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 2egr_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 0.000 177.361 177.300 0.102 0.000 1.155 2 P CA 0.000 63.165 63.100 0.108 0.000 0.800 2 P CB 0.000 31.782 31.700 0.137 0.000 0.726 3 F N 1.601 121.590 119.950 0.064 0.000 2.427 3 F HA 0.683 5.210 4.527 -0.000 0.000 0.352 3 F C 0.082 175.896 175.800 0.024 0.000 1.100 3 F CA -0.598 57.462 58.000 0.101 0.000 1.191 3 F CB 0.393 39.563 39.000 0.283 0.000 1.128 3 F HN 0.364 nan 8.300 nan 0.000 0.533 4 I N 7.272 127.288 120.570 -0.924 0.000 2.378 4 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 4 I C -1.451 174.276 176.117 -0.650 0.000 0.992 4 I CA -0.988 59.917 61.300 -0.659 0.000 1.154 4 I CB 1.493 39.130 38.000 -0.605 0.000 1.315 4 I HN 0.548 nan 8.210 nan 0.000 0.448 5 Y N 7.048 127.177 120.300 -0.285 0.000 2.328 5 Y HA 0.537 5.087 4.550 -0.001 0.000 0.336 5 Y C -0.480 175.340 175.900 -0.132 0.000 0.960 5 Y CA -0.873 57.157 58.100 -0.117 0.000 1.134 5 Y CB 1.098 39.644 38.460 0.143 0.000 1.166 5 Y HN 0.513 nan 8.280 nan 0.000 0.464 6 R N 4.850 124.966 120.500 -0.640 0.000 2.514 6 R HA 0.743 5.083 4.340 -0.001 0.000 0.301 6 R C -1.539 174.225 176.300 -0.893 0.000 0.962 6 R CA -0.819 54.906 56.100 -0.625 0.000 0.882 6 R CB 0.948 31.022 30.300 -0.377 0.000 1.143 6 R HN 0.728 nan 8.270 nan 0.000 0.452 7 R N 2.097 121.985 120.500 -1.021 0.000 2.668 7 R HA 0.373 4.713 4.340 -0.001 0.000 0.272 7 R C -1.783 173.929 176.300 -0.981 0.000 1.019 7 R CA -0.800 54.648 56.100 -1.087 0.000 0.894 7 R CB 1.294 30.765 30.300 -1.381 0.000 1.228 7 R HN 0.682 nan 8.270 nan 0.000 0.460 8 R N 3.003 123.200 120.500 -0.504 0.000 2.532 8 R HA 0.547 4.886 4.340 -0.001 0.000 0.295 8 R C -0.889 175.377 176.300 -0.057 0.000 0.968 8 R CA -0.742 55.208 56.100 -0.251 0.000 0.916 8 R CB 1.500 31.700 30.300 -0.168 0.000 1.124 8 R HN 0.433 nan 8.270 nan 0.000 0.463 9 V N 5.196 125.163 119.914 0.089 0.000 2.529 9 V HA 0.018 4.138 4.120 -0.001 0.000 0.292 9 V C 0.247 176.415 176.094 0.122 0.000 1.028 9 V CA 0.133 62.521 62.300 0.148 0.000 1.074 9 V CB 1.076 32.979 31.823 0.134 0.000 0.958 9 V HN 0.718 nan 8.190 nan 0.000 0.481 10 Q N 2.337 122.178 119.800 0.068 0.000 2.227 10 Q HA 0.308 4.647 4.340 -0.001 0.000 0.245 10 Q C 0.716 176.761 176.000 0.074 0.000 0.926 10 Q CA -0.599 55.237 55.803 0.055 0.000 0.895 10 Q CB 1.161 29.697 28.738 -0.337 0.000 1.230 10 Q HN 0.694 nan 8.270 nan 0.000 0.450 11 F N 1.698 121.664 119.950 0.026 0.000 2.134 11 F HA -0.282 4.244 4.527 -0.001 0.000 0.299 11 F C 1.958 177.701 175.800 -0.094 0.000 1.097 11 F CA 1.781 59.664 58.000 -0.194 0.000 1.264 11 F CB -0.133 38.611 39.000 -0.428 0.000 1.001 11 F HN 0.715 nan 8.300 nan 0.000 0.479 12 Y N -0.584 119.812 120.300 0.161 0.000 2.574 12 Y HA -0.013 4.537 4.550 -0.001 0.000 0.294 12 Y C 1.627 177.528 175.900 0.001 0.000 1.142 12 Y CA 0.924 59.063 58.100 0.064 0.000 1.314 12 Y CB -1.630 36.881 38.460 0.086 0.000 0.991 12 Y HN 0.188 nan 8.280 nan 0.000 0.555 13 E N 0.977 120.973 120.200 -0.340 0.000 2.435 13 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 13 E C 0.814 177.350 176.600 -0.106 0.000 1.029 13 E CA 0.678 56.966 56.400 -0.187 0.000 0.865 13 E CB 0.003 29.583 29.700 -0.199 0.000 0.833 13 E HN 0.602 nan 8.360 nan 0.000 0.510 14 T N 0.029 114.488 114.554 -0.158 0.000 2.849 14 T HA 0.243 4.593 4.350 -0.001 0.000 0.284 14 T C -0.055 174.579 174.700 -0.110 0.000 1.004 14 T CA -0.893 61.117 62.100 -0.150 0.000 1.021 14 T CB 1.433 70.127 68.868 -0.290 0.000 1.013 14 T HN -0.049 nan 8.240 nan 0.000 0.527 15 D N -0.505 119.865 120.400 -0.050 0.000 2.654 15 D HA 0.557 5.196 4.640 -0.001 0.000 0.255 15 D C 1.210 177.492 176.300 -0.030 0.000 1.101 15 D CA -0.622 53.366 54.000 -0.020 0.000 1.116 15 D CB 0.591 41.438 40.800 0.080 0.000 1.348 15 D HN 0.591 nan 8.370 nan 0.000 0.609 16 A N -0.884 121.934 122.820 -0.004 0.000 2.125 16 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 16 A C 1.719 179.311 177.584 0.014 0.000 1.156 16 A CA 1.056 53.094 52.037 0.002 0.000 0.671 16 A CB -0.720 18.287 19.000 0.011 0.000 0.794 16 A HN 0.409 nan 8.150 nan 0.000 0.459 17 Q N -1.277 118.539 119.800 0.027 0.000 2.436 17 Q HA 0.045 4.384 4.340 -0.001 0.000 0.209 17 Q C 1.368 177.401 176.000 0.055 0.000 0.965 17 Q CA 0.877 56.702 55.803 0.037 0.000 0.910 17 Q CB -0.308 28.453 28.738 0.038 0.000 0.980 17 Q HN 1.003 nan 8.270 nan 0.000 0.491 18 G N 1.386 110.210 108.800 0.040 0.000 2.136 18 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.242 18 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.242 18 G C 0.295 175.303 174.900 0.180 0.000 0.989 18 G CA 0.575 45.713 45.100 0.064 0.000 0.682 18 G HN 0.450 nan 8.290 nan 0.000 0.522 19 I N -2.893 117.756 120.570 0.131 0.000 3.067 19 I HA 0.831 5.001 4.170 -0.001 0.000 0.312 19 I C 0.469 176.617 176.117 0.051 0.000 1.073 19 I CA -1.719 59.658 61.300 0.128 0.000 1.016 19 I CB 1.888 39.933 38.000 0.075 0.000 1.227 19 I HN -0.130 nan 8.210 nan 0.000 0.456 20 V N 2.649 122.578 119.914 0.025 0.000 2.529 20 V HA -0.021 4.099 4.120 -0.001 0.000 0.292 20 V C 0.327 176.467 176.094 0.077 0.000 1.028 20 V CA 0.252 62.554 62.300 0.004 0.000 1.074 20 V CB -0.404 31.346 31.823 -0.121 0.000 0.958 20 V HN 0.739 nan 8.190 nan 0.000 0.481 21 H N 5.402 124.441 119.070 -0.052 0.000 2.928 21 H HA 0.016 4.572 4.556 -0.001 0.000 0.338 21 H C 1.751 177.059 175.328 -0.035 0.000 1.047 21 H CA 0.423 56.427 56.048 -0.072 0.000 1.435 21 H CB 0.551 30.227 29.762 -0.143 0.000 1.428 21 H HN 0.818 nan 8.280 nan 0.000 0.590 22 H N 2.089 120.815 119.070 -0.572 0.000 2.422 22 H HA -0.164 4.391 4.556 -0.001 0.000 0.298 22 H C 1.713 177.094 175.328 0.089 0.000 1.098 22 H CA 1.385 57.202 56.048 -0.385 0.000 1.315 22 H CB -0.426 28.795 29.762 -0.902 0.000 1.382 22 H HN 0.565 nan 8.280 nan 0.000 0.523 23 S N 0.685 116.264 115.700 -0.202 0.000 2.447 23 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 23 S C 1.640 176.328 174.600 0.146 0.000 1.006 23 S CA 0.863 59.157 58.200 0.157 0.000 0.957 23 S CB -0.499 62.754 63.200 0.087 0.000 0.773 23 S HN 0.572 nan 8.310 nan 0.000 0.507 24 N N 0.032 118.707 118.700 -0.041 0.000 2.409 24 N HA 0.072 4.812 4.740 -0.001 0.000 0.179 24 N C 1.092 176.129 175.510 -0.790 0.000 1.032 24 N CA 0.876 53.697 53.050 -0.381 0.000 0.898 24 N CB -0.297 37.888 38.487 -0.505 0.000 0.971 24 N HN 0.461 nan 8.380 nan 0.000 0.441 25 Y N 0.008 119.858 120.300 -0.751 0.000 2.207 25 Y HA -0.209 4.341 4.550 -0.001 0.000 0.287 25 Y C 1.503 176.468 175.900 -1.557 0.000 1.156 25 Y CA 0.965 58.401 58.100 -1.107 0.000 1.182 25 Y CB -0.290 37.644 38.460 -0.876 0.000 0.979 25 Y HN 0.062 nan 8.280 nan 0.000 0.521 26 F N -0.292 119.357 119.950 -0.501 0.000 2.216 26 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 26 F C 2.228 177.880 175.800 -0.246 0.000 1.085 26 F CA 1.220 59.045 58.000 -0.292 0.000 1.326 26 F CB -0.567 38.419 39.000 -0.023 0.000 1.027 26 F HN -0.097 nan 8.300 nan 0.000 0.497 27 R N -0.962 119.456 120.500 -0.136 0.000 2.075 27 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 27 R C 2.071 178.373 176.300 0.003 0.000 1.126 27 R CA 1.383 57.446 56.100 -0.060 0.000 0.963 27 R CB -0.716 29.534 30.300 -0.083 0.000 0.858 27 R HN 0.226 nan 8.270 nan 0.000 0.435 28 Y N 0.184 120.365 120.300 -0.198 0.000 2.165 28 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 28 Y C 2.137 178.015 175.900 -0.036 0.000 1.155 28 Y CA 0.593 58.641 58.100 -0.086 0.000 1.164 28 Y CB -0.832 37.533 38.460 -0.159 0.000 0.978 28 Y HN -0.061 nan 8.280 nan 0.000 0.513 29 F N 0.200 120.171 119.950 0.035 0.000 2.171 29 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 29 F C 2.459 178.220 175.800 -0.065 0.000 1.090 29 F CA 1.154 59.027 58.000 -0.212 0.000 1.293 29 F CB -1.246 37.322 39.000 -0.719 0.000 1.013 29 F HN 0.175 nan 8.300 nan 0.000 0.486 30 E N 0.674 120.965 120.200 0.151 0.000 2.077 30 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 30 E C 1.952 178.559 176.600 0.011 0.000 0.989 30 E CA 1.445 57.903 56.400 0.096 0.000 0.800 30 E CB -0.101 29.658 29.700 0.099 0.000 0.746 30 E HN 0.505 nan 8.360 nan 0.000 0.452 31 E N 0.287 120.481 120.200 -0.010 0.000 2.085 31 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 31 E C 2.072 178.367 176.600 -0.507 0.000 0.994 31 E CA 0.957 57.249 56.400 -0.179 0.000 0.801 31 E CB -0.165 29.480 29.700 -0.092 0.000 0.743 31 E HN 0.360 nan 8.360 nan 0.000 0.453 32 A N 1.689 124.241 122.820 -0.448 0.000 1.877 32 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 32 A C 2.086 179.610 177.584 -0.100 0.000 1.186 32 A CA 1.307 53.166 52.037 -0.298 0.000 0.620 32 A CB -0.424 18.682 19.000 0.176 0.000 0.822 32 A HN 0.084 nan 8.150 nan 0.000 0.443 33 R N -0.913 119.527 120.500 -0.101 0.000 2.105 33 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 33 R C 2.344 178.580 176.300 -0.108 0.000 1.135 33 R CA 1.235 57.207 56.100 -0.214 0.000 0.967 33 R CB -0.658 29.522 30.300 -0.201 0.000 0.861 33 R HN 0.546 nan 8.270 nan 0.000 0.442 34 G N 0.988 109.739 108.800 -0.082 0.000 2.408 34 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 34 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 34 G C 1.251 176.136 174.900 -0.025 0.000 1.150 34 G CA 0.319 45.405 45.100 -0.023 0.000 0.776 34 G HN 0.177 nan 8.290 nan 0.000 0.542 35 E N 0.138 120.310 120.200 -0.046 0.000 2.107 35 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 35 E C 1.973 178.492 176.600 -0.135 0.000 0.982 35 E CA 0.130 56.566 56.400 0.060 0.000 0.809 35 E CB -0.473 29.399 29.700 0.286 0.000 0.756 35 E HN 0.425 nan 8.360 nan 0.000 0.459 36 F N 1.750 121.298 119.950 -0.671 0.000 2.043 36 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 36 F C 2.100 177.579 175.800 -0.534 0.000 1.118 36 F CA 1.587 58.875 58.000 -1.187 0.000 1.202 36 F CB -0.422 37.996 39.000 -0.969 0.000 0.965 36 F HN -0.060 nan 8.300 nan 0.000 0.482 37 L N -0.203 120.841 121.223 -0.299 0.000 2.056 37 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 37 L C 2.692 179.469 176.870 -0.154 0.000 1.078 37 L CA 1.669 56.362 54.840 -0.244 0.000 0.749 37 L CB -0.786 41.236 42.059 -0.062 0.000 0.901 37 L HN 0.119 nan 8.230 nan 0.000 0.433 38 R N 0.495 120.946 120.500 -0.081 0.000 2.083 38 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 38 R C 2.638 178.911 176.300 -0.044 0.000 1.137 38 R CA 1.895 57.986 56.100 -0.014 0.000 0.951 38 R CB -0.252 30.068 30.300 0.033 0.000 0.851 38 R HN 0.444 nan 8.270 nan 0.000 0.434 39 S N 0.155 115.803 115.700 -0.088 0.000 2.419 39 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 39 S C 1.397 175.930 174.600 -0.112 0.000 1.016 39 S CA 0.911 59.084 58.200 -0.045 0.000 0.974 39 S CB -0.022 63.217 63.200 0.065 0.000 0.786 39 S HN 0.264 nan 8.310 nan 0.000 0.492 40 K N 0.807 121.064 120.400 -0.238 0.000 2.444 40 K HA 0.238 4.558 4.320 -0.001 0.000 0.193 40 K C 1.330 177.876 176.600 -0.091 0.000 1.024 40 K CA 0.612 56.768 56.287 -0.218 0.000 1.077 40 K CB -0.257 32.001 32.500 -0.403 0.000 0.833 40 K HN 0.625 nan 8.250 nan 0.000 0.517 41 G N 1.879 110.651 108.800 -0.046 0.000 2.136 41 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.242 41 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.242 41 G C -0.316 174.626 174.900 0.070 0.000 0.989 41 G CA -0.160 44.939 45.100 -0.001 0.000 0.682 41 G HN 0.298 nan 8.290 nan 0.000 0.522 42 F N 1.818 121.718 119.950 -0.083 0.000 2.710 42 F HA 0.482 5.009 4.527 -0.001 0.000 0.345 42 F C -2.427 173.359 175.800 -0.024 0.000 1.362 42 F CA -3.383 54.586 58.000 -0.051 0.000 1.175 42 F CB 1.342 40.308 39.000 -0.057 0.000 1.561 42 F HN -0.061 nan 8.300 nan 0.000 0.593 43 P HA 0.023 nan 4.420 nan 0.000 0.272 43 P C 0.734 178.129 177.300 0.159 0.000 1.223 43 P CA 0.081 63.274 63.100 0.154 0.000 0.784 43 P CB 0.711 32.483 31.700 0.121 0.000 0.923 44 Y N 2.461 122.754 120.300 -0.011 0.000 2.193 44 Y HA -0.296 4.253 4.550 -0.001 0.000 0.285 44 Y C 2.328 178.244 175.900 0.026 0.000 1.166 44 Y CA 2.453 60.537 58.100 -0.026 0.000 1.181 44 Y CB -1.134 37.325 38.460 -0.002 0.000 0.976 44 Y HN 0.408 nan 8.280 nan 0.000 0.520 45 S N -0.508 115.162 115.700 -0.050 0.000 2.374 45 S HA -0.272 4.197 4.470 -0.001 0.000 0.227 45 S C 2.080 176.638 174.600 -0.069 0.000 1.037 45 S CA 1.615 59.752 58.200 -0.105 0.000 1.024 45 S CB -0.518 62.679 63.200 -0.005 0.000 0.861 45 S HN 0.307 nan 8.310 nan 0.000 0.456 46 K N 1.455 121.886 120.400 0.051 0.000 2.097 46 K HA 0.195 4.515 4.320 -0.001 0.000 0.205 46 K C 2.121 178.834 176.600 0.188 0.000 1.050 46 K CA 1.411 57.783 56.287 0.141 0.000 0.938 46 K CB -0.724 31.919 32.500 0.238 0.000 0.718 46 K HN 0.538 nan 8.250 nan 0.000 0.442 47 M N -0.100 119.574 119.600 0.123 0.000 2.080 47 M HA -0.207 4.273 4.480 -0.001 0.000 0.260 47 M C 2.063 178.314 176.300 -0.083 0.000 1.068 47 M CA 1.817 57.118 55.300 0.001 0.000 1.109 47 M CB -0.292 32.236 32.600 -0.120 0.000 1.342 47 M HN 0.054 nan 8.290 nan 0.000 0.405 48 R N 0.180 120.520 120.500 -0.267 0.000 2.120 48 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 48 R C 1.537 177.783 176.300 -0.089 0.000 1.123 48 R CA 1.159 57.119 56.100 -0.232 0.000 0.975 48 R CB -0.475 29.613 30.300 -0.353 0.000 0.866 48 R HN 0.396 nan 8.270 nan 0.000 0.446 49 D N 0.626 120.996 120.400 -0.050 0.000 2.219 49 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 49 D C 1.843 178.151 176.300 0.013 0.000 0.970 49 D CA 1.151 55.145 54.000 -0.010 0.000 0.851 49 D CB -0.010 40.794 40.800 0.006 0.000 0.943 49 D HN 0.292 nan 8.370 nan 0.000 0.488 50 M N -1.266 118.355 119.600 0.034 0.000 2.419 50 M HA 0.154 4.633 4.480 -0.001 0.000 0.264 50 M C 1.283 177.605 176.300 0.037 0.000 1.082 50 M CA 1.092 56.422 55.300 0.050 0.000 1.119 50 M CB 0.253 32.909 32.600 0.094 0.000 1.398 50 M HN 0.087 nan 8.290 nan 0.000 0.453 51 G N 1.904 110.718 108.800 0.022 0.000 2.131 51 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.201 51 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.201 51 G C -0.190 174.733 174.900 0.038 0.000 1.000 51 G CA -0.476 44.638 45.100 0.023 0.000 0.680 51 G HN 0.355 nan 8.290 nan 0.000 0.514 52 L N 0.453 121.700 121.223 0.039 0.000 2.334 52 L HA 0.673 5.013 4.340 -0.001 0.000 0.277 52 L C 0.494 177.417 176.870 0.088 0.000 1.075 52 L CA -0.602 54.281 54.840 0.073 0.000 0.804 52 L CB 1.629 43.739 42.059 0.085 0.000 1.174 52 L HN 0.307 nan 8.230 nan 0.000 0.438 53 E N 1.983 122.274 120.200 0.152 0.000 2.210 53 E HA 0.394 4.744 4.350 -0.001 0.000 0.266 53 E C -1.573 175.201 176.600 0.289 0.000 0.883 53 E CA -0.736 55.806 56.400 0.236 0.000 0.761 53 E CB 2.322 32.123 29.700 0.168 0.000 1.156 53 E HN 0.275 nan 8.360 nan 0.000 0.412 54 V N 4.723 124.874 119.914 0.395 0.000 2.406 54 V HA 0.199 4.319 4.120 -0.001 0.000 0.272 54 V C -0.172 176.018 176.094 0.161 0.000 1.043 54 V CA -0.534 61.901 62.300 0.225 0.000 0.915 54 V CB 1.280 33.151 31.823 0.081 0.000 0.988 54 V HN 0.472 nan 8.190 nan 0.000 0.466 55 V N 6.600 126.596 119.914 0.137 0.000 2.370 55 V HA 0.351 4.471 4.120 -0.001 0.000 0.283 55 V C -0.066 176.057 176.094 0.049 0.000 1.023 55 V CA -0.653 61.702 62.300 0.091 0.000 0.857 55 V CB 1.632 33.492 31.823 0.061 0.000 0.985 55 V HN 0.694 nan 8.190 nan 0.000 0.443 56 L N 5.394 126.637 121.223 0.032 0.000 2.360 56 L HA 0.303 4.642 4.340 -0.001 0.000 0.276 56 L C 0.658 177.446 176.870 -0.136 0.000 1.121 56 L CA 0.781 55.552 54.840 -0.115 0.000 0.845 56 L CB 0.548 42.572 42.059 -0.059 0.000 1.143 56 L HN 0.605 nan 8.230 nan 0.000 0.452 57 L N 3.557 124.653 121.223 -0.211 0.000 2.269 57 L HA 0.243 4.583 4.340 -0.001 0.000 0.200 57 L C 0.038 176.839 176.870 -0.116 0.000 1.069 57 L CA 0.309 55.066 54.840 -0.140 0.000 0.804 57 L CB -0.078 41.896 42.059 -0.142 0.000 0.987 57 L HN 0.906 nan 8.230 nan 0.000 0.468 58 N N -1.072 117.547 118.700 -0.135 0.000 2.823 58 N HA 0.640 5.380 4.740 -0.001 0.000 0.251 58 N C -1.200 174.285 175.510 -0.042 0.000 1.392 58 N CA -0.433 52.572 53.050 -0.074 0.000 0.864 58 N CB 1.842 40.304 38.487 -0.041 0.000 1.481 58 N HN -0.027 nan 8.380 nan 0.000 0.508 59 A N -0.228 122.612 122.820 0.033 0.000 2.549 59 A HA 0.696 5.016 4.320 -0.001 0.000 0.297 59 A C -2.234 175.527 177.584 0.295 0.000 1.061 59 A CA -0.652 51.487 52.037 0.171 0.000 0.690 59 A CB 1.146 20.226 19.000 0.134 0.000 1.287 59 A HN 0.843 nan 8.150 nan 0.000 0.402 60 Y N 0.477 120.934 120.300 0.261 0.000 2.470 60 Y HA 0.616 5.165 4.550 -0.001 0.000 0.341 60 Y C -1.015 175.010 175.900 0.208 0.000 1.021 60 Y CA -0.953 57.273 58.100 0.211 0.000 1.025 60 Y CB 1.853 40.364 38.460 0.084 0.000 1.266 60 Y HN 1.115 nan 8.280 nan 0.000 0.448 61 C N 6.616 125.542 119.300 -0.624 0.000 2.535 61 C HA 0.620 5.080 4.460 -0.001 0.000 0.319 61 C C -1.459 172.850 174.990 -1.135 0.000 1.171 61 C CA -0.350 58.175 59.018 -0.822 0.000 1.394 61 C CB 0.758 28.029 27.740 -0.781 0.000 1.990 61 C HN 0.924 nan 8.230 nan 0.000 0.466 62 E N 3.920 123.552 120.200 -0.946 0.000 2.171 62 E HA 0.491 4.840 4.350 -0.001 0.000 0.271 62 E C -1.867 174.361 176.600 -0.620 0.000 0.916 62 E CA -0.513 55.538 56.400 -0.581 0.000 0.774 62 E CB 1.203 30.785 29.700 -0.196 0.000 1.128 62 E HN 0.672 nan 8.360 nan 0.000 0.403 63 Y N 2.298 122.424 120.300 -0.290 0.000 2.369 63 Y HA 0.274 4.824 4.550 -0.001 0.000 0.337 63 Y C 0.763 176.540 175.900 -0.205 0.000 0.961 63 Y CA -0.633 57.277 58.100 -0.317 0.000 1.186 63 Y CB 1.730 39.957 38.460 -0.388 0.000 1.139 63 Y HN 0.520 nan 8.280 nan 0.000 0.494 64 K N 1.549 121.904 120.400 -0.074 0.000 2.240 64 K HA 0.240 4.560 4.320 -0.001 0.000 0.202 64 K C -0.026 176.549 176.600 -0.041 0.000 1.053 64 K CA 0.398 56.652 56.287 -0.055 0.000 0.973 64 K CB 0.507 32.964 32.500 -0.072 0.000 0.924 64 K HN 0.256 nan 8.250 nan 0.000 0.477 65 K N 1.108 121.475 120.400 -0.054 0.000 2.469 65 K HA 0.373 4.692 4.320 -0.001 0.000 0.254 65 K C -2.816 173.723 176.600 -0.102 0.000 0.939 65 K CA -2.092 54.159 56.287 -0.061 0.000 0.812 65 K CB 2.014 34.482 32.500 -0.053 0.000 1.301 65 K HN -0.092 nan 8.250 nan 0.000 0.433 66 P HA 0.348 nan 4.420 nan 0.000 0.276 66 P C -0.545 176.455 177.300 -0.499 0.000 1.252 66 P CA -0.519 62.419 63.100 -0.269 0.000 0.802 66 P CB 0.884 32.404 31.700 -0.301 0.000 1.035 67 L N 0.817 121.810 121.223 -0.385 0.000 2.325 67 L HA 0.476 4.816 4.340 -0.001 0.000 0.278 67 L C -0.030 176.587 176.870 -0.422 0.000 1.023 67 L CA -0.766 53.805 54.840 -0.448 0.000 0.811 67 L CB 0.761 42.624 42.059 -0.325 0.000 1.249 67 L HN 0.242 nan 8.230 nan 0.000 0.431 68 F N 0.284 120.248 119.950 0.024 0.000 2.541 68 F HA 0.319 4.846 4.527 -0.001 0.000 0.331 68 F C 0.054 175.894 175.800 0.068 0.000 1.057 68 F CA -1.057 56.970 58.000 0.046 0.000 0.975 68 F CB 0.536 39.568 39.000 0.052 0.000 1.246 68 F HN 0.224 nan 8.300 nan 0.000 0.484 69 Y N 2.157 122.576 120.300 0.197 0.000 2.895 69 Y HA 0.057 4.607 4.550 -0.001 0.000 0.334 69 Y C 0.989 176.988 175.900 0.165 0.000 1.261 69 Y CA 0.740 58.919 58.100 0.131 0.000 1.560 69 Y CB -0.202 38.347 38.460 0.148 0.000 1.253 69 Y HN 0.725 nan 8.280 nan 0.000 0.582 70 D N 1.885 121.952 120.400 -0.555 0.000 3.006 70 D HA -0.235 4.404 4.640 -0.001 0.000 0.205 70 D C -0.937 175.247 176.300 -0.193 0.000 1.075 70 D CA 1.329 54.973 54.000 -0.594 0.000 1.000 70 D CB -1.178 39.077 40.800 -0.907 0.000 1.097 70 D HN 0.689 nan 8.370 nan 0.000 0.426 71 D N -0.119 120.262 120.400 -0.032 0.000 2.424 71 D HA 0.197 4.837 4.640 -0.001 0.000 0.244 71 D C 0.339 176.677 176.300 0.063 0.000 1.134 71 D CA 0.033 54.066 54.000 0.055 0.000 0.881 71 D CB 1.134 41.996 40.800 0.104 0.000 1.191 71 D HN -0.050 nan 8.370 nan 0.000 0.445 72 V N 4.033 123.957 119.914 0.016 0.000 2.432 72 V HA 0.423 4.543 4.120 -0.001 0.000 0.275 72 V C 0.014 176.122 176.094 0.023 0.000 1.043 72 V CA -0.394 61.864 62.300 -0.070 0.000 0.925 72 V CB 0.091 31.850 31.823 -0.107 0.000 0.985 72 V HN 0.395 nan 8.190 nan 0.000 0.466 73 F N 2.090 121.965 119.950 -0.126 0.000 2.650 73 F HA 0.872 5.399 4.527 -0.001 0.000 0.320 73 F C -0.544 175.220 175.800 -0.059 0.000 1.091 73 F CA -1.215 56.737 58.000 -0.079 0.000 0.962 73 F CB 1.736 40.666 39.000 -0.116 0.000 1.363 73 F HN 0.392 nan 8.300 nan 0.000 0.482 74 E N 1.077 121.413 120.200 0.228 0.000 2.272 74 E HA 0.544 4.893 4.350 -0.001 0.000 0.269 74 E C -1.655 175.240 176.600 0.492 0.000 0.877 74 E CA -1.226 55.311 56.400 0.229 0.000 0.755 74 E CB 3.086 32.991 29.700 0.342 0.000 1.192 74 E HN 0.511 nan 8.360 nan 0.000 0.422 75 V N 3.350 123.558 119.914 0.491 0.000 2.333 75 V HA 0.175 4.295 4.120 -0.001 0.000 0.274 75 V C -0.783 175.665 176.094 0.589 0.000 1.028 75 V CA -0.696 61.952 62.300 0.580 0.000 0.851 75 V CB 0.307 32.519 31.823 0.649 0.000 1.000 75 V HN 0.586 nan 8.190 nan 0.000 0.456 76 H N 4.595 123.862 119.070 0.327 0.000 2.594 76 H HA 0.532 5.088 4.556 -0.001 0.000 0.304 76 H C -0.244 175.199 175.328 0.192 0.000 1.068 76 H CA -0.433 55.768 56.048 0.256 0.000 1.308 76 H CB 1.233 31.191 29.762 0.327 0.000 1.409 76 H HN 0.602 nan 8.280 nan 0.000 0.460 77 L N 3.319 124.686 121.223 0.239 0.000 2.309 77 L HA 0.448 4.787 4.340 -0.001 0.000 0.282 77 L C -0.497 176.365 176.870 -0.013 0.000 1.036 77 L CA -0.666 54.174 54.840 -0.001 0.000 0.806 77 L CB 0.896 42.912 42.059 -0.072 0.000 1.220 77 L HN 0.586 nan 8.230 nan 0.000 0.429 78 N N 3.316 121.968 118.700 -0.079 0.000 2.260 78 N HA 0.342 5.082 4.740 -0.001 0.000 0.293 78 N C -1.493 174.042 175.510 0.042 0.000 1.058 78 N CA -0.613 52.438 53.050 0.003 0.000 0.824 78 N CB 1.781 40.284 38.487 0.028 0.000 1.551 78 N HN 0.555 nan 8.380 nan 0.000 0.475 79 L N 2.845 124.094 121.223 0.043 0.000 2.361 79 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 79 L C 0.854 177.685 176.870 -0.065 0.000 1.113 79 L CA 0.617 55.417 54.840 -0.065 0.000 0.849 79 L CB 0.576 42.587 42.059 -0.080 0.000 1.155 79 L HN 0.660 nan 8.230 nan 0.000 0.452 80 E N 3.026 123.166 120.200 -0.101 0.000 2.251 80 E HA 0.161 4.510 4.350 -0.001 0.000 0.194 80 E C -0.070 176.499 176.600 -0.052 0.000 0.964 80 E CA 0.407 56.773 56.400 -0.058 0.000 0.868 80 E CB 0.504 30.173 29.700 -0.052 0.000 0.828 80 E HN 0.613 nan 8.360 nan 0.000 0.481 81 E N 0.228 120.385 120.200 -0.071 0.000 2.363 81 E HA 0.310 4.659 4.350 -0.001 0.000 0.281 81 E C -1.858 174.727 176.600 -0.024 0.000 0.953 81 E CA -0.622 55.755 56.400 -0.038 0.000 0.778 81 E CB 1.761 31.444 29.700 -0.028 0.000 1.220 81 E HN -0.018 nan 8.360 nan 0.000 0.431 82 L N 3.280 124.501 121.223 -0.003 0.000 2.491 82 L HA 0.428 4.768 4.340 -0.001 0.000 0.267 82 L C -0.883 176.002 176.870 0.025 0.000 0.971 82 L CA -0.092 54.761 54.840 0.021 0.000 0.857 82 L CB 1.349 43.394 42.059 -0.023 0.000 1.226 82 L HN 0.583 nan 8.230 nan 0.000 0.408 83 S N 3.626 119.358 115.700 0.053 0.000 2.798 83 S HA 0.566 5.035 4.470 -0.001 0.000 0.312 83 S C 1.101 175.708 174.600 0.012 0.000 1.122 83 S CA -0.475 57.749 58.200 0.040 0.000 0.949 83 S CB 1.398 64.639 63.200 0.069 0.000 1.235 83 S HN 0.711 nan 8.310 nan 0.000 0.552 84 R N -0.783 119.694 120.500 -0.038 0.000 2.103 84 R HA -0.075 4.264 4.340 -0.001 0.000 0.242 84 R C 1.108 177.198 176.300 -0.349 0.000 1.142 84 R CA 2.018 57.974 56.100 -0.240 0.000 0.960 84 R CB -0.382 29.696 30.300 -0.370 0.000 0.858 84 R HN 0.737 nan 8.270 nan 0.000 0.439 85 F N -1.296 118.685 119.950 0.051 0.000 2.694 85 F HA 0.148 4.675 4.527 0.000 0.000 0.292 85 F C 0.815 176.660 175.800 0.074 0.000 1.121 85 F CA 0.341 58.375 58.000 0.057 0.000 1.352 85 F CB 0.712 39.730 39.000 0.031 0.000 1.107 85 F HN -0.021 nan 8.300 nan 0.000 0.597 86 T N -1.312 113.378 114.554 0.226 0.000 2.901 86 T HA 0.685 5.034 4.350 -0.001 0.000 0.293 86 T C -0.899 173.909 174.700 0.180 0.000 1.084 86 T CA -0.693 61.479 62.100 0.121 0.000 1.008 86 T CB 2.265 71.151 68.868 0.030 0.000 1.170 86 T HN 0.039 nan 8.240 nan 0.000 0.509 87 F N -1.635 118.301 119.950 -0.022 0.000 2.631 87 F HA 0.798 5.325 4.527 -0.001 0.000 0.308 87 F C -1.077 174.636 175.800 -0.145 0.000 1.097 87 F CA -1.026 56.889 58.000 -0.141 0.000 0.952 87 F CB 1.591 40.434 39.000 -0.262 0.000 1.307 87 F HN 0.627 nan 8.300 nan 0.000 0.450 88 T N 2.564 117.059 114.554 -0.098 0.000 2.840 88 T HA 0.577 4.927 4.350 -0.001 0.000 0.287 88 T C -1.316 173.252 174.700 -0.220 0.000 0.991 88 T CA -0.345 61.685 62.100 -0.115 0.000 0.964 88 T CB 0.816 69.643 68.868 -0.069 0.000 0.954 88 T HN 0.425 nan 8.240 nan 0.000 0.438 89 F N 2.204 122.177 119.950 0.038 0.000 2.425 89 F HA 0.625 5.151 4.527 -0.001 0.000 0.331 89 F C 1.065 176.647 175.800 -0.363 0.000 1.085 89 F CA -0.787 57.075 58.000 -0.231 0.000 1.028 89 F CB 1.567 40.316 39.000 -0.419 0.000 1.177 89 F HN 0.523 nan 8.300 nan 0.000 0.487 90 S N 1.839 117.402 115.700 -0.230 0.000 2.578 90 S HA 0.786 5.256 4.470 -0.001 0.000 0.301 90 S C -1.524 172.783 174.600 -0.487 0.000 1.091 90 S CA -0.551 57.501 58.200 -0.248 0.000 1.032 90 S CB 1.111 64.266 63.200 -0.076 0.000 1.064 90 S HN 0.473 nan 8.310 nan 0.000 0.508 91 Y N 0.367 120.590 120.300 -0.128 0.000 2.457 91 Y HA 0.629 5.179 4.550 -0.001 0.000 0.343 91 Y C -0.512 175.298 175.900 -0.150 0.000 0.994 91 Y CA -1.031 56.964 58.100 -0.175 0.000 1.031 91 Y CB 1.639 39.775 38.460 -0.541 0.000 1.246 91 Y HN 0.610 nan 8.280 nan 0.000 0.449 92 I N 3.200 123.816 120.570 0.077 0.000 2.436 92 I HA 0.447 4.617 4.170 -0.001 0.000 0.289 92 I C -0.964 175.072 176.117 -0.135 0.000 1.010 92 I CA -1.055 60.162 61.300 -0.138 0.000 1.098 92 I CB 1.834 39.642 38.000 -0.319 0.000 1.266 92 I HN 0.280 nan 8.210 nan 0.000 0.434 93 V N 6.598 126.408 119.914 -0.173 0.000 2.364 93 V HA 0.339 4.459 4.120 -0.001 0.000 0.272 93 V C -0.401 175.538 176.094 -0.258 0.000 1.036 93 V CA -0.293 62.000 62.300 -0.012 0.000 0.880 93 V CB 0.470 32.381 31.823 0.147 0.000 0.991 93 V HN 0.356 nan 8.190 nan 0.000 0.460 94 F N 3.938 123.915 119.950 0.044 0.000 2.421 94 F HA 0.587 5.113 4.527 -0.001 0.000 0.337 94 F C 0.311 176.150 175.800 0.065 0.000 1.105 94 F CA -0.575 57.416 58.000 -0.015 0.000 1.049 94 F CB 1.627 40.535 39.000 -0.153 0.000 1.139 94 F HN 0.297 nan 8.300 nan 0.000 0.479 95 K N 3.648 124.187 120.400 0.231 0.000 2.545 95 K HA 0.383 4.703 4.320 -0.001 0.000 0.252 95 K C -0.212 176.470 176.600 0.136 0.000 0.948 95 K CA -0.187 56.199 56.287 0.166 0.000 0.827 95 K CB 1.194 33.752 32.500 0.097 0.000 1.128 95 K HN 0.883 nan 8.250 nan 0.000 0.429 96 E N 1.538 121.801 120.200 0.105 0.000 3.304 96 E HA -0.308 4.041 4.350 -0.001 0.000 0.365 96 E C -0.148 176.496 176.600 0.073 0.000 1.512 96 E CA 1.922 58.363 56.400 0.068 0.000 1.642 96 E CB -0.673 29.063 29.700 0.060 0.000 1.738 96 E HN 0.773 nan 8.360 nan 0.000 0.483 97 D N -0.011 120.428 120.400 0.066 0.000 2.363 97 D HA 0.088 4.728 4.640 -0.001 0.000 0.220 97 D C -0.050 176.349 176.300 0.166 0.000 0.994 97 D CA 0.603 54.638 54.000 0.058 0.000 0.890 97 D CB 0.065 40.886 40.800 0.036 0.000 0.906 97 D HN 0.090 nan 8.370 nan 0.000 0.530 98 I N 0.819 121.521 120.570 0.220 0.000 2.378 98 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 98 I C 0.291 176.514 176.117 0.177 0.000 0.992 98 I CA -1.687 59.728 61.300 0.191 0.000 1.154 98 I CB 0.925 38.980 38.000 0.091 0.000 1.315 98 I HN -0.246 nan 8.210 nan 0.000 0.448 99 A N 5.689 128.526 122.820 0.028 0.000 2.438 99 A HA 0.342 4.662 4.320 -0.001 0.000 0.280 99 A C 0.913 178.386 177.584 -0.184 0.000 1.160 99 A CA -0.011 51.823 52.037 -0.338 0.000 0.821 99 A CB 0.374 19.143 19.000 -0.385 0.000 1.101 99 A HN 0.628 nan 8.150 nan 0.000 0.515 100 V N 1.949 121.752 119.914 -0.186 0.000 3.431 100 V HA 0.439 4.558 4.120 -0.001 0.000 0.253 100 V C 1.031 177.048 176.094 -0.128 0.000 1.184 100 V CA 1.714 63.951 62.300 -0.105 0.000 1.104 100 V CB -0.061 31.727 31.823 -0.058 0.000 0.799 100 V HN 1.182 nan 8.190 nan 0.000 0.462 101 A N -0.348 122.365 122.820 -0.177 0.000 2.608 101 A HA 0.738 5.058 4.320 -0.001 0.000 0.292 101 A C -1.217 176.230 177.584 -0.229 0.000 1.066 101 A CA -0.685 51.202 52.037 -0.250 0.000 0.676 101 A CB 1.533 20.324 19.000 -0.348 0.000 1.277 101 A HN 0.104 nan 8.150 nan 0.000 0.413 102 K N -0.224 120.026 120.400 -0.251 0.000 2.426 102 K HA 0.827 5.147 4.320 -0.001 0.000 0.251 102 K C -0.635 175.851 176.600 -0.190 0.000 0.941 102 K CA -0.405 55.780 56.287 -0.170 0.000 0.808 102 K CB 2.663 35.105 32.500 -0.096 0.000 1.265 102 K HN 1.308 nan 8.250 nan 0.000 0.432 103 A N 1.584 124.324 122.820 -0.133 0.000 2.588 103 A HA 0.718 5.037 4.320 -0.001 0.000 0.290 103 A C -1.823 175.834 177.584 0.121 0.000 1.136 103 A CA -0.895 51.077 52.037 -0.108 0.000 0.681 103 A CB 1.511 20.178 19.000 -0.556 0.000 1.282 103 A HN 0.925 nan 8.150 nan 0.000 0.421 104 N N -1.309 117.528 118.700 0.227 0.000 2.598 104 N HA 0.671 5.411 4.740 -0.001 0.000 0.263 104 N C -1.111 174.591 175.510 0.320 0.000 1.254 104 N CA 0.040 53.255 53.050 0.276 0.000 0.863 104 N CB 2.016 40.593 38.487 0.150 0.000 1.586 104 N HN 0.922 nan 8.380 nan 0.000 0.491 105 T N -2.291 112.471 114.554 0.346 0.000 2.952 105 T HA 0.540 4.889 4.350 -0.001 0.000 0.305 105 T C -1.167 173.530 174.700 -0.006 0.000 1.064 105 T CA -0.875 61.349 62.100 0.207 0.000 1.008 105 T CB 1.781 70.889 68.868 0.400 0.000 1.078 105 T HN 0.735 nan 8.240 nan 0.000 0.459 106 K N 1.791 122.022 120.400 -0.281 0.000 2.270 106 K HA 0.607 4.926 4.320 -0.001 0.000 0.255 106 K C -1.390 174.809 176.600 -0.669 0.000 0.936 106 K CA -0.697 55.385 56.287 -0.343 0.000 0.809 106 K CB 1.081 33.471 32.500 -0.184 0.000 1.131 106 K HN 0.877 nan 8.250 nan 0.000 0.427 107 H N 0.182 118.965 119.070 -0.479 0.000 2.865 107 H HA 0.497 5.052 4.556 -0.001 0.000 0.372 107 H C -0.535 174.486 175.328 -0.512 0.000 1.173 107 H CA -0.615 55.082 56.048 -0.586 0.000 1.147 107 H CB 1.516 30.653 29.762 -1.042 0.000 1.805 107 H HN 0.867 nan 8.280 nan 0.000 0.553 108 C N 0.530 119.753 119.300 -0.129 0.000 3.307 108 C HA 0.855 5.314 4.460 -0.001 0.000 0.350 108 C C -0.844 174.213 174.990 0.112 0.000 1.549 108 C CA -0.932 58.093 59.018 0.011 0.000 1.396 108 C CB 0.949 28.709 27.740 0.034 0.000 1.970 108 C HN 0.738 nan 8.230 nan 0.000 0.441 109 M N 1.250 120.955 119.600 0.175 0.000 2.518 109 M HA 0.697 5.177 4.480 -0.001 0.000 0.300 109 M C -1.374 175.021 176.300 0.160 0.000 1.175 109 M CA -0.520 54.894 55.300 0.190 0.000 0.890 109 M CB 2.334 35.066 32.600 0.220 0.000 1.710 109 M HN 0.597 nan 8.290 nan 0.000 0.453 110 V N 2.183 122.182 119.914 0.141 0.000 2.709 110 V HA 0.586 4.705 4.120 -0.001 0.000 0.308 110 V C -0.858 175.297 176.094 0.102 0.000 1.062 110 V CA -0.701 61.666 62.300 0.112 0.000 0.901 110 V CB 2.483 34.361 31.823 0.092 0.000 1.003 110 V HN 0.755 nan 8.190 nan 0.000 0.425 111 K N 3.224 123.677 120.400 0.088 0.000 2.501 111 K HA 0.408 4.727 4.320 -0.001 0.000 0.252 111 K C -0.316 176.320 176.600 0.059 0.000 0.934 111 K CA -0.630 55.700 56.287 0.072 0.000 0.797 111 K CB 1.321 33.866 32.500 0.074 0.000 1.270 111 K HN 0.702 nan 8.250 nan 0.000 0.431 112 N N 2.133 120.862 118.700 0.048 0.000 2.725 112 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 112 N C 0.458 175.990 175.510 0.037 0.000 1.031 112 N CA 1.504 54.578 53.050 0.039 0.000 0.720 112 N CB -1.077 37.432 38.487 0.037 0.000 0.930 112 N HN 1.103 nan 8.380 nan 0.000 0.543 113 G N -1.476 107.348 108.800 0.039 0.000 2.186 113 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.266 113 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.266 113 G C 0.197 175.117 174.900 0.033 0.000 0.982 113 G CA 1.420 46.540 45.100 0.033 0.000 0.670 113 G HN 0.547 nan 8.290 nan 0.000 0.533 114 K N -0.614 119.811 120.400 0.042 0.000 2.267 114 K HA 0.698 5.017 4.320 -0.001 0.000 0.246 114 K C 0.530 177.168 176.600 0.062 0.000 0.954 114 K CA -0.989 55.324 56.287 0.043 0.000 0.824 114 K CB 1.634 34.161 32.500 0.045 0.000 1.167 114 K HN 0.149 nan 8.250 nan 0.000 0.431 115 I N 3.058 123.659 120.570 0.052 0.000 2.598 115 I HA 0.007 4.176 4.170 -0.001 0.000 0.284 115 I C 0.070 176.294 176.117 0.179 0.000 1.140 115 I CA -0.165 61.187 61.300 0.086 0.000 1.420 115 I CB 0.170 38.170 38.000 -0.000 0.000 1.387 115 I HN 0.262 nan 8.210 nan 0.000 0.553 116 V N 2.971 123.025 119.914 0.233 0.000 2.769 116 V HA 0.624 4.743 4.120 -0.001 0.000 0.312 116 V C 0.301 176.579 176.094 0.307 0.000 1.058 116 V CA -0.809 61.645 62.300 0.257 0.000 0.952 116 V CB 1.580 33.490 31.823 0.145 0.000 1.019 116 V HN 0.792 nan 8.190 nan 0.000 0.445 117 S N 3.310 119.061 115.700 0.085 0.000 2.579 117 S HA 0.479 4.948 4.470 -0.001 0.000 0.275 117 S C 0.061 174.603 174.600 -0.097 0.000 1.345 117 S CA -0.553 57.432 58.200 -0.359 0.000 1.031 117 S CB 0.071 62.883 63.200 -0.646 0.000 0.892 117 S HN 0.722 nan 8.310 nan 0.000 0.529 118 I N 2.931 123.449 120.570 -0.087 0.000 2.587 118 I HA 0.166 4.335 4.170 -0.001 0.000 0.284 118 I C -2.015 174.092 176.117 -0.016 0.000 1.134 118 I CA -1.765 59.538 61.300 0.005 0.000 1.410 118 I CB -0.134 37.885 38.000 0.030 0.000 1.392 118 I HN 0.451 nan 8.210 nan 0.000 0.545 119 P HA 0.006 nan 4.420 nan 0.000 0.265 119 P C 0.308 177.627 177.300 0.032 0.000 1.187 119 P CA -0.074 63.047 63.100 0.035 0.000 0.766 119 P CB 0.571 32.320 31.700 0.082 0.000 0.820 120 K N 2.193 122.607 120.400 0.024 0.000 2.103 120 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 120 K C 1.787 178.415 176.600 0.047 0.000 1.048 120 K CA 1.676 57.974 56.287 0.018 0.000 0.930 120 K CB -0.046 32.458 32.500 0.006 0.000 0.716 120 K HN 0.635 nan 8.250 nan 0.000 0.444 121 E N 0.608 120.861 120.200 0.089 0.000 2.118 121 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 121 E C 1.871 178.641 176.600 0.282 0.000 0.992 121 E CA 1.473 57.970 56.400 0.162 0.000 0.804 121 E CB -0.346 29.459 29.700 0.176 0.000 0.741 121 E HN 0.053 nan 8.360 nan 0.000 0.458 122 V N 1.629 121.660 119.914 0.195 0.000 2.407 122 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 122 V C 2.485 178.552 176.094 -0.046 0.000 1.041 122 V CA 1.129 63.437 62.300 0.013 0.000 1.040 122 V CB -0.515 31.238 31.823 -0.116 0.000 0.671 122 V HN 0.203 nan 8.190 nan 0.000 0.455 123 L N -0.047 121.158 121.223 -0.030 0.000 2.043 123 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 123 L C 2.567 179.424 176.870 -0.021 0.000 1.075 123 L CA 1.898 56.710 54.840 -0.046 0.000 0.752 123 L CB -0.671 41.370 42.059 -0.030 0.000 0.891 123 L HN 0.372 nan 8.230 nan 0.000 0.432 124 E N -0.301 119.907 120.200 0.013 0.000 2.049 124 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 124 E C 2.184 178.792 176.600 0.013 0.000 1.007 124 E CA 2.061 58.472 56.400 0.019 0.000 0.809 124 E CB -0.183 29.536 29.700 0.032 0.000 0.749 124 E HN 0.516 nan 8.360 nan 0.000 0.450 125 V N -0.968 118.963 119.914 0.028 0.000 2.453 125 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 125 V C 2.133 178.202 176.094 -0.042 0.000 1.048 125 V CA 1.160 63.443 62.300 -0.027 0.000 1.049 125 V CB -0.655 31.171 31.823 0.006 0.000 0.672 125 V HN 0.170 nan 8.190 nan 0.000 0.457 126 L N -0.333 120.883 121.223 -0.011 0.000 1.994 126 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 126 L C 1.965 178.908 176.870 0.121 0.000 1.071 126 L CA 1.369 56.250 54.840 0.068 0.000 0.745 126 L CB -0.555 41.380 42.059 -0.208 0.000 0.892 126 L HN 0.269 nan 8.230 nan 0.000 0.431 127 K N 0.000 120.420 120.400 0.034 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 127 K CA 0.000 56.310 56.287 0.038 0.000 0.838 127 K CB 0.000 32.509 32.500 0.016 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543