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 2egj_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLEVLK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.375 177.300 0.126 0.000 1.155 2 P CA 0.000 63.157 63.100 0.095 0.000 0.800 2 P CB 0.000 31.765 31.700 0.109 0.000 0.726 3 F N 1.414 121.366 119.950 0.004 0.000 2.408 3 F HA 0.728 5.264 4.527 0.016 0.000 0.344 3 F C -0.038 175.777 175.800 0.024 0.000 1.112 3 F CA -0.951 57.087 58.000 0.062 0.000 1.096 3 F CB 0.668 39.771 39.000 0.170 0.000 1.129 3 F HN 0.377 nan 8.300 nan 0.000 0.486 4 I N 7.220 127.351 120.570 -0.732 0.000 2.336 4 I HA 0.185 4.364 4.170 0.014 0.000 0.292 4 I C -1.398 174.365 176.117 -0.591 0.000 0.991 4 I CA -0.935 60.035 61.300 -0.549 0.000 1.227 4 I CB 1.254 38.967 38.000 -0.480 0.000 1.366 4 I HN 0.566 nan 8.210 nan 0.000 0.466 5 Y N 7.180 127.313 120.300 -0.279 0.000 2.326 5 Y HA 0.484 5.044 4.550 0.017 0.000 0.331 5 Y C -0.461 175.370 175.900 -0.116 0.000 0.962 5 Y CA -0.881 57.148 58.100 -0.119 0.000 1.167 5 Y CB 1.021 39.573 38.460 0.153 0.000 1.148 5 Y HN 0.510 nan 8.280 nan 0.000 0.463 6 R N 4.934 125.005 120.500 -0.714 0.000 2.474 6 R HA 0.719 5.067 4.340 0.014 0.000 0.295 6 R C -1.334 174.368 176.300 -0.997 0.000 0.980 6 R CA -0.826 54.866 56.100 -0.679 0.000 0.934 6 R CB 0.925 30.980 30.300 -0.408 0.000 1.101 6 R HN 0.798 nan 8.270 nan 0.000 0.469 7 R N 2.024 121.898 120.500 -1.042 0.000 2.604 7 R HA 0.297 4.646 4.340 0.014 0.000 0.270 7 R C -1.803 173.912 176.300 -0.976 0.000 1.052 7 R CA -0.706 54.745 56.100 -1.081 0.000 0.902 7 R CB 1.271 30.762 30.300 -1.348 0.000 1.233 7 R HN 0.648 nan 8.270 nan 0.000 0.455 8 R N 3.240 123.436 120.500 -0.507 0.000 2.460 8 R HA 0.514 4.863 4.340 0.014 0.000 0.303 8 R C -0.861 175.381 176.300 -0.097 0.000 0.968 8 R CA -0.731 55.209 56.100 -0.267 0.000 0.889 8 R CB 1.473 31.668 30.300 -0.174 0.000 1.123 8 R HN 0.458 nan 8.270 nan 0.000 0.455 9 V N 5.487 125.426 119.914 0.042 0.000 2.529 9 V HA 0.000 4.129 4.120 0.014 0.000 0.292 9 V C 0.291 176.446 176.094 0.102 0.000 1.028 9 V CA 0.131 62.504 62.300 0.122 0.000 1.074 9 V CB 1.070 32.974 31.823 0.135 0.000 0.958 9 V HN 0.711 nan 8.190 nan 0.000 0.481 10 Q N 2.571 122.403 119.800 0.053 0.000 2.221 10 Q HA 0.295 4.644 4.340 0.014 0.000 0.242 10 Q C 0.746 176.794 176.000 0.081 0.000 0.940 10 Q CA -0.617 55.212 55.803 0.044 0.000 0.896 10 Q CB 0.993 29.526 28.738 -0.341 0.000 1.226 10 Q HN 0.683 nan 8.270 nan 0.000 0.463 11 F N 1.679 121.664 119.950 0.059 0.000 2.134 11 F HA -0.280 4.255 4.527 0.014 0.000 0.299 11 F C 1.968 177.717 175.800 -0.084 0.000 1.097 11 F CA 1.766 59.662 58.000 -0.172 0.000 1.264 11 F CB -0.157 38.594 39.000 -0.416 0.000 1.001 11 F HN 0.709 nan 8.300 nan 0.000 0.479 12 Y N -0.624 119.761 120.300 0.141 0.000 2.569 12 Y HA -0.007 4.552 4.550 0.015 0.000 0.293 12 Y C 1.621 177.513 175.900 -0.012 0.000 1.144 12 Y CA 0.947 59.077 58.100 0.049 0.000 1.321 12 Y CB -1.577 36.930 38.460 0.079 0.000 0.982 12 Y HN 0.193 nan 8.280 nan 0.000 0.558 13 E N 0.888 120.897 120.200 -0.318 0.000 2.435 13 E HA 0.008 4.366 4.350 0.014 0.000 0.195 13 E C 0.883 177.420 176.600 -0.105 0.000 1.029 13 E CA 0.631 56.923 56.400 -0.180 0.000 0.865 13 E CB 0.060 29.643 29.700 -0.194 0.000 0.833 13 E HN 0.592 nan 8.360 nan 0.000 0.510 14 T N 0.012 114.466 114.554 -0.166 0.000 2.816 14 T HA 0.242 4.601 4.350 0.014 0.000 0.282 14 T C -0.052 174.575 174.700 -0.122 0.000 0.993 14 T CA -0.847 61.160 62.100 -0.154 0.000 0.994 14 T CB 1.397 70.097 68.868 -0.279 0.000 1.025 14 T HN -0.049 nan 8.240 nan 0.000 0.529 15 D N -0.703 119.660 120.400 -0.061 0.000 2.687 15 D HA 0.565 5.214 4.640 0.014 0.000 0.264 15 D C 1.246 177.527 176.300 -0.032 0.000 1.091 15 D CA -0.555 53.428 54.000 -0.028 0.000 1.123 15 D CB 0.575 41.415 40.800 0.066 0.000 1.407 15 D HN 0.595 nan 8.370 nan 0.000 0.591 16 A N -0.856 121.960 122.820 -0.006 0.000 2.131 16 A HA -0.174 4.154 4.320 0.014 0.000 0.220 16 A C 1.717 179.312 177.584 0.019 0.000 1.158 16 A CA 1.171 53.211 52.037 0.005 0.000 0.665 16 A CB -0.736 18.272 19.000 0.013 0.000 0.795 16 A HN 0.441 nan 8.150 nan 0.000 0.460 17 Q N -1.426 118.390 119.800 0.026 0.000 2.472 17 Q HA 0.066 4.414 4.340 0.014 0.000 0.208 17 Q C 1.333 177.374 176.000 0.069 0.000 0.958 17 Q CA 0.860 56.686 55.803 0.039 0.000 0.932 17 Q CB -0.174 28.581 28.738 0.028 0.000 1.007 17 Q HN 1.006 nan 8.270 nan 0.000 0.508 18 G N 1.631 110.465 108.800 0.057 0.000 2.143 18 G HA2 -0.262 3.707 3.960 0.014 0.000 0.249 18 G HA3 -0.262 3.707 3.960 0.014 0.000 0.249 18 G C 0.276 175.292 174.900 0.193 0.000 0.981 18 G CA 0.589 45.751 45.100 0.103 0.000 0.665 18 G HN 0.456 nan 8.290 nan 0.000 0.528 19 I N -2.997 117.625 120.570 0.087 0.000 3.067 19 I HA 0.844 5.022 4.170 0.014 0.000 0.312 19 I C 0.394 176.502 176.117 -0.014 0.000 1.073 19 I CA -1.762 59.544 61.300 0.009 0.000 1.016 19 I CB 1.932 39.885 38.000 -0.079 0.000 1.227 19 I HN -0.124 nan 8.210 nan 0.000 0.456 20 V N 2.651 122.545 119.914 -0.033 0.000 2.521 20 V HA 0.012 4.140 4.120 0.014 0.000 0.286 20 V C 0.270 176.399 176.094 0.059 0.000 1.034 20 V CA 0.184 62.480 62.300 -0.006 0.000 1.045 20 V CB -0.175 31.607 31.823 -0.069 0.000 0.974 20 V HN 0.750 nan 8.190 nan 0.000 0.480 21 H N 5.327 124.366 119.070 -0.052 0.000 3.001 21 H HA 0.007 4.571 4.556 0.014 0.000 0.334 21 H C 1.743 177.051 175.328 -0.034 0.000 1.034 21 H CA 0.462 56.471 56.048 -0.065 0.000 1.420 21 H CB 0.547 30.236 29.762 -0.122 0.000 1.405 21 H HN 0.818 nan 8.280 nan 0.000 0.593 22 H N 2.202 120.917 119.070 -0.592 0.000 2.422 22 H HA -0.168 4.397 4.556 0.015 0.000 0.298 22 H C 1.758 177.104 175.328 0.031 0.000 1.098 22 H CA 1.415 57.189 56.048 -0.457 0.000 1.315 22 H CB -0.490 28.706 29.762 -0.942 0.000 1.382 22 H HN 0.576 nan 8.280 nan 0.000 0.523 23 S N 0.865 116.355 115.700 -0.349 0.000 2.423 23 S HA -0.151 4.328 4.470 0.014 0.000 0.231 23 S C 1.655 176.323 174.600 0.113 0.000 1.014 23 S CA 1.022 59.265 58.200 0.073 0.000 0.965 23 S CB -0.589 62.633 63.200 0.036 0.000 0.785 23 S HN 0.591 nan 8.310 nan 0.000 0.495 24 N N 0.053 118.723 118.700 -0.050 0.000 2.396 24 N HA 0.051 4.800 4.740 0.014 0.000 0.180 24 N C 1.143 176.186 175.510 -0.778 0.000 1.028 24 N CA 0.958 53.780 53.050 -0.379 0.000 0.893 24 N CB -0.318 37.879 38.487 -0.483 0.000 0.967 24 N HN 0.466 nan 8.380 nan 0.000 0.440 25 Y N -0.034 119.840 120.300 -0.709 0.000 2.224 25 Y HA -0.190 4.368 4.550 0.014 0.000 0.289 25 Y C 1.493 176.513 175.900 -1.466 0.000 1.146 25 Y CA 0.987 58.463 58.100 -1.039 0.000 1.182 25 Y CB -0.237 37.721 38.460 -0.837 0.000 0.983 25 Y HN 0.051 nan 8.280 nan 0.000 0.524 26 F N -0.274 119.398 119.950 -0.463 0.000 2.216 26 F HA -0.196 4.340 4.527 0.015 0.000 0.300 26 F C 2.223 177.881 175.800 -0.235 0.000 1.085 26 F CA 1.254 59.098 58.000 -0.259 0.000 1.326 26 F CB -0.580 38.407 39.000 -0.021 0.000 1.027 26 F HN -0.086 nan 8.300 nan 0.000 0.497 27 R N -0.956 119.455 120.500 -0.149 0.000 2.075 27 R HA -0.162 4.187 4.340 0.014 0.000 0.232 27 R C 2.079 178.351 176.300 -0.048 0.000 1.126 27 R CA 1.457 57.499 56.100 -0.096 0.000 0.963 27 R CB -0.764 29.455 30.300 -0.135 0.000 0.858 27 R HN 0.234 nan 8.270 nan 0.000 0.435 28 Y N 0.108 120.288 120.300 -0.199 0.000 2.165 28 Y HA -0.191 4.368 4.550 0.015 0.000 0.286 28 Y C 2.119 177.999 175.900 -0.033 0.000 1.155 28 Y CA 0.659 58.707 58.100 -0.086 0.000 1.164 28 Y CB -0.741 37.627 38.460 -0.153 0.000 0.978 28 Y HN -0.054 nan 8.280 nan 0.000 0.513 29 F N 0.106 120.070 119.950 0.024 0.000 2.146 29 F HA -0.138 4.397 4.527 0.013 0.000 0.298 29 F C 2.452 178.203 175.800 -0.082 0.000 1.096 29 F CA 1.055 58.915 58.000 -0.233 0.000 1.275 29 F CB -1.268 37.264 39.000 -0.781 0.000 1.008 29 F HN 0.151 nan 8.300 nan 0.000 0.480 30 E N 0.679 120.964 120.200 0.142 0.000 2.070 30 E HA -0.249 4.110 4.350 0.014 0.000 0.197 30 E C 1.982 178.581 176.600 -0.001 0.000 1.004 30 E CA 1.817 58.268 56.400 0.084 0.000 0.805 30 E CB -0.116 29.634 29.700 0.083 0.000 0.744 30 E HN 0.513 nan 8.360 nan 0.000 0.451 31 E N 0.070 120.251 120.200 -0.032 0.000 2.077 31 E HA -0.209 4.150 4.350 0.014 0.000 0.193 31 E C 2.083 178.353 176.600 -0.550 0.000 0.989 31 E CA 0.907 57.182 56.400 -0.207 0.000 0.800 31 E CB -0.177 29.455 29.700 -0.113 0.000 0.746 31 E HN 0.374 nan 8.360 nan 0.000 0.452 32 A N 1.639 124.151 122.820 -0.513 0.000 1.902 32 A HA -0.209 4.120 4.320 0.014 0.000 0.217 32 A C 2.088 179.615 177.584 -0.094 0.000 1.181 32 A CA 1.349 53.196 52.037 -0.317 0.000 0.623 32 A CB -0.411 18.706 19.000 0.195 0.000 0.818 32 A HN 0.083 nan 8.150 nan 0.000 0.443 33 R N -0.982 119.461 120.500 -0.094 0.000 2.081 33 R HA -0.110 4.239 4.340 0.014 0.000 0.235 33 R C 2.424 178.655 176.300 -0.115 0.000 1.131 33 R CA 1.169 57.153 56.100 -0.194 0.000 0.960 33 R CB -0.679 29.510 30.300 -0.184 0.000 0.856 33 R HN 0.542 nan 8.270 nan 0.000 0.436 34 G N 1.282 110.026 108.800 -0.093 0.000 2.421 34 G HA2 -0.250 3.719 3.960 0.014 0.000 0.216 34 G HA3 -0.250 3.719 3.960 0.014 0.000 0.216 34 G C 1.222 176.091 174.900 -0.052 0.000 1.171 34 G CA 0.473 45.547 45.100 -0.044 0.000 0.775 34 G HN 0.196 nan 8.290 nan 0.000 0.543 35 E N 0.123 120.286 120.200 -0.063 0.000 2.110 35 E HA -0.084 4.274 4.350 0.014 0.000 0.193 35 E C 2.010 178.487 176.600 -0.205 0.000 0.988 35 E CA 0.351 56.775 56.400 0.040 0.000 0.804 35 E CB -0.457 29.421 29.700 0.297 0.000 0.745 35 E HN 0.461 nan 8.360 nan 0.000 0.458 36 F N 1.531 121.041 119.950 -0.734 0.000 2.069 36 F HA -0.190 4.345 4.527 0.013 0.000 0.298 36 F C 2.121 177.600 175.800 -0.534 0.000 1.113 36 F CA 1.361 58.641 58.000 -1.201 0.000 1.214 36 F CB -0.466 37.956 39.000 -0.964 0.000 0.978 36 F HN -0.075 nan 8.300 nan 0.000 0.474 37 L N -0.038 120.920 121.223 -0.441 0.000 2.046 37 L HA -0.205 4.143 4.340 0.014 0.000 0.208 37 L C 2.746 179.466 176.870 -0.250 0.000 1.077 37 L CA 1.706 56.317 54.840 -0.382 0.000 0.747 37 L CB -0.747 41.222 42.059 -0.149 0.000 0.896 37 L HN 0.126 nan 8.230 nan 0.000 0.432 38 R N 0.323 120.734 120.500 -0.147 0.000 2.091 38 R HA -0.188 4.161 4.340 0.014 0.000 0.238 38 R C 2.579 178.834 176.300 -0.076 0.000 1.136 38 R CA 1.783 57.852 56.100 -0.053 0.000 0.959 38 R CB -0.195 30.109 30.300 0.007 0.000 0.856 38 R HN 0.448 nan 8.270 nan 0.000 0.437 39 S N -0.015 115.602 115.700 -0.138 0.000 2.442 39 S HA -0.045 4.433 4.470 0.014 0.000 0.236 39 S C 1.340 175.858 174.600 -0.137 0.000 1.007 39 S CA 0.750 58.904 58.200 -0.077 0.000 0.965 39 S CB 0.073 63.283 63.200 0.017 0.000 0.773 39 S HN 0.204 nan 8.310 nan 0.000 0.504 40 K N 0.717 120.961 120.400 -0.261 0.000 2.404 40 K HA 0.277 4.606 4.320 0.014 0.000 0.194 40 K C 1.371 177.917 176.600 -0.090 0.000 1.023 40 K CA 0.604 56.756 56.287 -0.225 0.000 1.094 40 K CB -0.260 32.000 32.500 -0.400 0.000 0.841 40 K HN 0.601 nan 8.250 nan 0.000 0.523 41 G N 1.629 110.399 108.800 -0.050 0.000 2.141 41 G HA2 -0.250 3.719 3.960 0.014 0.000 0.242 41 G HA3 -0.250 3.719 3.960 0.014 0.000 0.242 41 G C -0.306 174.634 174.900 0.068 0.000 0.982 41 G CA -0.142 44.955 45.100 -0.005 0.000 0.662 41 G HN 0.270 nan 8.290 nan 0.000 0.527 42 F N 2.297 122.188 119.950 -0.100 0.000 2.872 42 F HA 0.456 4.990 4.527 0.012 0.000 0.365 42 F C -2.395 173.376 175.800 -0.049 0.000 1.296 42 F CA -3.247 54.712 58.000 -0.070 0.000 1.199 42 F CB 1.424 40.380 39.000 -0.074 0.000 1.687 42 F HN -0.036 nan 8.300 nan 0.000 0.604 43 P HA 0.013 nan 4.420 nan 0.000 0.272 43 P C 0.738 178.115 177.300 0.128 0.000 1.223 43 P CA 0.063 63.245 63.100 0.135 0.000 0.784 43 P CB 0.935 32.703 31.700 0.113 0.000 0.923 44 Y N 2.518 122.795 120.300 -0.038 0.000 2.193 44 Y HA -0.278 4.281 4.550 0.016 0.000 0.285 44 Y C 2.455 178.363 175.900 0.013 0.000 1.166 44 Y CA 2.501 60.571 58.100 -0.050 0.000 1.181 44 Y CB -1.071 37.376 38.460 -0.021 0.000 0.976 44 Y HN 0.420 nan 8.280 nan 0.000 0.520 45 S N -0.448 115.223 115.700 -0.048 0.000 2.387 45 S HA -0.290 4.189 4.470 0.014 0.000 0.230 45 S C 2.066 176.620 174.600 -0.075 0.000 1.035 45 S CA 1.633 59.774 58.200 -0.099 0.000 1.014 45 S CB -0.546 62.657 63.200 0.005 0.000 0.836 45 S HN 0.407 nan 8.310 nan 0.000 0.466 46 K N 1.329 121.754 120.400 0.042 0.000 2.103 46 K HA 0.183 4.511 4.320 0.014 0.000 0.204 46 K C 2.161 178.867 176.600 0.177 0.000 1.052 46 K CA 1.329 57.697 56.287 0.135 0.000 0.945 46 K CB -0.521 32.127 32.500 0.246 0.000 0.722 46 K HN 0.491 nan 8.250 nan 0.000 0.443 47 M N -0.049 119.608 119.600 0.096 0.000 2.080 47 M HA -0.167 4.321 4.480 0.014 0.000 0.260 47 M C 2.178 178.410 176.300 -0.114 0.000 1.068 47 M CA 1.769 57.054 55.300 -0.026 0.000 1.109 47 M CB -0.289 32.184 32.600 -0.213 0.000 1.342 47 M HN 0.074 nan 8.290 nan 0.000 0.405 48 R N 0.376 120.687 120.500 -0.316 0.000 2.081 48 R HA -0.147 4.202 4.340 0.014 0.000 0.235 48 R C 1.665 177.904 176.300 -0.100 0.000 1.131 48 R CA 1.438 57.382 56.100 -0.260 0.000 0.960 48 R CB -0.521 29.562 30.300 -0.362 0.000 0.856 48 R HN 0.390 nan 8.270 nan 0.000 0.436 49 D N 0.247 120.608 120.400 -0.064 0.000 2.182 49 D HA -0.141 4.508 4.640 0.014 0.000 0.201 49 D C 1.587 177.890 176.300 0.005 0.000 0.986 49 D CA 1.083 55.072 54.000 -0.018 0.000 0.847 49 D CB -0.003 40.796 40.800 -0.002 0.000 0.942 49 D HN 0.125 nan 8.370 nan 0.000 0.467 50 M N -0.853 118.763 119.600 0.027 0.000 2.659 50 M HA 0.162 4.650 4.480 0.014 0.000 0.243 50 M C 1.367 177.688 176.300 0.035 0.000 1.111 50 M CA 0.516 55.844 55.300 0.046 0.000 1.070 50 M CB -0.394 32.266 32.600 0.100 0.000 1.525 50 M HN 0.157 nan 8.290 nan 0.000 0.517 51 G N 1.053 109.863 108.800 0.016 0.000 2.157 51 G HA2 -0.222 3.747 3.960 0.014 0.000 0.248 51 G HA3 -0.222 3.747 3.960 0.014 0.000 0.248 51 G C 0.071 174.991 174.900 0.033 0.000 0.979 51 G CA -0.234 44.878 45.100 0.021 0.000 0.650 51 G HN 0.428 nan 8.290 nan 0.000 0.529 52 L N 0.674 121.916 121.223 0.031 0.000 2.350 52 L HA 0.637 4.985 4.340 0.014 0.000 0.275 52 L C 0.535 177.449 176.870 0.073 0.000 1.099 52 L CA -0.458 54.418 54.840 0.061 0.000 0.808 52 L CB 1.465 43.564 42.059 0.067 0.000 1.149 52 L HN 0.346 nan 8.230 nan 0.000 0.442 53 E N 2.360 122.643 120.200 0.139 0.000 2.222 53 E HA 0.451 4.809 4.350 0.014 0.000 0.267 53 E C -1.626 175.139 176.600 0.276 0.000 0.884 53 E CA -0.743 55.789 56.400 0.219 0.000 0.764 53 E CB 2.336 32.129 29.700 0.155 0.000 1.169 53 E HN 0.289 nan 8.360 nan 0.000 0.413 54 V N 4.187 124.328 119.914 0.379 0.000 2.439 54 V HA 0.272 4.400 4.120 0.014 0.000 0.282 54 V C -0.179 176.017 176.094 0.170 0.000 1.039 54 V CA -0.607 61.837 62.300 0.239 0.000 0.913 54 V CB 1.442 33.347 31.823 0.136 0.000 0.983 54 V HN 0.507 nan 8.190 nan 0.000 0.460 55 V N 5.992 125.986 119.914 0.133 0.000 2.459 55 V HA 0.398 4.526 4.120 0.014 0.000 0.295 55 V C -0.194 175.934 176.094 0.058 0.000 1.029 55 V CA -0.684 61.669 62.300 0.089 0.000 0.874 55 V CB 1.748 33.606 31.823 0.058 0.000 0.985 55 V HN 0.698 nan 8.190 nan 0.000 0.438 56 L N 5.089 126.333 121.223 0.035 0.000 2.319 56 L HA 0.357 4.705 4.340 0.014 0.000 0.280 56 L C 0.627 177.424 176.870 -0.121 0.000 1.099 56 L CA 0.677 55.463 54.840 -0.090 0.000 0.828 56 L CB 0.657 42.683 42.059 -0.056 0.000 1.150 56 L HN 0.613 nan 8.230 nan 0.000 0.442 57 L N 3.506 124.614 121.223 -0.191 0.000 2.221 57 L HA 0.245 4.594 4.340 0.014 0.000 0.202 57 L C 0.036 176.837 176.870 -0.114 0.000 1.074 57 L CA 0.275 55.036 54.840 -0.132 0.000 0.795 57 L CB -0.142 41.836 42.059 -0.135 0.000 0.960 57 L HN 0.892 nan 8.230 nan 0.000 0.458 58 N N -0.951 117.665 118.700 -0.140 0.000 2.823 58 N HA 0.628 5.377 4.740 0.014 0.000 0.251 58 N C -1.238 174.247 175.510 -0.042 0.000 1.392 58 N CA -0.412 52.593 53.050 -0.076 0.000 0.864 58 N CB 1.827 40.288 38.487 -0.042 0.000 1.481 58 N HN -0.036 nan 8.380 nan 0.000 0.508 59 A N -0.177 122.662 122.820 0.031 0.000 2.547 59 A HA 0.663 4.992 4.320 0.014 0.000 0.297 59 A C -2.243 175.523 177.584 0.302 0.000 1.056 59 A CA -0.634 51.502 52.037 0.165 0.000 0.688 59 A CB 1.001 20.041 19.000 0.067 0.000 1.282 59 A HN 0.834 nan 8.150 nan 0.000 0.400 60 Y N 0.766 121.230 120.300 0.273 0.000 2.457 60 Y HA 0.637 5.195 4.550 0.014 0.000 0.343 60 Y C -0.904 175.127 175.900 0.218 0.000 0.994 60 Y CA -0.920 57.312 58.100 0.220 0.000 1.031 60 Y CB 1.878 40.391 38.460 0.088 0.000 1.246 60 Y HN 1.118 nan 8.280 nan 0.000 0.449 61 C N 6.284 125.219 119.300 -0.610 0.000 2.686 61 C HA 0.657 5.126 4.460 0.014 0.000 0.318 61 C C -1.518 172.758 174.990 -1.189 0.000 1.160 61 C CA -0.333 58.197 59.018 -0.813 0.000 1.396 61 C CB 0.930 28.206 27.740 -0.774 0.000 1.924 61 C HN 0.945 nan 8.230 nan 0.000 0.471 62 E N 3.536 123.139 120.200 -0.996 0.000 2.199 62 E HA 0.568 4.926 4.350 0.014 0.000 0.269 62 E C -1.928 174.242 176.600 -0.716 0.000 0.899 62 E CA -0.552 55.451 56.400 -0.661 0.000 0.772 62 E CB 1.386 30.935 29.700 -0.252 0.000 1.155 62 E HN 0.646 nan 8.360 nan 0.000 0.408 63 Y N 1.736 121.859 120.300 -0.294 0.000 2.328 63 Y HA 0.314 4.872 4.550 0.013 0.000 0.337 63 Y C 0.799 176.575 175.900 -0.208 0.000 0.966 63 Y CA -0.656 57.249 58.100 -0.325 0.000 1.136 63 Y CB 1.982 40.199 38.460 -0.405 0.000 1.170 63 Y HN 0.516 nan 8.280 nan 0.000 0.470 64 K N 1.430 121.787 120.400 -0.070 0.000 2.273 64 K HA 0.252 4.581 4.320 0.014 0.000 0.206 64 K C -0.112 176.468 176.600 -0.033 0.000 1.072 64 K CA 0.332 56.588 56.287 -0.051 0.000 0.953 64 K CB 0.515 32.976 32.500 -0.066 0.000 1.043 64 K HN 0.267 nan 8.250 nan 0.000 0.477 65 K N 1.281 121.657 120.400 -0.041 0.000 2.464 65 K HA 0.375 4.704 4.320 0.014 0.000 0.253 65 K C -2.814 173.732 176.600 -0.091 0.000 0.933 65 K CA -2.228 54.033 56.287 -0.043 0.000 0.801 65 K CB 1.963 34.454 32.500 -0.015 0.000 1.271 65 K HN -0.068 nan 8.250 nan 0.000 0.430 66 P HA 0.279 nan 4.420 nan 0.000 0.274 66 P C -0.462 176.528 177.300 -0.516 0.000 1.237 66 P CA -0.437 62.456 63.100 -0.344 0.000 0.793 66 P CB 0.778 32.161 31.700 -0.528 0.000 0.977 67 L N 1.584 122.558 121.223 -0.414 0.000 2.309 67 L HA 0.449 4.798 4.340 0.014 0.000 0.282 67 L C 0.127 176.708 176.870 -0.482 0.000 1.036 67 L CA -0.661 53.935 54.840 -0.408 0.000 0.806 67 L CB 0.446 42.321 42.059 -0.306 0.000 1.220 67 L HN 0.251 nan 8.230 nan 0.000 0.429 68 F N 0.542 120.511 119.950 0.031 0.000 2.541 68 F HA 0.318 4.854 4.527 0.015 0.000 0.331 68 F C 0.036 175.888 175.800 0.086 0.000 1.057 68 F CA -0.892 57.142 58.000 0.057 0.000 0.975 68 F CB 0.611 39.648 39.000 0.061 0.000 1.246 68 F HN 0.230 nan 8.300 nan 0.000 0.484 69 Y N 2.162 122.585 120.300 0.205 0.000 2.895 69 Y HA 0.034 4.592 4.550 0.014 0.000 0.334 69 Y C 0.942 176.941 175.900 0.164 0.000 1.261 69 Y CA 0.763 58.949 58.100 0.143 0.000 1.560 69 Y CB -0.165 38.402 38.460 0.179 0.000 1.253 69 Y HN 0.735 nan 8.280 nan 0.000 0.582 70 D N 1.607 121.703 120.400 -0.507 0.000 2.876 70 D HA -0.235 4.414 4.640 0.014 0.000 0.196 70 D C -0.854 175.347 176.300 -0.165 0.000 1.014 70 D CA 1.392 55.081 54.000 -0.519 0.000 1.012 70 D CB -1.184 39.168 40.800 -0.747 0.000 1.080 70 D HN 0.696 nan 8.370 nan 0.000 0.438 71 D N -0.050 120.339 120.400 -0.018 0.000 2.455 71 D HA 0.179 4.827 4.640 0.014 0.000 0.241 71 D C 0.274 176.612 176.300 0.064 0.000 1.138 71 D CA 0.201 54.241 54.000 0.068 0.000 0.877 71 D CB 0.990 41.871 40.800 0.136 0.000 1.187 71 D HN -0.050 nan 8.370 nan 0.000 0.451 72 V N 4.066 123.996 119.914 0.026 0.000 2.407 72 V HA 0.470 4.599 4.120 0.014 0.000 0.278 72 V C -0.003 176.117 176.094 0.044 0.000 1.037 72 V CA -0.507 61.756 62.300 -0.062 0.000 0.900 72 V CB 0.281 32.042 31.823 -0.103 0.000 0.983 72 V HN 0.395 nan 8.190 nan 0.000 0.459 73 F N 1.868 121.740 119.950 -0.130 0.000 2.640 73 F HA 0.855 5.390 4.527 0.013 0.000 0.324 73 F C -0.440 175.319 175.800 -0.067 0.000 1.077 73 F CA -1.202 56.751 58.000 -0.079 0.000 0.965 73 F CB 1.689 40.623 39.000 -0.110 0.000 1.351 73 F HN 0.356 nan 8.300 nan 0.000 0.487 74 E N 1.052 121.396 120.200 0.241 0.000 2.234 74 E HA 0.546 4.904 4.350 0.014 0.000 0.266 74 E C -1.592 175.294 176.600 0.476 0.000 0.877 74 E CA -1.178 55.354 56.400 0.221 0.000 0.758 74 E CB 3.002 32.885 29.700 0.305 0.000 1.170 74 E HN 0.500 nan 8.360 nan 0.000 0.415 75 V N 3.447 123.634 119.914 0.456 0.000 2.370 75 V HA 0.170 4.299 4.120 0.014 0.000 0.279 75 V C -0.736 175.696 176.094 0.562 0.000 1.029 75 V CA -0.730 61.908 62.300 0.562 0.000 0.870 75 V CB 0.568 32.784 31.823 0.655 0.000 0.984 75 V HN 0.600 nan 8.190 nan 0.000 0.451 76 H N 4.687 123.930 119.070 0.289 0.000 2.640 76 H HA 0.511 5.075 4.556 0.014 0.000 0.297 76 H C -0.228 175.196 175.328 0.160 0.000 1.073 76 H CA -0.402 55.778 56.048 0.221 0.000 1.305 76 H CB 1.101 31.023 29.762 0.266 0.000 1.404 76 H HN 0.606 nan 8.280 nan 0.000 0.459 77 L N 3.383 124.740 121.223 0.223 0.000 2.309 77 L HA 0.463 4.812 4.340 0.014 0.000 0.282 77 L C -0.565 176.276 176.870 -0.048 0.000 1.036 77 L CA -0.599 54.242 54.840 0.001 0.000 0.806 77 L CB 0.829 42.870 42.059 -0.029 0.000 1.220 77 L HN 0.551 nan 8.230 nan 0.000 0.429 78 N N 3.144 121.782 118.700 -0.103 0.000 2.287 78 N HA 0.354 5.103 4.740 0.014 0.000 0.289 78 N C -1.565 173.954 175.510 0.015 0.000 1.066 78 N CA -0.587 52.440 53.050 -0.037 0.000 0.841 78 N CB 1.885 40.370 38.487 -0.004 0.000 1.599 78 N HN 0.566 nan 8.380 nan 0.000 0.476 79 L N 2.863 124.077 121.223 -0.015 0.000 2.369 79 L HA 0.368 4.717 4.340 0.014 0.000 0.279 79 L C 0.838 177.648 176.870 -0.101 0.000 1.108 79 L CA 0.581 55.347 54.840 -0.123 0.000 0.852 79 L CB 0.500 42.479 42.059 -0.133 0.000 1.169 79 L HN 0.637 nan 8.230 nan 0.000 0.452 80 E N 2.873 122.998 120.200 -0.125 0.000 2.201 80 E HA 0.104 4.463 4.350 0.014 0.000 0.193 80 E C 0.012 176.573 176.600 -0.065 0.000 0.957 80 E CA 0.461 56.816 56.400 -0.075 0.000 0.858 80 E CB 0.378 30.038 29.700 -0.066 0.000 0.816 80 E HN 0.649 nan 8.360 nan 0.000 0.475 81 E N 0.629 120.780 120.200 -0.081 0.000 2.321 81 E HA 0.339 4.698 4.350 0.014 0.000 0.278 81 E C -1.773 174.808 176.600 -0.032 0.000 0.902 81 E CA -0.726 55.646 56.400 -0.046 0.000 0.758 81 E CB 1.682 31.360 29.700 -0.036 0.000 1.213 81 E HN -0.015 nan 8.360 nan 0.000 0.426 82 L N 3.551 124.768 121.223 -0.011 0.000 2.491 82 L HA 0.448 4.797 4.340 0.014 0.000 0.267 82 L C -0.927 175.951 176.870 0.015 0.000 0.971 82 L CA -0.097 54.751 54.840 0.013 0.000 0.857 82 L CB 1.448 43.493 42.059 -0.023 0.000 1.226 82 L HN 0.646 nan 8.230 nan 0.000 0.408 83 S N 3.909 119.632 115.700 0.039 0.000 2.801 83 S HA 0.576 5.054 4.470 0.014 0.000 0.312 83 S C 1.052 175.645 174.600 -0.012 0.000 1.112 83 S CA -0.333 57.880 58.200 0.022 0.000 0.943 83 S CB 1.313 64.543 63.200 0.051 0.000 1.269 83 S HN 0.716 nan 8.310 nan 0.000 0.558 84 R N -0.754 119.700 120.500 -0.076 0.000 2.081 84 R HA 0.011 4.359 4.340 0.014 0.000 0.235 84 R C 0.885 176.940 176.300 -0.408 0.000 1.131 84 R CA 1.825 57.741 56.100 -0.306 0.000 0.960 84 R CB -0.354 29.645 30.300 -0.501 0.000 0.856 84 R HN 0.708 nan 8.270 nan 0.000 0.436 85 F N -0.946 119.034 119.950 0.050 0.000 2.706 85 F HA 0.201 4.736 4.527 0.012 0.000 0.308 85 F C 0.380 176.219 175.800 0.065 0.000 1.095 85 F CA 0.073 58.107 58.000 0.056 0.000 1.244 85 F CB 1.045 40.063 39.000 0.029 0.000 1.063 85 F HN -0.030 nan 8.300 nan 0.000 0.582 86 T N -1.454 113.228 114.554 0.213 0.000 2.883 86 T HA 0.704 5.063 4.350 0.014 0.000 0.296 86 T C -0.935 173.864 174.700 0.166 0.000 1.117 86 T CA -0.721 61.442 62.100 0.105 0.000 1.006 86 T CB 2.343 71.229 68.868 0.031 0.000 1.191 86 T HN 0.026 nan 8.240 nan 0.000 0.508 87 F N -1.570 118.378 119.950 -0.003 0.000 2.631 87 F HA 0.823 5.357 4.527 0.011 0.000 0.308 87 F C -1.023 174.708 175.800 -0.116 0.000 1.097 87 F CA -1.019 56.911 58.000 -0.117 0.000 0.952 87 F CB 1.625 40.495 39.000 -0.216 0.000 1.307 87 F HN 0.656 nan 8.300 nan 0.000 0.450 88 T N 2.336 116.850 114.554 -0.067 0.000 2.881 88 T HA 0.601 4.959 4.350 0.014 0.000 0.290 88 T C -1.470 173.090 174.700 -0.233 0.000 1.000 88 T CA -0.387 61.659 62.100 -0.091 0.000 0.978 88 T CB 1.122 69.954 68.868 -0.060 0.000 0.997 88 T HN 0.435 nan 8.240 nan 0.000 0.443 89 F N 2.245 122.221 119.950 0.043 0.000 2.450 89 F HA 0.615 5.149 4.527 0.012 0.000 0.332 89 F C 1.018 176.565 175.800 -0.421 0.000 1.093 89 F CA -0.797 57.059 58.000 -0.240 0.000 1.003 89 F CB 1.720 40.500 39.000 -0.367 0.000 1.151 89 F HN 0.560 nan 8.300 nan 0.000 0.474 90 S N 1.717 117.251 115.700 -0.278 0.000 2.638 90 S HA 0.789 5.267 4.470 0.014 0.000 0.298 90 S C -1.484 172.731 174.600 -0.642 0.000 1.111 90 S CA -0.608 57.393 58.200 -0.331 0.000 1.027 90 S CB 1.255 64.384 63.200 -0.119 0.000 1.064 90 S HN 0.458 nan 8.310 nan 0.000 0.525 91 Y N -0.184 120.024 120.300 -0.153 0.000 2.457 91 Y HA 0.645 5.203 4.550 0.014 0.000 0.343 91 Y C -0.456 175.344 175.900 -0.167 0.000 0.994 91 Y CA -1.095 56.890 58.100 -0.191 0.000 1.031 91 Y CB 1.562 39.675 38.460 -0.579 0.000 1.246 91 Y HN 0.588 nan 8.280 nan 0.000 0.449 92 I N 3.250 123.850 120.570 0.050 0.000 2.436 92 I HA 0.498 4.676 4.170 0.014 0.000 0.289 92 I C -1.045 174.946 176.117 -0.210 0.000 1.010 92 I CA -1.123 60.066 61.300 -0.185 0.000 1.098 92 I CB 1.876 39.668 38.000 -0.347 0.000 1.266 92 I HN 0.266 nan 8.210 nan 0.000 0.434 93 V N 6.344 126.102 119.914 -0.259 0.000 2.370 93 V HA 0.426 4.555 4.120 0.014 0.000 0.279 93 V C -0.577 175.302 176.094 -0.359 0.000 1.029 93 V CA -0.385 61.863 62.300 -0.086 0.000 0.870 93 V CB 0.992 32.860 31.823 0.075 0.000 0.984 93 V HN 0.370 nan 8.190 nan 0.000 0.451 94 F N 3.737 123.726 119.950 0.064 0.000 2.495 94 F HA 0.577 5.112 4.527 0.015 0.000 0.327 94 F C 0.349 176.207 175.800 0.097 0.000 1.103 94 F CA -0.963 57.050 58.000 0.023 0.000 0.949 94 F CB 2.018 40.986 39.000 -0.054 0.000 1.142 94 F HN 0.422 nan 8.300 nan 0.000 0.457 95 K N 2.407 122.960 120.400 0.255 0.000 2.367 95 K HA 0.538 4.866 4.320 0.014 0.000 0.263 95 K C -0.148 176.550 176.600 0.164 0.000 1.000 95 K CA -0.475 55.934 56.287 0.202 0.000 0.891 95 K CB 1.921 34.509 32.500 0.147 0.000 1.117 95 K HN 0.853 nan 8.250 nan 0.000 0.443 96 E N 1.621 121.898 120.200 0.128 0.000 3.365 96 E HA -0.327 4.032 4.350 0.014 0.000 0.433 96 E C 0.166 176.804 176.600 0.063 0.000 1.581 96 E CA 2.165 58.608 56.400 0.072 0.000 1.316 96 E CB -0.776 28.957 29.700 0.054 0.000 1.452 96 E HN 0.865 nan 8.360 nan 0.000 0.452 97 D N 0.238 120.672 120.400 0.056 0.000 2.350 97 D HA 0.089 4.738 4.640 0.014 0.000 0.213 97 D C 0.244 176.633 176.300 0.149 0.000 1.031 97 D CA 0.308 54.331 54.000 0.038 0.000 0.861 97 D CB 0.243 41.052 40.800 0.015 0.000 0.926 97 D HN 0.076 nan 8.370 nan 0.000 0.520 98 I N 1.756 122.436 120.570 0.185 0.000 2.371 98 I HA 0.207 4.386 4.170 0.014 0.000 0.290 98 I C 0.653 176.902 176.117 0.220 0.000 1.028 98 I CA -1.031 60.369 61.300 0.168 0.000 1.345 98 I CB 0.773 38.839 38.000 0.111 0.000 1.407 98 I HN -0.218 nan 8.210 nan 0.000 0.501 99 A N 6.321 129.227 122.820 0.143 0.000 2.347 99 A HA 0.395 4.724 4.320 0.014 0.000 0.287 99 A C 0.946 178.473 177.584 -0.094 0.000 1.199 99 A CA -0.294 51.699 52.037 -0.072 0.000 0.851 99 A CB 0.574 19.523 19.000 -0.086 0.000 1.118 99 A HN 0.629 nan 8.150 nan 0.000 0.525 100 V N 1.947 121.777 119.914 -0.141 0.000 2.685 100 V HA 0.385 4.514 4.120 0.014 0.000 0.244 100 V C 1.154 177.181 176.094 -0.113 0.000 1.054 100 V CA 1.926 64.177 62.300 -0.081 0.000 1.076 100 V CB -0.205 31.590 31.823 -0.047 0.000 0.725 100 V HN 1.178 nan 8.190 nan 0.000 0.467 101 A N -0.582 122.135 122.820 -0.172 0.000 2.597 101 A HA 0.715 5.044 4.320 0.014 0.000 0.292 101 A C -1.245 176.205 177.584 -0.222 0.000 1.057 101 A CA -0.685 51.211 52.037 -0.235 0.000 0.674 101 A CB 1.451 20.305 19.000 -0.243 0.000 1.278 101 A HN 0.118 nan 8.150 nan 0.000 0.416 102 K N -0.168 120.086 120.400 -0.242 0.000 2.464 102 K HA 0.799 5.127 4.320 0.014 0.000 0.253 102 K C -0.689 175.815 176.600 -0.160 0.000 0.933 102 K CA -0.325 55.867 56.287 -0.159 0.000 0.801 102 K CB 2.591 35.035 32.500 -0.093 0.000 1.271 102 K HN 1.340 nan 8.250 nan 0.000 0.430 103 A N 1.905 124.660 122.820 -0.109 0.000 2.602 103 A HA 0.733 5.062 4.320 0.014 0.000 0.290 103 A C -1.790 175.882 177.584 0.147 0.000 1.114 103 A CA -0.901 51.086 52.037 -0.083 0.000 0.683 103 A CB 1.462 20.108 19.000 -0.591 0.000 1.281 103 A HN 0.894 nan 8.150 nan 0.000 0.416 104 N N -1.132 117.723 118.700 0.259 0.000 2.484 104 N HA 0.706 5.455 4.740 0.014 0.000 0.269 104 N C -1.014 174.710 175.510 0.358 0.000 1.237 104 N CA 0.004 53.228 53.050 0.291 0.000 0.838 104 N CB 1.937 40.506 38.487 0.137 0.000 1.593 104 N HN 0.866 nan 8.380 nan 0.000 0.485 105 T N -2.637 112.152 114.554 0.392 0.000 2.909 105 T HA 0.597 4.955 4.350 0.014 0.000 0.299 105 T C -1.110 173.589 174.700 -0.002 0.000 1.073 105 T CA -0.889 61.344 62.100 0.221 0.000 0.999 105 T CB 1.973 71.071 68.868 0.384 0.000 1.098 105 T HN 0.748 nan 8.240 nan 0.000 0.477 106 K N 1.277 121.499 120.400 -0.295 0.000 2.324 106 K HA 0.604 4.932 4.320 0.014 0.000 0.253 106 K C -1.532 174.691 176.600 -0.630 0.000 0.932 106 K CA -0.706 55.385 56.287 -0.327 0.000 0.799 106 K CB 1.195 33.590 32.500 -0.175 0.000 1.154 106 K HN 0.896 nan 8.250 nan 0.000 0.425 107 H N 0.214 119.009 119.070 -0.457 0.000 2.895 107 H HA 0.473 5.037 4.556 0.012 0.000 0.373 107 H C -0.540 174.463 175.328 -0.540 0.000 1.174 107 H CA -0.635 55.070 56.048 -0.572 0.000 1.144 107 H CB 1.482 30.640 29.762 -1.005 0.000 1.793 107 H HN 0.865 nan 8.280 nan 0.000 0.551 108 C N 0.659 119.874 119.300 -0.142 0.000 3.119 108 C HA 0.859 5.328 4.460 0.014 0.000 0.359 108 C C -0.682 174.372 174.990 0.106 0.000 1.486 108 C CA -0.934 58.082 59.018 -0.003 0.000 1.556 108 C CB 0.928 28.689 27.740 0.035 0.000 2.063 108 C HN 0.726 nan 8.230 nan 0.000 0.454 109 M N 1.277 120.982 119.600 0.174 0.000 2.530 109 M HA 0.692 5.181 4.480 0.014 0.000 0.307 109 M C -1.268 175.123 176.300 0.152 0.000 1.161 109 M CA -0.492 54.922 55.300 0.190 0.000 0.903 109 M CB 2.251 34.988 32.600 0.228 0.000 1.711 109 M HN 0.595 nan 8.290 nan 0.000 0.451 110 V N 1.855 121.849 119.914 0.133 0.000 2.876 110 V HA 0.622 4.750 4.120 0.014 0.000 0.312 110 V C -0.847 175.304 176.094 0.095 0.000 1.085 110 V CA -0.744 61.617 62.300 0.103 0.000 0.945 110 V CB 2.581 34.452 31.823 0.081 0.000 1.017 110 V HN 0.792 nan 8.190 nan 0.000 0.428 111 K N 2.645 123.094 120.400 0.080 0.000 2.501 111 K HA 0.418 4.747 4.320 0.014 0.000 0.252 111 K C -0.323 176.310 176.600 0.054 0.000 0.934 111 K CA -0.622 55.706 56.287 0.067 0.000 0.797 111 K CB 1.249 33.791 32.500 0.070 0.000 1.270 111 K HN 0.676 nan 8.250 nan 0.000 0.431 112 N N 2.271 120.997 118.700 0.044 0.000 2.714 112 N HA -0.220 4.529 4.740 0.014 0.000 0.252 112 N C 0.467 175.997 175.510 0.033 0.000 1.014 112 N CA 1.636 54.707 53.050 0.035 0.000 0.735 112 N CB -1.219 37.287 38.487 0.033 0.000 0.924 112 N HN 1.089 nan 8.380 nan 0.000 0.540 113 G N -1.837 106.984 108.800 0.035 0.000 2.184 113 G HA2 -0.375 3.593 3.960 0.014 0.000 0.264 113 G HA3 -0.375 3.593 3.960 0.014 0.000 0.264 113 G C 0.065 174.981 174.900 0.027 0.000 0.975 113 G CA 1.190 46.307 45.100 0.029 0.000 0.642 113 G HN 0.552 nan 8.290 nan 0.000 0.536 114 K N -0.398 120.023 120.400 0.035 0.000 2.318 114 K HA 0.709 5.037 4.320 0.014 0.000 0.249 114 K C 0.483 177.111 176.600 0.048 0.000 0.942 114 K CA -0.993 55.313 56.287 0.032 0.000 0.808 114 K CB 1.916 34.435 32.500 0.032 0.000 1.189 114 K HN 0.161 nan 8.250 nan 0.000 0.428 115 I N 2.712 123.301 120.570 0.031 0.000 2.752 115 I HA -0.006 4.173 4.170 0.014 0.000 0.289 115 I C 0.081 176.273 176.117 0.125 0.000 1.197 115 I CA 0.023 61.355 61.300 0.052 0.000 1.432 115 I CB 0.169 38.144 38.000 -0.042 0.000 1.359 115 I HN 0.302 nan 8.210 nan 0.000 0.571 116 V N 2.677 122.715 119.914 0.208 0.000 2.914 116 V HA 0.597 4.726 4.120 0.014 0.000 0.314 116 V C 0.145 176.448 176.094 0.349 0.000 1.084 116 V CA -0.896 61.557 62.300 0.256 0.000 0.963 116 V CB 1.613 33.529 31.823 0.154 0.000 1.025 116 V HN 0.801 nan 8.190 nan 0.000 0.432 117 S N 3.288 119.121 115.700 0.221 0.000 2.558 117 S HA 0.371 4.850 4.470 0.014 0.000 0.288 117 S C 0.146 174.742 174.600 -0.007 0.000 1.318 117 S CA -0.417 57.695 58.200 -0.147 0.000 1.056 117 S CB -0.267 62.742 63.200 -0.317 0.000 0.853 117 S HN 0.761 nan 8.310 nan 0.000 0.505 118 I N 3.469 124.029 120.570 -0.017 0.000 2.742 118 I HA 0.105 4.283 4.170 0.014 0.000 0.287 118 I C -1.960 174.162 176.117 0.008 0.000 1.186 118 I CA -1.424 59.906 61.300 0.050 0.000 1.417 118 I CB -0.328 37.712 38.000 0.066 0.000 1.377 118 I HN 0.453 nan 8.210 nan 0.000 0.556 119 P HA 0.035 nan 4.420 nan 0.000 0.267 119 P C 0.311 177.624 177.300 0.021 0.000 1.200 119 P CA -0.203 62.917 63.100 0.033 0.000 0.772 119 P CB 0.579 32.319 31.700 0.067 0.000 0.855 120 K N 2.123 122.533 120.400 0.018 0.000 2.074 120 K HA -0.245 4.083 4.320 0.014 0.000 0.209 120 K C 1.759 178.384 176.600 0.041 0.000 1.048 120 K CA 1.980 58.276 56.287 0.015 0.000 0.926 120 K CB -0.150 32.355 32.500 0.009 0.000 0.713 120 K HN 0.657 nan 8.250 nan 0.000 0.444 121 E N 0.671 120.921 120.200 0.083 0.000 2.209 121 E HA -0.159 4.200 4.350 0.014 0.000 0.196 121 E C 1.778 178.512 176.600 0.223 0.000 0.993 121 E CA 1.321 57.819 56.400 0.162 0.000 0.819 121 E CB -0.154 29.681 29.700 0.225 0.000 0.745 121 E HN 0.071 nan 8.360 nan 0.000 0.477 122 V N 1.364 121.334 119.914 0.093 0.000 2.500 122 V HA -0.115 4.013 4.120 0.014 0.000 0.243 122 V C 2.423 178.469 176.094 -0.081 0.000 1.039 122 V CA 0.808 63.075 62.300 -0.054 0.000 1.053 122 V CB -0.384 31.364 31.823 -0.125 0.000 0.695 122 V HN 0.210 nan 8.190 nan 0.000 0.463 123 L N 0.101 121.291 121.223 -0.056 0.000 2.081 123 L HA -0.260 4.089 4.340 0.014 0.000 0.212 123 L C 2.542 179.391 176.870 -0.034 0.000 1.080 123 L CA 1.855 56.657 54.840 -0.062 0.000 0.754 123 L CB -0.636 41.399 42.059 -0.040 0.000 0.893 123 L HN 0.421 nan 8.230 nan 0.000 0.433 124 E N -0.457 119.742 120.200 -0.002 0.000 2.150 124 E HA -0.182 4.177 4.350 0.014 0.000 0.193 124 E C 2.136 178.738 176.600 0.003 0.000 0.985 124 E CA 1.573 57.979 56.400 0.009 0.000 0.814 124 E CB 0.007 29.721 29.700 0.024 0.000 0.752 124 E HN 0.558 nan 8.360 nan 0.000 0.466 125 V N -1.678 118.234 119.914 -0.003 0.000 2.878 125 V HA -0.015 4.114 4.120 0.014 0.000 0.250 125 V C 1.986 178.038 176.094 -0.069 0.000 1.075 125 V CA 0.653 62.919 62.300 -0.057 0.000 1.096 125 V CB -0.402 31.392 31.823 -0.048 0.000 0.724 125 V HN 0.131 nan 8.190 nan 0.000 0.467 126 L N -0.114 121.089 121.223 -0.034 0.000 2.093 126 L HA 0.026 4.375 4.340 0.014 0.000 0.208 126 L C 1.809 178.776 176.870 0.161 0.000 1.085 126 L CA 1.322 56.208 54.840 0.077 0.000 0.755 126 L CB -0.378 41.572 42.059 -0.183 0.000 0.904 126 L HN 0.291 nan 8.230 nan 0.000 0.435 127 K N 0.000 120.437 120.400 0.062 0.000 2.780 127 K HA 0.000 4.329 4.320 0.014 0.000 0.191 127 K CA 0.000 56.326 56.287 0.065 0.000 0.838 127 K CB 0.000 32.513 32.500 0.021 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543