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 3a5o_1_S DATA FIRST_RESID 5 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT CLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.143 176.094 0.081 0.000 1.182 5 V CA 0.000 62.417 62.300 0.194 0.000 1.235 5 V CB 0.000 31.905 31.823 0.137 0.000 1.184 6 E N 1.999 122.184 120.200 -0.024 0.000 2.382 6 E HA 0.024 4.373 4.350 -0.002 0.000 0.190 6 E C 0.440 176.899 176.600 -0.236 0.000 1.125 6 E CA -0.083 56.276 56.400 -0.067 0.000 0.929 6 E CB -0.036 29.628 29.700 -0.060 0.000 1.053 6 E HN 0.574 nan 8.360 nan 0.000 0.475 7 H N 0.727 119.452 119.070 -0.575 0.000 3.046 7 H HA -0.004 4.551 4.556 -0.002 0.000 0.303 7 H C -1.757 173.274 175.328 -0.495 0.000 1.002 7 H CA -1.737 53.865 56.048 -0.743 0.000 1.460 7 H CB 1.122 30.021 29.762 -1.438 0.000 1.493 7 H HN 0.020 nan 8.280 nan 0.000 0.559 8 P HA -0.170 nan 4.420 nan 0.000 0.217 8 P C 1.191 178.533 177.300 0.071 0.000 1.148 8 P CA 1.115 64.153 63.100 -0.104 0.000 0.828 8 P CB 0.465 32.077 31.700 -0.147 0.000 0.783 9 E N -1.816 118.530 120.200 0.243 0.000 2.274 9 E HA -0.076 4.272 4.350 -0.002 0.000 0.194 9 E C 1.787 178.469 176.600 0.137 0.000 0.996 9 E CA 0.714 57.225 56.400 0.184 0.000 0.840 9 E CB -0.634 29.059 29.700 -0.011 0.000 0.772 9 E HN 0.281 nan 8.360 nan 0.000 0.491 10 F N 0.767 120.538 119.950 -0.299 0.000 2.171 10 F HA -0.080 4.445 4.527 -0.003 0.000 0.300 10 F C 2.266 177.852 175.800 -0.356 0.000 1.090 10 F CA 0.474 58.129 58.000 -0.575 0.000 1.293 10 F CB -1.012 37.313 39.000 -1.125 0.000 1.013 10 F HN -0.003 nan 8.300 nan 0.000 0.486 11 L N -0.265 120.972 121.223 0.023 0.000 2.265 11 L HA -0.198 4.141 4.340 -0.002 0.000 0.215 11 L C 2.059 179.028 176.870 0.165 0.000 1.117 11 L CA 1.232 56.153 54.840 0.135 0.000 0.782 11 L CB -0.476 41.649 42.059 0.109 0.000 0.914 11 L HN 0.086 nan 8.230 nan 0.000 0.441 12 K N -0.059 120.446 120.400 0.175 0.000 2.379 12 K HA 0.227 4.545 4.320 -0.002 0.000 0.194 12 K C 0.783 177.526 176.600 0.238 0.000 1.031 12 K CA 0.137 56.547 56.287 0.205 0.000 1.037 12 K CB 0.305 32.944 32.500 0.232 0.000 0.824 12 K HN 0.147 nan 8.250 nan 0.000 0.516 13 A N 1.153 124.114 122.820 0.234 0.000 2.401 13 A HA 0.465 4.783 4.320 -0.002 0.000 0.259 13 A C 0.987 178.666 177.584 0.158 0.000 1.103 13 A CA 0.498 52.684 52.037 0.247 0.000 0.789 13 A CB -0.142 18.914 19.000 0.092 0.000 1.035 13 A HN 0.447 nan 8.150 nan 0.000 0.491 14 G N 1.981 110.895 108.800 0.190 0.000 2.246 14 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.273 14 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.273 14 G C 0.645 175.732 174.900 0.311 0.000 1.055 14 G CA 0.627 45.887 45.100 0.266 0.000 0.851 14 G HN 0.778 nan 8.290 nan 0.000 0.500 15 K N -0.186 120.341 120.400 0.212 0.000 2.202 15 K HA 0.097 4.415 4.320 -0.002 0.000 0.201 15 K C 1.035 177.712 176.600 0.129 0.000 1.051 15 K CA 1.311 57.697 56.287 0.164 0.000 0.977 15 K CB 0.381 32.958 32.500 0.129 0.000 0.792 15 K HN 0.806 nan 8.250 nan 0.000 0.469 16 E N 1.259 121.527 120.200 0.114 0.000 2.416 16 E HA 0.373 4.721 4.350 -0.002 0.000 0.273 16 E C -2.931 173.707 176.600 0.062 0.000 0.935 16 E CA -2.689 53.752 56.400 0.070 0.000 0.784 16 E CB 1.106 30.833 29.700 0.045 0.000 1.301 16 E HN -0.240 nan 8.360 nan 0.000 0.454 17 P HA 0.221 nan 4.420 nan 0.000 0.266 17 P C 0.090 177.384 177.300 -0.009 0.000 1.193 17 P CA 0.744 63.844 63.100 0.001 0.000 0.770 17 P CB 0.439 32.128 31.700 -0.018 0.000 0.836 18 G N 0.532 109.311 108.800 -0.035 0.000 2.325 18 G HA2 0.244 4.203 3.960 -0.002 0.000 0.285 18 G HA3 0.244 4.203 3.960 -0.002 0.000 0.285 18 G C -2.419 172.425 174.900 -0.093 0.000 1.303 18 G CA -0.758 44.305 45.100 -0.062 0.000 0.970 18 G HN 0.636 nan 8.290 nan 0.000 0.490 19 L N 0.248 121.419 121.223 -0.085 0.000 2.365 19 L HA 0.823 5.161 4.340 -0.002 0.000 0.273 19 L C -0.231 176.636 176.870 -0.005 0.000 1.000 19 L CA -0.395 54.374 54.840 -0.119 0.000 0.819 19 L CB 1.863 43.808 42.059 -0.191 0.000 1.284 19 L HN 0.710 nan 8.230 nan 0.000 0.418 20 Q N 5.331 125.057 119.800 -0.124 0.000 2.347 20 Q HA 0.689 5.028 4.340 -0.002 0.000 0.271 20 Q C -1.449 174.171 176.000 -0.634 0.000 1.064 20 Q CA -0.466 55.133 55.803 -0.341 0.000 0.800 20 Q CB 3.010 31.478 28.738 -0.450 0.000 1.304 20 Q HN 0.538 nan 8.270 nan 0.000 0.438 21 I N 1.518 121.596 120.570 -0.821 0.000 2.499 21 I HA 0.480 4.648 4.170 -0.002 0.000 0.288 21 I C -0.989 174.830 176.117 -0.497 0.000 1.048 21 I CA -0.703 60.258 61.300 -0.564 0.000 1.062 21 I CB 1.455 38.999 38.000 -0.760 0.000 1.238 21 I HN 0.420 nan 8.210 nan 0.000 0.426 22 W N 4.862 126.269 121.300 0.179 0.000 2.736 22 W HA 0.529 5.188 4.660 -0.002 0.000 0.335 22 W C -0.148 176.483 176.519 0.186 0.000 1.059 22 W CA -0.778 56.652 57.345 0.142 0.000 1.226 22 W CB 2.326 31.810 29.460 0.040 0.000 1.416 22 W HN 0.363 nan 8.180 nan 0.000 0.505 23 R N 1.339 121.998 120.500 0.266 0.000 2.407 23 R HA 0.460 4.799 4.340 -0.002 0.000 0.303 23 R C -0.651 175.645 176.300 -0.006 0.000 0.981 23 R CA -0.488 55.570 56.100 -0.071 0.000 0.905 23 R CB 1.482 31.631 30.300 -0.252 0.000 1.099 23 R HN 0.277 nan 8.270 nan 0.000 0.459 24 V N 4.622 124.515 119.914 -0.034 0.000 2.485 24 V HA 0.036 4.155 4.120 -0.002 0.000 0.287 24 V C -0.085 175.978 176.094 -0.050 0.000 1.022 24 V CA 0.670 62.985 62.300 0.025 0.000 1.067 24 V CB 0.702 32.575 31.823 0.084 0.000 0.967 24 V HN 0.804 nan 8.190 nan 0.000 0.479 25 E N 4.641 124.830 120.200 -0.018 0.000 2.325 25 E HA 0.396 4.744 4.350 -0.002 0.000 0.248 25 E C -0.439 176.131 176.600 -0.049 0.000 0.912 25 E CA -0.823 55.546 56.400 -0.052 0.000 0.782 25 E CB 1.171 30.860 29.700 -0.019 0.000 1.264 25 E HN 0.587 nan 8.360 nan 0.000 0.417 26 K N 1.937 122.234 120.400 -0.172 0.000 3.257 26 K HA -0.233 4.085 4.320 -0.002 0.000 0.270 26 K C -0.655 175.948 176.600 0.006 0.000 0.984 26 K CA 0.560 56.722 56.287 -0.208 0.000 0.739 26 K CB -1.554 30.914 32.500 -0.054 0.000 1.351 26 K HN 0.801 nan 8.250 nan 0.000 0.463 27 F N -3.148 116.825 119.950 0.039 0.000 2.884 27 F HA -0.313 4.212 4.527 -0.002 0.000 0.294 27 F C 0.543 176.499 175.800 0.261 0.000 0.723 27 F CA 0.966 59.016 58.000 0.083 0.000 1.294 27 F CB -0.823 38.180 39.000 0.005 0.000 1.551 27 F HN 0.425 nan 8.300 nan 0.000 0.363 28 D N 0.310 120.929 120.400 0.365 0.000 2.490 28 D HA 0.583 5.221 4.640 -0.002 0.000 0.232 28 D C -0.850 175.448 176.300 -0.002 0.000 1.053 28 D CA -0.400 53.758 54.000 0.264 0.000 0.914 28 D CB 1.598 42.503 40.800 0.176 0.000 1.431 28 D HN 0.056 nan 8.370 nan 0.000 0.483 29 L N 2.185 123.157 121.223 -0.419 0.000 2.257 29 L HA 0.467 4.806 4.340 -0.002 0.000 0.290 29 L C -0.860 175.956 176.870 -0.091 0.000 1.044 29 L CA -0.693 53.840 54.840 -0.512 0.000 0.810 29 L CB 1.231 42.580 42.059 -1.184 0.000 1.193 29 L HN 0.182 nan 8.230 nan 0.000 0.425 30 V N 6.076 126.056 119.914 0.109 0.000 2.487 30 V HA 0.401 4.520 4.120 -0.002 0.000 0.298 30 V C -2.082 174.202 176.094 0.316 0.000 1.028 30 V CA -1.717 60.702 62.300 0.199 0.000 0.860 30 V CB 1.919 33.810 31.823 0.114 0.000 0.991 30 V HN 0.604 nan 8.190 nan 0.000 0.427 31 P HA 0.161 nan 4.420 nan 0.000 0.271 31 P C -0.488 176.877 177.300 0.108 0.000 1.218 31 P CA 0.047 63.242 63.100 0.158 0.000 0.780 31 P CB 1.148 32.924 31.700 0.127 0.000 0.901 32 V N 5.273 125.236 119.914 0.082 0.000 2.546 32 V HA 0.195 4.314 4.120 -0.002 0.000 0.284 32 V C -1.870 174.329 176.094 0.175 0.000 1.050 32 V CA -1.708 60.689 62.300 0.162 0.000 0.981 32 V CB 0.491 32.414 31.823 0.168 0.000 0.990 32 V HN 0.553 nan 8.190 nan 0.000 0.474 33 P HA 0.046 nan 4.420 nan 0.000 0.262 33 P C 1.131 178.399 177.300 -0.053 0.000 1.182 33 P CA 0.180 63.291 63.100 0.018 0.000 0.761 33 P CB 0.398 32.105 31.700 0.010 0.000 0.795 34 T N -0.862 113.522 114.554 -0.283 0.000 2.849 34 T HA -0.243 4.106 4.350 -0.002 0.000 0.270 34 T C 1.616 176.045 174.700 -0.451 0.000 1.066 34 T CA 1.557 63.206 62.100 -0.753 0.000 1.130 34 T CB -1.454 67.020 68.868 -0.657 0.000 0.864 34 T HN 0.611 nan 8.240 nan 0.000 0.481 35 C N 0.502 119.673 119.300 -0.215 0.000 2.456 35 C HA 0.378 4.836 4.460 -0.002 0.000 0.279 35 C C 2.299 177.238 174.990 -0.085 0.000 1.427 35 C CA -0.494 58.443 59.018 -0.136 0.000 1.778 35 C CB -1.814 25.868 27.740 -0.097 0.000 1.842 35 C HN 0.537 nan 8.230 nan 0.000 0.531 36 L N -1.354 119.841 121.223 -0.047 0.000 2.592 36 L HA 0.219 4.558 4.340 -0.002 0.000 0.227 36 L C 0.474 177.318 176.870 -0.043 0.000 1.127 36 L CA -0.359 54.449 54.840 -0.054 0.000 0.884 36 L CB -0.625 41.407 42.059 -0.045 0.000 1.065 36 L HN 0.203 nan 8.230 nan 0.000 0.457 37 Y N 1.474 121.653 120.300 -0.201 0.000 2.881 37 Y HA 0.126 4.675 4.550 -0.002 0.000 0.335 37 Y C 1.529 177.268 175.900 -0.267 0.000 1.263 37 Y CA 0.826 58.799 58.100 -0.212 0.000 1.572 37 Y CB -0.182 38.226 38.460 -0.087 0.000 1.237 37 Y HN 0.259 nan 8.280 nan 0.000 0.568 38 G N 2.335 110.828 108.800 -0.510 0.000 2.232 38 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.226 38 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.226 38 G C -0.336 174.113 174.900 -0.752 0.000 0.996 38 G CA -0.072 44.601 45.100 -0.712 0.000 0.626 38 G HN 0.543 nan 8.290 nan 0.000 0.509 39 D N 1.043 121.032 120.400 -0.686 0.000 2.380 39 D HA 0.552 5.191 4.640 -0.002 0.000 0.230 39 D C -0.332 175.496 176.300 -0.787 0.000 1.154 39 D CA 0.024 53.680 54.000 -0.573 0.000 0.859 39 D CB 0.457 41.010 40.800 -0.412 0.000 1.045 39 D HN 0.165 nan 8.370 nan 0.000 0.495 40 F N 1.174 120.798 119.950 -0.544 0.000 2.420 40 F HA 0.332 4.857 4.527 -0.002 0.000 0.342 40 F C 0.688 176.375 175.800 -0.188 0.000 1.113 40 F CA -1.019 56.586 58.000 -0.659 0.000 1.059 40 F CB 0.879 39.083 39.000 -1.325 0.000 1.128 40 F HN 0.171 nan 8.300 nan 0.000 0.475 41 F N 1.877 122.033 119.950 0.343 0.000 2.533 41 F HA 0.046 4.571 4.527 -0.002 0.000 0.378 41 F C 1.841 177.947 175.800 0.510 0.000 1.070 41 F CA -0.190 58.041 58.000 0.384 0.000 1.172 41 F CB 0.874 40.085 39.000 0.352 0.000 1.085 41 F HN 0.615 nan 8.300 nan 0.000 0.552 42 T N -0.789 114.102 114.554 0.561 0.000 3.051 42 T HA -0.062 4.286 4.350 -0.002 0.000 0.269 42 T C 1.771 176.640 174.700 0.282 0.000 1.127 42 T CA 0.822 63.159 62.100 0.394 0.000 1.107 42 T CB -0.233 68.753 68.868 0.197 0.000 0.898 42 T HN 0.703 nan 8.240 nan 0.000 0.517 43 G N 0.314 109.300 108.800 0.310 0.000 3.233 43 G HA2 0.305 4.263 3.960 -0.002 0.000 0.227 43 G HA3 0.305 4.263 3.960 -0.002 0.000 0.227 43 G C -0.395 174.606 174.900 0.169 0.000 1.175 43 G CA -0.359 44.843 45.100 0.171 0.000 0.781 43 G HN 0.410 nan 8.290 nan 0.000 0.542 44 D N -0.747 119.857 120.400 0.340 0.000 2.531 44 D HA 0.694 5.333 4.640 -0.002 0.000 0.244 44 D C -0.498 176.043 176.300 0.401 0.000 1.090 44 D CA -0.284 53.883 54.000 0.278 0.000 0.989 44 D CB 2.038 42.958 40.800 0.201 0.000 1.433 44 D HN 0.083 nan 8.370 nan 0.000 0.492 45 A N 0.438 123.371 122.820 0.188 0.000 2.374 45 A HA 0.756 5.075 4.320 -0.002 0.000 0.317 45 A C -1.679 176.044 177.584 0.231 0.000 1.094 45 A CA -0.470 51.765 52.037 0.330 0.000 0.765 45 A CB 0.983 20.095 19.000 0.187 0.000 1.268 45 A HN 0.466 nan 8.150 nan 0.000 0.438 46 Y N -0.366 120.235 120.300 0.503 0.000 2.581 46 Y HA 0.572 5.121 4.550 -0.002 0.000 0.345 46 Y C -0.336 175.870 175.900 0.509 0.000 1.036 46 Y CA -0.838 57.568 58.100 0.510 0.000 1.042 46 Y CB 2.500 41.334 38.460 0.623 0.000 1.289 46 Y HN 0.443 nan 8.280 nan 0.000 0.471 47 V N 3.799 124.117 119.914 0.673 0.000 2.487 47 V HA 0.494 4.612 4.120 -0.002 0.000 0.298 47 V C -0.956 175.565 176.094 0.711 0.000 1.028 47 V CA -0.662 62.020 62.300 0.636 0.000 0.860 47 V CB 1.501 33.614 31.823 0.484 0.000 0.991 47 V HN 0.475 nan 8.190 nan 0.000 0.427 48 I N 5.759 126.725 120.570 0.660 0.000 2.410 48 I HA 0.453 4.621 4.170 -0.002 0.000 0.286 48 I C -0.643 175.803 176.117 0.548 0.000 1.009 48 I CA -0.361 61.270 61.300 0.552 0.000 1.111 48 I CB 1.719 40.127 38.000 0.681 0.000 1.262 48 I HN 0.445 nan 8.210 nan 0.000 0.443 49 L N 7.215 128.701 121.223 0.438 0.000 2.272 49 L HA 0.574 4.913 4.340 -0.002 0.000 0.289 49 L C -0.358 176.622 176.870 0.183 0.000 1.032 49 L CA -0.526 54.541 54.840 0.379 0.000 0.810 49 L CB 0.748 43.065 42.059 0.429 0.000 1.205 49 L HN 0.431 nan 8.230 nan 0.000 0.422 50 K N 3.121 123.620 120.400 0.164 0.000 2.281 50 K HA 0.478 4.797 4.320 -0.002 0.000 0.272 50 K C -0.969 175.683 176.600 0.088 0.000 1.048 50 K CA -0.113 56.122 56.287 -0.087 0.000 0.898 50 K CB 0.805 33.001 32.500 -0.507 0.000 1.128 50 K HN 0.676 nan 8.250 nan 0.000 0.460 51 T N 3.892 118.492 114.554 0.077 0.000 2.733 51 T HA 0.344 4.692 4.350 -0.002 0.000 0.294 51 T C -0.694 173.998 174.700 -0.013 0.000 0.956 51 T CA -0.616 61.548 62.100 0.107 0.000 0.987 51 T CB 0.835 69.823 68.868 0.200 0.000 0.920 51 T HN 0.260 nan 8.240 nan 0.000 0.470 52 V N 4.083 123.970 119.914 -0.045 0.000 2.435 52 V HA 0.372 4.491 4.120 -0.002 0.000 0.290 52 V C 0.111 176.160 176.094 -0.074 0.000 1.030 52 V CA -0.855 61.415 62.300 -0.050 0.000 0.881 52 V CB 1.784 33.593 31.823 -0.023 0.000 0.983 52 V HN 0.800 nan 8.190 nan 0.000 0.445 53 Q N 4.145 123.914 119.800 -0.052 0.000 2.322 53 Q HA 0.398 4.736 4.340 -0.002 0.000 0.256 53 Q C -0.702 175.275 176.000 -0.038 0.000 0.960 53 Q CA -0.659 55.114 55.803 -0.050 0.000 0.934 53 Q CB 0.911 29.629 28.738 -0.034 0.000 1.200 53 Q HN 0.519 nan 8.270 nan 0.000 0.435 54 L N 3.518 124.717 121.223 -0.041 0.000 2.468 54 L HA 0.087 4.426 4.340 -0.002 0.000 0.253 54 L C 1.865 178.724 176.870 -0.019 0.000 1.237 54 L CA 0.681 55.506 54.840 -0.026 0.000 0.823 54 L CB 0.005 42.048 42.059 -0.025 0.000 1.124 54 L HN 0.834 nan 8.230 nan 0.000 0.504 55 R N 0.741 121.233 120.500 -0.013 0.000 2.133 55 R HA -0.228 4.111 4.340 -0.002 0.000 0.247 55 R C 1.262 177.556 176.300 -0.010 0.000 1.151 55 R CA 2.264 58.358 56.100 -0.010 0.000 0.971 55 R CB -0.798 29.498 30.300 -0.006 0.000 0.866 55 R HN 0.735 nan 8.270 nan 0.000 0.447 56 N N -0.065 118.629 118.700 -0.011 0.000 2.348 56 N HA -0.043 4.696 4.740 -0.002 0.000 0.185 56 N C 1.288 176.791 175.510 -0.012 0.000 1.019 56 N CA 0.953 53.996 53.050 -0.011 0.000 0.880 56 N CB -0.051 38.429 38.487 -0.012 0.000 0.965 56 N HN 0.597 nan 8.380 nan 0.000 0.437 57 G N 0.228 109.018 108.800 -0.016 0.000 2.234 57 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.235 57 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.235 57 G C -0.231 174.652 174.900 -0.028 0.000 0.997 57 G CA -0.203 44.886 45.100 -0.018 0.000 0.623 57 G HN 0.430 nan 8.290 nan 0.000 0.514 58 N N 0.798 119.478 118.700 -0.033 0.000 2.412 58 N HA 0.403 5.141 4.740 -0.002 0.000 0.254 58 N C 0.300 175.754 175.510 -0.094 0.000 1.232 58 N CA 0.023 53.043 53.050 -0.051 0.000 0.880 58 N CB 0.504 38.965 38.487 -0.044 0.000 1.076 58 N HN 0.309 nan 8.380 nan 0.000 0.458 59 L N 2.131 123.266 121.223 -0.146 0.000 2.305 59 L HA 0.232 4.570 4.340 -0.002 0.000 0.281 59 L C 0.327 176.916 176.870 -0.468 0.000 1.085 59 L CA -0.327 54.337 54.840 -0.293 0.000 0.813 59 L CB 1.027 42.892 42.059 -0.323 0.000 1.157 59 L HN 0.559 nan 8.230 nan 0.000 0.436 60 Q N 3.342 122.883 119.800 -0.432 0.000 2.342 60 Q HA 0.416 4.754 4.340 -0.002 0.000 0.267 60 Q C -1.958 173.844 176.000 -0.329 0.000 1.038 60 Q CA -0.657 54.947 55.803 -0.332 0.000 0.832 60 Q CB 1.863 30.536 28.738 -0.108 0.000 1.323 60 Q HN 0.547 nan 8.270 nan 0.000 0.448 61 Y N 2.008 122.358 120.300 0.083 0.000 2.331 61 Y HA 0.349 4.898 4.550 -0.002 0.000 0.334 61 Y C -1.071 174.917 175.900 0.147 0.000 0.960 61 Y CA -0.942 57.221 58.100 0.105 0.000 1.130 61 Y CB 2.061 40.573 38.460 0.087 0.000 1.164 61 Y HN 0.666 nan 8.280 nan 0.000 0.458 62 D N 3.258 123.880 120.400 0.369 0.000 2.375 62 D HA 0.436 5.075 4.640 -0.002 0.000 0.247 62 D C -1.534 175.016 176.300 0.417 0.000 1.061 62 D CA -0.465 53.773 54.000 0.397 0.000 0.834 62 D CB 2.016 43.133 40.800 0.528 0.000 1.247 62 D HN 0.185 nan 8.370 nan 0.000 0.489 63 L N 3.589 124.982 121.223 0.283 0.000 2.319 63 L HA 0.350 4.689 4.340 -0.002 0.000 0.281 63 L C -1.271 175.768 176.870 0.282 0.000 1.005 63 L CA -0.540 54.489 54.840 0.315 0.000 0.828 63 L CB 0.762 42.941 42.059 0.200 0.000 1.227 63 L HN 0.512 nan 8.230 nan 0.000 0.415 64 H N 5.213 124.580 119.070 0.496 0.000 2.466 64 H HA 0.353 4.908 4.556 -0.002 0.000 0.338 64 H C -1.262 174.326 175.328 0.433 0.000 1.091 64 H CA -0.466 55.830 56.048 0.414 0.000 1.207 64 H CB 1.351 31.366 29.762 0.421 0.000 1.466 64 H HN 0.599 nan 8.280 nan 0.000 0.493 65 Y N 0.255 120.729 120.300 0.290 0.000 2.331 65 Y HA 0.302 4.850 4.550 -0.003 0.000 0.338 65 Y C -0.775 175.245 175.900 0.201 0.000 0.992 65 Y CA -1.395 56.870 58.100 0.274 0.000 1.121 65 Y CB 0.953 39.530 38.460 0.195 0.000 1.184 65 Y HN 0.529 nan 8.280 nan 0.000 0.469 66 W N 6.902 128.262 121.300 0.101 0.000 2.429 66 W HA 0.681 5.340 4.660 -0.002 0.000 0.314 66 W C -1.947 174.601 176.519 0.048 0.000 1.062 66 W CA -1.252 56.023 57.345 -0.116 0.000 1.211 66 W CB 1.227 30.536 29.460 -0.251 0.000 1.305 66 W HN 0.588 nan 8.180 nan 0.000 0.476 67 L N 7.406 128.204 121.223 -0.707 0.000 2.316 67 L HA 0.486 4.825 4.340 -0.002 0.000 0.280 67 L C 0.963 177.223 176.870 -1.017 0.000 1.006 67 L CA -1.108 53.416 54.840 -0.527 0.000 0.836 67 L CB 1.022 42.902 42.059 -0.298 0.000 1.221 67 L HN 0.654 nan 8.230 nan 0.000 0.418 68 G N 1.048 109.414 108.800 -0.724 0.000 2.432 68 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.239 68 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.239 68 G C 0.778 175.508 174.900 -0.284 0.000 1.291 68 G CA -0.122 44.688 45.100 -0.484 0.000 0.863 68 G HN 0.824 nan 8.290 nan 0.000 0.560 69 N N 0.973 119.529 118.700 -0.241 0.000 2.192 69 N HA -0.154 4.584 4.740 -0.002 0.000 0.188 69 N C 1.580 177.055 175.510 -0.058 0.000 1.013 69 N CA 1.849 54.821 53.050 -0.130 0.000 0.863 69 N CB 0.111 38.548 38.487 -0.083 0.000 0.990 69 N HN 0.607 nan 8.380 nan 0.000 0.430 70 E N -0.664 119.526 120.200 -0.017 0.000 2.558 70 E HA 0.169 4.518 4.350 -0.002 0.000 0.205 70 E C -0.265 176.345 176.600 0.017 0.000 1.006 70 E CA -0.305 56.102 56.400 0.012 0.000 0.961 70 E CB -0.040 29.682 29.700 0.038 0.000 1.044 70 E HN 0.460 nan 8.360 nan 0.000 0.465 71 C N 0.672 119.976 119.300 0.006 0.000 2.644 71 C HA 0.570 5.028 4.460 -0.002 0.000 0.417 71 C C 1.114 176.100 174.990 -0.008 0.000 1.304 71 C CA -1.311 57.713 59.018 0.009 0.000 2.035 71 C CB 0.177 27.932 27.740 0.024 0.000 2.673 71 C HN 0.352 nan 8.230 nan 0.000 0.602 72 S N 1.957 117.643 115.700 -0.024 0.000 2.600 72 S HA 0.120 4.589 4.470 -0.002 0.000 0.265 72 S C 0.859 175.445 174.600 -0.024 0.000 1.325 72 S CA -0.081 58.114 58.200 -0.009 0.000 1.002 72 S CB 0.745 63.932 63.200 -0.023 0.000 0.921 72 S HN 0.973 nan 8.310 nan 0.000 0.554 73 Q N 0.876 120.714 119.800 0.064 0.000 2.181 73 Q HA -0.217 4.122 4.340 -0.002 0.000 0.205 73 Q C 1.549 177.524 176.000 -0.042 0.000 0.980 73 Q CA 1.939 57.793 55.803 0.085 0.000 0.862 73 Q CB -0.289 28.590 28.738 0.236 0.000 0.905 73 Q HN 0.925 nan 8.270 nan 0.000 0.429 74 D N -0.392 119.797 120.400 -0.351 0.000 2.178 74 D HA -0.210 4.428 4.640 -0.002 0.000 0.202 74 D C 1.139 177.228 176.300 -0.352 0.000 0.974 74 D CA 1.189 54.830 54.000 -0.599 0.000 0.841 74 D CB -0.206 39.741 40.800 -1.421 0.000 0.953 74 D HN 0.466 nan 8.370 nan 0.000 0.478 75 E N 0.740 120.773 120.200 -0.278 0.000 2.072 75 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 75 E C 2.439 179.018 176.600 -0.036 0.000 0.982 75 E CA 1.402 57.709 56.400 -0.155 0.000 0.803 75 E CB 0.024 29.652 29.700 -0.120 0.000 0.755 75 E HN 0.406 nan 8.360 nan 0.000 0.453 76 S N 0.408 116.097 115.700 -0.018 0.000 2.406 76 S HA -0.042 4.427 4.470 -0.002 0.000 0.228 76 S C 2.201 176.816 174.600 0.024 0.000 1.020 76 S CA 0.791 59.015 58.200 0.039 0.000 0.965 76 S CB -0.537 62.681 63.200 0.029 0.000 0.798 76 S HN 0.295 nan 8.310 nan 0.000 0.488 77 G N 1.784 110.577 108.800 -0.011 0.000 2.421 77 G HA2 0.027 3.986 3.960 -0.002 0.000 0.216 77 G HA3 0.027 3.986 3.960 -0.002 0.000 0.216 77 G C 1.691 176.540 174.900 -0.085 0.000 1.171 77 G CA 0.890 45.971 45.100 -0.031 0.000 0.775 77 G HN 0.765 nan 8.290 nan 0.000 0.543 78 A N 1.161 123.931 122.820 -0.084 0.000 1.902 78 A HA 0.281 4.599 4.320 -0.002 0.000 0.217 78 A C 2.835 180.374 177.584 -0.075 0.000 1.181 78 A CA 2.250 54.181 52.037 -0.177 0.000 0.623 78 A CB -0.841 18.125 19.000 -0.056 0.000 0.818 78 A HN 0.819 nan 8.150 nan 0.000 0.443 79 A N 0.009 122.875 122.820 0.077 0.000 1.883 79 A HA 0.084 4.402 4.320 -0.002 0.000 0.217 79 A C 2.529 180.070 177.584 -0.072 0.000 1.186 79 A CA 2.377 54.512 52.037 0.164 0.000 0.624 79 A CB -1.109 18.045 19.000 0.258 0.000 0.822 79 A HN 1.094 nan 8.150 nan 0.000 0.444 80 A N -0.115 122.543 122.820 -0.271 0.000 1.877 80 A HA -0.099 4.219 4.320 -0.002 0.000 0.216 80 A C 2.141 179.515 177.584 -0.349 0.000 1.186 80 A CA 1.637 53.311 52.037 -0.605 0.000 0.620 80 A CB -0.640 18.126 19.000 -0.391 0.000 0.822 80 A HN 0.518 nan 8.150 nan 0.000 0.443 81 I N -1.924 118.501 120.570 -0.241 0.000 2.252 81 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 81 I C 2.282 178.322 176.117 -0.129 0.000 1.102 81 I CA 1.213 62.385 61.300 -0.213 0.000 1.385 81 I CB -0.434 37.404 38.000 -0.270 0.000 1.064 81 I HN 0.326 nan 8.210 nan 0.000 0.414 82 F N 0.863 120.777 119.950 -0.059 0.000 2.216 82 F HA -0.232 4.294 4.527 -0.002 0.000 0.300 82 F C 2.679 178.434 175.800 -0.075 0.000 1.085 82 F CA 1.252 59.236 58.000 -0.025 0.000 1.326 82 F CB -0.461 38.518 39.000 -0.035 0.000 1.027 82 F HN 0.027 nan 8.300 nan 0.000 0.497 83 T N -0.329 114.261 114.554 0.061 0.000 2.737 83 T HA -0.144 4.204 4.350 -0.002 0.000 0.265 83 T C 2.126 176.796 174.700 -0.051 0.000 1.038 83 T CA 1.296 63.386 62.100 -0.016 0.000 1.144 83 T CB -0.465 68.340 68.868 -0.105 0.000 0.866 83 T HN 0.003 nan 8.240 nan 0.000 0.434 84 V N 1.731 121.603 119.914 -0.071 0.000 2.332 84 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 84 V C 2.602 178.688 176.094 -0.013 0.000 1.055 84 V CA 1.679 63.950 62.300 -0.048 0.000 1.038 84 V CB -0.719 31.069 31.823 -0.058 0.000 0.651 84 V HN 0.533 nan 8.190 nan 0.000 0.450 85 Q N -0.646 119.178 119.800 0.040 0.000 2.079 85 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 85 Q C 2.390 178.375 176.000 -0.026 0.000 0.974 85 Q CA 1.496 57.380 55.803 0.135 0.000 0.840 85 Q CB -0.212 28.733 28.738 0.345 0.000 0.898 85 Q HN 0.535 nan 8.270 nan 0.000 0.430 86 L N 0.849 121.866 121.223 -0.343 0.000 2.046 86 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 86 L C 2.174 178.855 176.870 -0.315 0.000 1.077 86 L CA 1.348 55.722 54.840 -0.777 0.000 0.747 86 L CB -0.283 41.337 42.059 -0.732 0.000 0.896 86 L HN 0.303 nan 8.230 nan 0.000 0.432 87 D N 0.196 120.498 120.400 -0.163 0.000 2.087 87 D HA -0.245 4.393 4.640 -0.002 0.000 0.192 87 D C 1.677 177.947 176.300 -0.051 0.000 0.993 87 D CA 1.711 55.661 54.000 -0.083 0.000 0.828 87 D CB -0.085 40.691 40.800 -0.040 0.000 0.968 87 D HN 0.275 nan 8.370 nan 0.000 0.448 88 D N -0.812 119.576 120.400 -0.020 0.000 2.149 88 D HA -0.234 4.404 4.640 -0.002 0.000 0.194 88 D C 1.928 178.241 176.300 0.020 0.000 1.001 88 D CA 0.950 54.958 54.000 0.013 0.000 0.849 88 D CB -0.733 40.096 40.800 0.047 0.000 0.939 88 D HN 0.431 nan 8.370 nan 0.000 0.449 89 Y N 0.707 120.948 120.300 -0.098 0.000 2.293 89 Y HA -0.021 4.528 4.550 -0.003 0.000 0.291 89 Y C 1.660 177.498 175.900 -0.103 0.000 1.137 89 Y CA 0.935 58.989 58.100 -0.076 0.000 1.202 89 Y CB -0.038 38.347 38.460 -0.126 0.000 0.990 89 Y HN -0.082 nan 8.280 nan 0.000 0.537 90 L N 1.386 122.549 121.223 -0.100 0.000 2.737 90 L HA 0.086 4.424 4.340 -0.002 0.000 0.236 90 L C -0.096 176.727 176.870 -0.078 0.000 1.219 90 L CA 0.332 55.082 54.840 -0.150 0.000 1.021 90 L CB -1.010 40.900 42.059 -0.250 0.000 1.291 90 L HN 0.360 nan 8.230 nan 0.000 0.470 91 N N -0.073 118.571 118.700 -0.092 0.000 2.714 91 N HA -0.238 4.500 4.740 -0.002 0.000 0.250 91 N C 1.027 176.533 175.510 -0.007 0.000 1.117 91 N CA 0.620 53.642 53.050 -0.046 0.000 0.719 91 N CB -1.278 37.188 38.487 -0.035 0.000 1.081 91 N HN 0.595 nan 8.380 nan 0.000 0.557 92 G N -0.846 107.951 108.800 -0.005 0.000 2.148 92 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.254 92 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.254 92 G C 0.819 175.743 174.900 0.039 0.000 0.981 92 G CA 0.666 45.772 45.100 0.010 0.000 0.670 92 G HN 0.561 nan 8.290 nan 0.000 0.528 93 R N 0.227 120.773 120.500 0.077 0.000 2.275 93 R HA 0.454 4.792 4.340 -0.002 0.000 0.199 93 R C 1.639 178.056 176.300 0.195 0.000 0.989 93 R CA 0.655 56.843 56.100 0.147 0.000 1.016 93 R CB 0.192 30.633 30.300 0.235 0.000 0.918 93 R HN 0.588 nan 8.270 nan 0.000 0.473 94 A N 1.127 124.036 122.820 0.149 0.000 2.388 94 A HA 0.344 4.663 4.320 -0.002 0.000 0.257 94 A C 0.050 177.680 177.584 0.077 0.000 1.095 94 A CA -0.413 51.719 52.037 0.158 0.000 0.791 94 A CB 0.714 19.767 19.000 0.089 0.000 1.029 94 A HN -0.005 nan 8.150 nan 0.000 0.489 95 V N 3.687 123.644 119.914 0.070 0.000 2.406 95 V HA 0.183 4.301 4.120 -0.002 0.000 0.272 95 V C 0.283 176.225 176.094 -0.254 0.000 1.043 95 V CA -0.219 62.035 62.300 -0.076 0.000 0.915 95 V CB 0.727 32.532 31.823 -0.029 0.000 0.988 95 V HN 0.974 nan 8.190 nan 0.000 0.466 96 Q N 4.274 123.898 119.800 -0.293 0.000 2.235 96 Q HA 0.504 4.843 4.340 -0.002 0.000 0.250 96 Q C -0.921 174.796 176.000 -0.472 0.000 0.909 96 Q CA -0.435 55.239 55.803 -0.214 0.000 0.910 96 Q CB 1.364 30.105 28.738 0.005 0.000 1.223 96 Q HN 0.719 nan 8.270 nan 0.000 0.432 97 H N 1.414 120.462 119.070 -0.038 0.000 2.934 97 H HA 0.256 4.811 4.556 -0.002 0.000 0.340 97 H C -1.019 174.117 175.328 -0.320 0.000 1.008 97 H CA -0.642 55.314 56.048 -0.152 0.000 1.317 97 H CB 1.600 31.191 29.762 -0.284 0.000 1.670 97 H HN 0.482 nan 8.280 nan 0.000 0.516 98 R N 2.486 122.765 120.500 -0.369 0.000 2.267 98 R HA 0.111 4.449 4.340 -0.002 0.000 0.319 98 R C -0.677 175.350 176.300 -0.453 0.000 1.067 98 R CA -0.292 55.299 56.100 -0.848 0.000 0.936 98 R CB 0.524 30.510 30.300 -0.523 0.000 1.006 98 R HN 0.518 nan 8.270 nan 0.000 0.452 99 E N 4.385 124.285 120.200 -0.501 0.000 2.129 99 E HA 0.198 4.547 4.350 -0.002 0.000 0.268 99 E C -0.894 175.398 176.600 -0.514 0.000 0.900 99 E CA -0.668 55.483 56.400 -0.416 0.000 0.755 99 E CB 2.099 31.445 29.700 -0.591 0.000 1.117 99 E HN 0.293 nan 8.360 nan 0.000 0.410 100 V N 2.996 122.689 119.914 -0.368 0.000 2.427 100 V HA 0.119 4.237 4.120 -0.002 0.000 0.286 100 V C 0.642 176.524 176.094 -0.354 0.000 1.034 100 V CA -0.760 61.297 62.300 -0.405 0.000 0.893 100 V CB 1.592 33.279 31.823 -0.226 0.000 0.982 100 V HN 0.621 nan 8.190 nan 0.000 0.452 101 Q N 2.917 122.314 119.800 -0.672 0.000 2.308 101 Q HA 0.162 4.501 4.340 -0.002 0.000 0.313 101 Q C 1.171 177.133 176.000 -0.064 0.000 1.075 101 Q CA 1.297 56.835 55.803 -0.441 0.000 0.995 101 Q CB 0.133 28.457 28.738 -0.691 0.000 1.107 101 Q HN 1.234 nan 8.270 nan 0.000 0.380 102 G N 3.585 112.425 108.800 0.068 0.000 2.195 102 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.246 102 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.246 102 G C 0.081 174.620 174.900 -0.602 0.000 0.984 102 G CA 0.190 45.190 45.100 -0.166 0.000 0.633 102 G HN 0.652 nan 8.290 nan 0.000 0.525 103 F N 1.206 121.167 119.950 0.018 0.000 2.856 103 F HA 0.382 4.908 4.527 -0.002 0.000 0.333 103 F C 0.562 176.352 175.800 -0.017 0.000 1.200 103 F CA -0.687 57.305 58.000 -0.013 0.000 1.128 103 F CB 0.563 39.527 39.000 -0.060 0.000 1.172 103 F HN 0.040 nan 8.300 nan 0.000 0.511 104 E N 0.902 121.181 120.200 0.132 0.000 2.418 104 E HA 0.226 4.575 4.350 -0.002 0.000 0.261 104 E C 0.574 177.239 176.600 0.109 0.000 1.070 104 E CA -0.092 56.372 56.400 0.105 0.000 0.931 104 E CB 0.396 30.245 29.700 0.248 0.000 0.954 104 E HN 0.208 nan 8.360 nan 0.000 0.439 105 S N 0.973 116.725 115.700 0.086 0.000 2.576 105 S HA 0.287 4.756 4.470 -0.002 0.000 0.276 105 S C 1.181 175.815 174.600 0.057 0.000 1.339 105 S CA -0.325 57.914 58.200 0.066 0.000 1.039 105 S CB 1.444 64.671 63.200 0.044 0.000 0.902 105 S HN 0.623 nan 8.310 nan 0.000 0.516 106 A N 2.962 125.796 122.820 0.022 0.000 1.958 106 A HA -0.102 4.217 4.320 -0.002 0.000 0.221 106 A C 2.267 179.805 177.584 -0.076 0.000 1.178 106 A CA 2.356 54.387 52.037 -0.010 0.000 0.642 106 A CB -1.967 17.030 19.000 -0.006 0.000 0.816 106 A HN 0.922 nan 8.150 nan 0.000 0.453 107 T N -1.052 113.441 114.554 -0.102 0.000 2.684 107 T HA -0.167 4.181 4.350 -0.002 0.000 0.267 107 T C 1.616 175.926 174.700 -0.649 0.000 1.036 107 T CA 1.666 63.625 62.100 -0.235 0.000 1.148 107 T CB -0.406 68.380 68.868 -0.136 0.000 0.863 107 T HN 0.518 nan 8.240 nan 0.000 0.436 108 F N 1.461 120.982 119.950 -0.715 0.000 2.146 108 F HA 0.034 4.560 4.527 -0.002 0.000 0.298 108 F C 1.926 177.465 175.800 -0.436 0.000 1.096 108 F CA 1.040 58.478 58.000 -0.936 0.000 1.275 108 F CB -0.387 38.340 39.000 -0.456 0.000 1.008 108 F HN 0.038 nan 8.300 nan 0.000 0.480 109 L N -0.166 121.014 121.223 -0.071 0.000 2.083 109 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 109 L C 2.707 179.552 176.870 -0.041 0.000 1.083 109 L CA 1.176 56.033 54.840 0.028 0.000 0.752 109 L CB -1.505 40.590 42.059 0.061 0.000 0.899 109 L HN 0.315 nan 8.230 nan 0.000 0.433 110 G N -1.159 107.543 108.800 -0.163 0.000 2.527 110 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.219 110 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.219 110 G C 1.164 175.989 174.900 -0.125 0.000 1.117 110 G CA 0.269 45.293 45.100 -0.127 0.000 0.759 110 G HN 0.289 nan 8.290 nan 0.000 0.556 111 Y N -0.303 119.739 120.300 -0.429 0.000 2.516 111 Y HA 0.258 4.806 4.550 -0.002 0.000 0.291 111 Y C 0.463 175.844 175.900 -0.865 0.000 1.131 111 Y CA -1.117 56.532 58.100 -0.752 0.000 1.281 111 Y CB -0.328 37.414 38.460 -1.197 0.000 1.013 111 Y HN 0.120 nan 8.280 nan 0.000 0.554 112 F N 0.035 119.935 119.950 -0.084 0.000 2.308 112 F HA 0.340 4.866 4.527 -0.003 0.000 0.370 112 F C 1.153 176.906 175.800 -0.077 0.000 1.100 112 F CA -0.967 56.975 58.000 -0.098 0.000 1.108 112 F CB 1.078 39.990 39.000 -0.146 0.000 1.293 112 F HN -0.311 nan 8.300 nan 0.000 0.478 113 K N 0.715 121.138 120.400 0.037 0.000 2.147 113 K HA -0.128 4.190 4.320 -0.002 0.000 0.205 113 K C 1.723 178.331 176.600 0.013 0.000 1.049 113 K CA 1.522 57.813 56.287 0.007 0.000 0.936 113 K CB 0.024 32.514 32.500 -0.017 0.000 0.722 113 K HN 0.570 nan 8.250 nan 0.000 0.446 114 S N -0.711 115.003 115.700 0.024 0.000 2.582 114 S HA 0.318 4.787 4.470 -0.002 0.000 0.234 114 S C 0.363 174.956 174.600 -0.012 0.000 0.961 114 S CA -0.206 57.993 58.200 -0.002 0.000 0.953 114 S CB 0.290 63.480 63.200 -0.017 0.000 0.800 114 S HN 0.334 nan 8.310 nan 0.000 0.471 115 G N 1.635 110.446 108.800 0.019 0.000 3.019 115 G HA2 0.034 3.992 3.960 -0.002 0.000 0.686 115 G HA3 0.034 3.992 3.960 -0.002 0.000 0.686 115 G C -0.622 174.219 174.900 -0.099 0.000 1.056 115 G CA -0.612 44.473 45.100 -0.026 0.000 0.774 115 G HN 1.128 nan 8.290 nan 0.000 0.583 116 L N -0.411 120.690 121.223 -0.203 0.000 2.452 116 L HA 0.919 5.258 4.340 -0.002 0.000 0.267 116 L C 0.285 176.947 176.870 -0.345 0.000 1.188 116 L CA -0.740 53.856 54.840 -0.406 0.000 0.821 116 L CB 0.511 42.168 42.059 -0.670 0.000 1.102 116 L HN 0.512 nan 8.230 nan 0.000 0.470 117 K N 1.914 122.129 120.400 -0.309 0.000 2.259 117 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 117 K C -1.330 175.214 176.600 -0.094 0.000 0.936 117 K CA -0.201 55.929 56.287 -0.261 0.000 0.810 117 K CB 1.413 33.795 32.500 -0.197 0.000 1.143 117 K HN 0.577 nan 8.250 nan 0.000 0.427 118 Y N 2.121 122.394 120.300 -0.045 0.000 2.323 118 Y HA 0.381 4.930 4.550 -0.002 0.000 0.331 118 Y C 0.437 176.336 175.900 -0.002 0.000 1.092 118 Y CA -0.914 57.202 58.100 0.026 0.000 1.150 118 Y CB 1.555 40.082 38.460 0.112 0.000 1.200 118 Y HN 0.405 nan 8.280 nan 0.000 0.472 119 K N 2.242 122.746 120.400 0.173 0.000 2.502 119 K HA 0.476 4.795 4.320 -0.002 0.000 0.257 119 K C -1.458 175.294 176.600 0.254 0.000 0.938 119 K CA -1.231 55.122 56.287 0.110 0.000 0.819 119 K CB 2.115 34.569 32.500 -0.076 0.000 1.333 119 K HN 0.387 nan 8.250 nan 0.000 0.434 120 K N 1.146 121.699 120.400 0.255 0.000 2.219 120 K HA 0.413 4.731 4.320 -0.002 0.000 0.258 120 K C 0.648 177.476 176.600 0.379 0.000 1.008 120 K CA 0.557 57.009 56.287 0.274 0.000 0.928 120 K CB 0.750 33.355 32.500 0.175 0.000 0.983 120 K HN 1.007 nan 8.250 nan 0.000 0.484 121 G N -0.639 108.313 108.800 0.253 0.000 2.545 121 G HA2 0.171 4.129 3.960 -0.002 0.000 0.216 121 G HA3 0.171 4.129 3.960 -0.002 0.000 0.216 121 G C -0.010 174.840 174.900 -0.084 0.000 1.314 121 G CA -0.060 45.100 45.100 0.099 0.000 0.906 121 G HN 1.135 nan 8.290 nan 0.000 0.563 122 G N -2.906 105.558 108.800 -0.561 0.000 2.340 122 G HA2 0.518 4.477 3.960 -0.002 0.000 0.282 122 G HA3 0.518 4.477 3.960 -0.002 0.000 0.282 122 G C -0.374 174.243 174.900 -0.470 0.000 1.312 122 G CA 0.649 45.245 45.100 -0.839 0.000 0.942 122 G HN 2.182 nan 8.290 nan 0.000 0.495 123 V N 0.831 120.550 119.914 -0.325 0.000 2.732 123 V HA 0.686 4.804 4.120 -0.002 0.000 0.297 123 V C 1.166 177.173 176.094 -0.146 0.000 1.060 123 V CA 0.599 62.778 62.300 -0.201 0.000 1.038 123 V CB 0.911 32.644 31.823 -0.151 0.000 1.003 123 V HN 2.262 nan 8.190 nan 0.000 0.481 124 A N 4.721 127.473 122.820 -0.114 0.000 2.425 124 A HA 0.461 4.780 4.320 -0.002 0.000 0.242 124 A C 0.659 178.174 177.584 -0.114 0.000 1.077 124 A CA 0.583 52.567 52.037 -0.088 0.000 0.781 124 A CB 0.258 19.224 19.000 -0.056 0.000 1.020 124 A HN 1.359 nan 8.150 nan 0.000 0.494 125 S N 0.472 116.111 115.700 -0.101 0.000 2.563 125 S HA 0.258 4.727 4.470 -0.002 0.000 0.284 125 S C 1.429 175.912 174.600 -0.196 0.000 1.331 125 S CA 0.162 58.263 58.200 -0.165 0.000 1.047 125 S CB 0.464 63.631 63.200 -0.055 0.000 0.859 125 S HN 1.252 nan 8.310 nan 0.000 0.514 126 G N 3.701 112.231 108.800 -0.449 0.000 2.712 126 G HA2 0.111 4.070 3.960 -0.002 0.000 0.212 126 G HA3 0.111 4.070 3.960 -0.002 0.000 0.212 126 G C 0.451 175.367 174.900 0.027 0.000 1.142 126 G CA -0.304 44.552 45.100 -0.406 0.000 0.789 126 G HN 0.650 nan 8.290 nan 0.000 0.535 127 F N 0.000 119.955 119.950 0.008 0.000 2.286 127 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 127 F CA 0.000 58.092 58.000 0.153 0.000 1.383 127 F CB 0.000 39.051 39.000 0.085 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574