 123.815 120.300 0.297 0.000 2.670 160 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 160 Y C -1.120 174.824 175.900 0.074 0.000 1.185 160 Y CA -1.527 56.706 58.100 0.221 0.000 1.053 160 Y CB 1.392 39.805 38.460 -0.078 0.000 1.298 160 Y HN 0.460 nan 8.280 nan 0.000 0.459 161 K N 2.704 123.004 120.400 -0.166 0.000 2.293 161 K HA 0.309 4.629 4.320 -0.000 0.000 0.267 161 K C -0.646 175.823 176.600 -0.219 0.000 1.010 161 K CA -0.748 55.158 56.287 -0.635 0.000 0.875 161 K CB 0.992 32.840 32.500 -1.087 0.000 1.106 161 K HN 0.786 nan 8.250 nan 0.000 0.450 162 K N 3.209 123.469 120.400 -0.233 0.000 2.518 162 K HA -0.075 4.245 4.320 -0.000 0.000 0.276 162 K C -0.477 176.087 176.600 -0.060 0.000 0.974 162 K CA 1.017 57.281 56.287 -0.038 0.000 0.986 162 K CB 0.390 32.851 32.500 -0.064 0.000 0.901 162 K HN 0.784 nan 8.250 nan 0.000 0.497 163 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 163 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 163 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 163 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481