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 1ngk_1_E DATA FIRST_RESID 2 DATA SEQUENCE PKSFYDAVGG AKTFDAIVSR FYAQVAEDEV LRRVYPEDDL AGAEERLRMF DATA SEQUENCE LEQYWGGPRT YSEQRGHPRL RMRHAPFRIS LIERDAWLRC MHTAVASIDS DATA SEQUENCE ETLDDEHRRE LLDYLEMAAH SLVNSPF 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 0.000 177.312 177.300 0.021 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 K N 0.350 120.781 120.400 0.052 0.000 2.306 3 K HA 0.233 4.553 4.320 0.001 0.000 0.200 3 K C 0.845 177.515 176.600 0.116 0.000 1.083 3 K CA 0.803 57.133 56.287 0.072 0.000 0.959 3 K CB 0.031 32.566 32.500 0.058 0.000 0.994 3 K HN 0.480 nan 8.250 nan 0.000 0.492 4 S N 0.462 116.244 115.700 0.138 0.000 2.572 4 S HA 0.037 4.507 4.470 0.001 0.000 0.279 4 S C 1.182 175.956 174.600 0.290 0.000 1.341 4 S CA -0.499 57.829 58.200 0.212 0.000 1.043 4 S CB 0.328 63.654 63.200 0.211 0.000 0.887 4 S HN 0.220 nan 8.310 nan 0.000 0.516 5 F N 2.958 123.054 119.950 0.244 0.000 2.065 5 F HA -0.197 4.331 4.527 0.000 0.000 0.298 5 F C 2.088 178.051 175.800 0.271 0.000 1.112 5 F CA 2.187 60.363 58.000 0.293 0.000 1.212 5 F CB -0.650 38.601 39.000 0.419 0.000 0.975 5 F HN 0.877 nan 8.300 nan 0.000 0.476 6 Y N 1.412 122.030 120.300 0.531 0.000 2.062 6 Y HA -0.371 4.180 4.550 0.000 0.000 0.276 6 Y C 2.236 178.264 175.900 0.214 0.000 1.189 6 Y CA 2.363 60.709 58.100 0.411 0.000 1.130 6 Y CB -0.841 37.746 38.460 0.212 0.000 0.959 6 Y HN 0.127 nan 8.280 nan 0.000 0.499 7 D N -0.131 120.381 120.400 0.186 0.000 2.117 7 D HA -0.132 4.508 4.640 0.001 0.000 0.198 7 D C 2.319 178.551 176.300 -0.113 0.000 0.982 7 D CA 1.451 55.459 54.000 0.013 0.000 0.828 7 D CB -0.693 40.164 40.800 0.095 0.000 0.967 7 D HN 0.492 nan 8.370 nan 0.000 0.464 8 A N 0.601 123.332 122.820 -0.149 0.000 1.978 8 A HA -0.142 4.178 4.320 0.001 0.000 0.220 8 A C 2.191 179.482 177.584 -0.489 0.000 1.170 8 A CA 1.856 53.691 52.037 -0.336 0.000 0.636 8 A CB -0.517 18.222 19.000 -0.436 0.000 0.810 8 A HN 0.264 nan 8.150 nan 0.000 0.448 9 V N -4.461 115.170 119.914 -0.472 0.000 3.596 9 V HA 0.575 4.695 4.120 0.001 0.000 0.289 9 V C 1.172 177.081 176.094 -0.308 0.000 1.336 9 V CA 0.819 62.844 62.300 -0.457 0.000 1.137 9 V CB -0.582 30.936 31.823 -0.510 0.000 0.966 9 V HN 1.462 nan 8.190 nan 0.000 0.428 10 G N -1.374 107.271 108.800 -0.258 0.000 2.184 10 G HA2 0.135 4.096 3.960 0.001 0.000 0.206 10 G HA3 0.135 4.096 3.960 0.001 0.000 0.206 10 G C 1.317 176.074 174.900 -0.238 0.000 0.995 10 G CA 0.246 45.220 45.100 -0.209 0.000 0.651 10 G HN 1.995 nan 8.290 nan 0.000 0.511 11 G N 0.297 108.849 108.800 -0.415 0.000 2.596 11 G HA2 0.085 4.046 3.960 0.001 0.000 0.295 11 G HA3 0.085 4.046 3.960 0.001 0.000 0.295 11 G C 1.685 176.368 174.900 -0.362 0.000 1.240 11 G CA 2.455 46.984 45.100 -0.952 0.000 0.985 11 G HN 1.931 nan 8.290 nan 0.000 0.555 12 A N -0.286 122.477 122.820 -0.095 0.000 1.917 12 A HA -0.121 4.200 4.320 0.001 0.000 0.219 12 A C 2.321 179.990 177.584 0.143 0.000 1.182 12 A CA 3.196 55.348 52.037 0.192 0.000 0.633 12 A CB -0.624 18.499 19.000 0.206 0.000 0.819 12 A HN 1.057 nan 8.150 nan 0.000 0.448 13 K N -1.136 119.293 120.400 0.048 0.000 2.026 13 K HA -0.146 4.174 4.320 0.001 0.000 0.208 13 K C 2.074 178.680 176.600 0.010 0.000 1.048 13 K CA 1.967 58.270 56.287 0.027 0.000 0.929 13 K CB -0.398 32.096 32.500 -0.011 0.000 0.713 13 K HN 0.459 nan 8.250 nan 0.000 0.439 14 T N 0.445 114.971 114.554 -0.047 0.000 2.708 14 T HA -0.119 4.231 4.350 0.001 0.000 0.266 14 T C 1.547 176.152 174.700 -0.158 0.000 1.037 14 T CA 1.602 63.610 62.100 -0.153 0.000 1.146 14 T CB -0.334 68.360 68.868 -0.291 0.000 0.865 14 T HN 0.161 nan 8.240 nan 0.000 0.435 15 F N 1.304 121.270 119.950 0.026 0.000 2.206 15 F HA 0.014 4.541 4.527 0.001 0.000 0.298 15 F C 2.307 178.176 175.800 0.115 0.000 1.090 15 F CA 0.995 59.060 58.000 0.109 0.000 1.323 15 F CB -0.418 38.706 39.000 0.206 0.000 1.028 15 F HN 0.143 nan 8.300 nan 0.000 0.492 16 D N 0.095 120.646 120.400 0.252 0.000 2.097 16 D HA -0.186 4.454 4.640 0.001 0.000 0.195 16 D C 2.234 178.603 176.300 0.116 0.000 0.989 16 D CA 1.413 55.520 54.000 0.177 0.000 0.827 16 D CB -0.191 40.693 40.800 0.140 0.000 0.966 16 D HN 0.138 nan 8.370 nan 0.000 0.456 17 A N 0.220 123.078 122.820 0.062 0.000 1.865 17 A HA -0.144 4.177 4.320 0.001 0.000 0.217 17 A C 2.455 180.055 177.584 0.028 0.000 1.191 17 A CA 1.503 53.556 52.037 0.026 0.000 0.623 17 A CB -0.938 18.052 19.000 -0.016 0.000 0.826 17 A HN 0.393 nan 8.150 nan 0.000 0.444 18 I N -0.454 120.116 120.570 0.001 0.000 2.099 18 I HA -0.238 3.933 4.170 0.001 0.000 0.239 18 I C 2.323 178.497 176.117 0.095 0.000 1.066 18 I CA 1.559 62.859 61.300 -0.000 0.000 1.324 18 I CB -0.340 37.609 38.000 -0.086 0.000 1.037 18 I HN 0.172 nan 8.210 nan 0.000 0.401 19 V N -0.480 119.532 119.914 0.164 0.000 2.548 19 V HA -0.216 3.904 4.120 0.001 0.000 0.249 19 V C 2.512 178.779 176.094 0.289 0.000 1.055 19 V CA 1.802 64.262 62.300 0.265 0.000 1.065 19 V CB -0.339 31.671 31.823 0.312 0.000 0.681 19 V HN 0.433 nan 8.190 nan 0.000 0.462 20 S N 0.372 116.186 115.700 0.191 0.000 2.359 20 S HA -0.282 4.189 4.470 0.001 0.000 0.224 20 S C 2.221 176.885 174.600 0.107 0.000 1.035 20 S CA 2.184 60.470 58.200 0.143 0.000 1.018 20 S CB -0.235 63.021 63.200 0.093 0.000 0.876 20 S HN 0.513 nan 8.310 nan 0.000 0.448 21 R N 0.184 120.732 120.500 0.080 0.000 2.092 21 R HA -0.004 4.337 4.340 0.001 0.000 0.231 21 R C 1.939 178.246 176.300 0.012 0.000 1.119 21 R CA 1.800 57.919 56.100 0.031 0.000 0.970 21 R CB -1.249 29.061 30.300 0.016 0.000 0.864 21 R HN 0.541 nan 8.270 nan 0.000 0.440 22 F N -0.328 119.567 119.950 -0.092 0.000 2.046 22 F HA -0.230 4.297 4.527 0.001 0.000 0.297 22 F C 1.594 177.245 175.800 -0.249 0.000 1.123 22 F CA 1.769 59.639 58.000 -0.215 0.000 1.199 22 F CB -0.704 38.131 39.000 -0.275 0.000 0.972 22 F HN 0.075 nan 8.300 nan 0.000 0.474 23 Y N 0.328 120.504 120.300 -0.207 0.000 2.509 23 Y HA 0.068 4.618 4.550 0.001 0.000 0.293 23 Y C 2.405 178.112 175.900 -0.321 0.000 1.133 23 Y CA 0.708 58.593 58.100 -0.358 0.000 1.283 23 Y CB -0.868 37.557 38.460 -0.057 0.000 1.001 23 Y HN 0.213 nan 8.280 nan 0.000 0.555 24 A N -0.280 122.487 122.820 -0.088 0.000 1.933 24 A HA -0.208 4.112 4.320 0.001 0.000 0.218 24 A C 2.146 179.618 177.584 -0.186 0.000 1.175 24 A CA 1.589 53.568 52.037 -0.098 0.000 0.628 24 A CB -0.392 18.573 19.000 -0.058 0.000 0.814 24 A HN 0.462 nan 8.150 nan 0.000 0.444 25 Q N -0.312 119.312 119.800 -0.293 0.000 2.016 25 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 25 Q C 2.236 177.999 176.000 -0.396 0.000 0.978 25 Q CA 1.609 57.219 55.803 -0.322 0.000 0.833 25 Q CB -0.649 27.869 28.738 -0.365 0.000 0.895 25 Q HN 0.467 nan 8.270 nan 0.000 0.427 26 V N 1.880 121.400 119.914 -0.656 0.000 2.277 26 V HA -0.361 3.759 4.120 0.001 0.000 0.253 26 V C 2.493 178.360 176.094 -0.378 0.000 1.067 26 V CA 2.085 63.972 62.300 -0.688 0.000 1.047 26 V CB -1.242 29.869 31.823 -1.187 0.000 0.649 26 V HN 0.422 nan 8.190 nan 0.000 0.447 27 A N -0.220 122.443 122.820 -0.262 0.000 1.948 27 A HA -0.218 4.102 4.320 0.001 0.000 0.220 27 A C 2.000 179.516 177.584 -0.112 0.000 1.177 27 A CA 1.984 53.937 52.037 -0.140 0.000 0.636 27 A CB -0.306 18.641 19.000 -0.087 0.000 0.815 27 A HN 0.639 nan 8.150 nan 0.000 0.449 28 E N 0.113 120.238 120.200 -0.125 0.000 2.481 28 E HA 0.056 4.406 4.350 0.001 0.000 0.198 28 E C -0.382 176.163 176.600 -0.092 0.000 1.027 28 E CA -0.249 56.097 56.400 -0.090 0.000 0.900 28 E CB -0.139 29.515 29.700 -0.077 0.000 0.993 28 E HN 0.617 nan 8.360 nan 0.000 0.482 29 D N 1.573 121.897 120.400 -0.127 0.000 2.339 29 D HA 0.001 4.641 4.640 0.001 0.000 0.256 29 D C 0.434 176.701 176.300 -0.056 0.000 1.214 29 D CA 0.076 54.013 54.000 -0.105 0.000 0.877 29 D CB 1.059 41.766 40.800 -0.154 0.000 1.111 29 D HN -0.140 nan 8.370 nan 0.000 0.478 30 E N 2.093 122.274 120.200 -0.032 0.000 2.085 30 E HA -0.160 4.190 4.350 0.001 0.000 0.194 30 E C 1.929 178.537 176.600 0.012 0.000 0.994 30 E CA 0.964 57.360 56.400 -0.007 0.000 0.801 30 E CB 0.120 29.818 29.700 -0.003 0.000 0.743 30 E HN 0.373 nan 8.360 nan 0.000 0.453 31 V N 0.169 120.093 119.914 0.016 0.000 2.323 31 V HA -0.170 3.950 4.120 0.001 0.000 0.244 31 V C 1.947 178.083 176.094 0.069 0.000 1.041 31 V CA 1.083 63.410 62.300 0.044 0.000 1.025 31 V CB -0.284 31.569 31.823 0.049 0.000 0.656 31 V HN 0.211 nan 8.190 nan 0.000 0.451 32 L N 0.683 121.939 121.223 0.054 0.000 2.131 32 L HA -0.042 4.298 4.340 0.001 0.000 0.206 32 L C 2.671 179.620 176.870 0.132 0.000 1.087 32 L CA 1.727 56.635 54.840 0.113 0.000 0.767 32 L CB -1.156 40.902 42.059 -0.003 0.000 0.917 32 L HN 0.456 nan 8.230 nan 0.000 0.441 33 R N -0.820 119.700 120.500 0.033 0.000 2.200 33 R HA -0.148 4.192 4.340 0.001 0.000 0.234 33 R C 2.034 178.390 176.300 0.094 0.000 1.127 33 R CA 1.208 57.333 56.100 0.042 0.000 0.989 33 R CB -0.568 29.733 30.300 0.002 0.000 0.869 33 R HN 0.222 nan 8.270 nan 0.000 0.459 34 R N 0.500 121.058 120.500 0.097 0.000 2.236 34 R HA 0.058 4.398 4.340 0.001 0.000 0.208 34 R C 1.653 178.029 176.300 0.126 0.000 1.036 34 R CA 0.758 56.917 56.100 0.099 0.000 1.001 34 R CB 0.324 30.675 30.300 0.085 0.000 0.896 34 R HN 0.113 nan 8.270 nan 0.000 0.464 35 V N -0.953 119.052 119.914 0.153 0.000 2.788 35 V HA 0.017 4.137 4.120 0.001 0.000 0.241 35 V C 0.299 176.393 176.094 0.000 0.000 1.083 35 V CA 0.365 62.734 62.300 0.115 0.000 1.103 35 V CB -0.112 31.767 31.823 0.093 0.000 0.800 35 V HN 0.053 nan 8.190 nan 0.000 0.476 36 Y N 1.392 121.648 120.300 -0.073 0.000 2.442 36 Y HA 0.262 4.813 4.550 0.000 0.000 0.330 36 Y C -2.078 173.812 175.900 -0.017 0.000 1.129 36 Y CA -2.600 55.436 58.100 -0.107 0.000 1.365 36 Y CB -0.268 38.206 38.460 0.023 0.000 1.233 36 Y HN 0.077 nan 8.280 nan 0.000 0.529 37 P HA -0.066 nan 4.420 nan 0.000 0.258 37 P C 0.608 177.986 177.300 0.129 0.000 1.214 37 P CA 0.460 63.643 63.100 0.138 0.000 0.872 37 P CB 0.088 31.879 31.700 0.151 0.000 0.890 38 E N 3.014 123.281 120.200 0.112 0.000 2.352 38 E HA -0.271 4.079 4.350 0.001 0.000 0.203 38 E C 0.268 176.904 176.600 0.060 0.000 1.024 38 E CA 1.872 58.321 56.400 0.082 0.000 0.842 38 E CB -0.310 29.429 29.700 0.064 0.000 0.753 38 E HN 0.394 nan 8.360 nan 0.000 0.508 39 D N -1.051 119.386 120.400 0.061 0.000 2.395 39 D HA 0.074 4.714 4.640 0.001 0.000 0.213 39 D C 0.060 176.381 176.300 0.035 0.000 1.110 39 D CA -0.212 53.812 54.000 0.042 0.000 0.835 39 D CB 0.398 41.220 40.800 0.037 0.000 0.965 39 D HN 0.050 nan 8.370 nan 0.000 0.505 40 D N 0.084 120.510 120.400 0.043 0.000 2.908 40 D HA 0.203 4.843 4.640 0.001 0.000 0.361 40 D C 1.276 177.573 176.300 -0.006 0.000 1.416 40 D CA -0.175 53.839 54.000 0.023 0.000 0.796 40 D CB 0.186 41.008 40.800 0.037 0.000 1.185 40 D HN 0.070 nan 8.370 nan 0.000 0.451 41 L N 0.020 121.228 121.223 -0.024 0.000 2.093 41 L HA -0.041 4.299 4.340 0.001 0.000 0.208 41 L C 2.519 179.243 176.870 -0.243 0.000 1.085 41 L CA 1.263 56.027 54.840 -0.127 0.000 0.755 41 L CB -0.302 41.722 42.059 -0.059 0.000 0.904 41 L HN 0.129 nan 8.230 nan 0.000 0.435 42 A N 0.662 123.411 122.820 -0.120 0.000 1.865 42 A HA -0.178 4.142 4.320 0.001 0.000 0.217 42 A C 2.427 179.954 177.584 -0.095 0.000 1.191 42 A CA 1.995 53.975 52.037 -0.094 0.000 0.623 42 A CB -1.424 17.553 19.000 -0.038 0.000 0.826 42 A HN 0.430 nan 8.150 nan 0.000 0.444 43 G N -0.759 108.004 108.800 -0.062 0.000 2.422 43 G HA2 0.000 3.960 3.960 0.001 0.000 0.218 43 G HA3 0.000 3.960 3.960 0.001 0.000 0.218 43 G C 1.741 176.614 174.900 -0.045 0.000 1.146 43 G CA 1.571 46.653 45.100 -0.030 0.000 0.769 43 G HN 0.847 nan 8.290 nan 0.000 0.547 44 A N 0.719 123.465 122.820 -0.123 0.000 1.877 44 A HA -0.066 4.254 4.320 0.001 0.000 0.216 44 A C 2.160 179.616 177.584 -0.215 0.000 1.186 44 A CA 2.067 54.024 52.037 -0.133 0.000 0.620 44 A CB -0.518 18.407 19.000 -0.125 0.000 0.822 44 A HN 0.486 nan 8.150 nan 0.000 0.443 45 E N -0.295 119.595 120.200 -0.516 0.000 2.051 45 E HA -0.270 4.081 4.350 0.001 0.000 0.192 45 E C 2.062 178.709 176.600 0.079 0.000 0.991 45 E CA 1.439 57.711 56.400 -0.213 0.000 0.799 45 E CB -0.216 29.371 29.700 -0.188 0.000 0.748 45 E HN 0.756 nan 8.360 nan 0.000 0.449 46 E N 0.326 120.552 120.200 0.044 0.000 2.058 46 E HA -0.250 4.100 4.350 0.001 0.000 0.194 46 E C 2.250 178.957 176.600 0.177 0.000 0.997 46 E CA 1.198 57.662 56.400 0.107 0.000 0.801 46 E CB 0.023 29.764 29.700 0.069 0.000 0.746 46 E HN 0.178 nan 8.360 nan 0.000 0.450 47 R N -0.068 120.541 120.500 0.182 0.000 2.066 47 R HA -0.124 4.217 4.340 0.001 0.000 0.232 47 R C 2.625 179.145 176.300 0.366 0.000 1.131 47 R CA 1.180 57.455 56.100 0.290 0.000 0.955 47 R CB -0.453 29.991 30.300 0.241 0.000 0.851 47 R HN 0.238 nan 8.270 nan 0.000 0.432 48 L N 1.368 122.790 121.223 0.331 0.000 2.042 48 L HA -0.178 4.162 4.340 0.001 0.000 0.210 48 L C 2.398 179.492 176.870 0.373 0.000 1.076 48 L CA 1.771 56.834 54.840 0.371 0.000 0.749 48 L CB -0.458 41.890 42.059 0.482 0.000 0.893 48 L HN 0.030 nan 8.230 nan 0.000 0.432 49 R N -0.668 120.035 120.500 0.337 0.000 2.070 49 R HA -0.167 4.174 4.340 0.001 0.000 0.233 49 R C 2.230 178.690 176.300 0.267 0.000 1.137 49 R CA 2.260 58.551 56.100 0.319 0.000 0.945 49 R CB -0.389 30.078 30.300 0.278 0.000 0.845 49 R HN 0.440 nan 8.270 nan 0.000 0.430 50 M N -0.530 119.232 119.600 0.269 0.000 2.108 50 M HA -0.214 4.266 4.480 0.001 0.000 0.261 50 M C 2.188 178.605 176.300 0.195 0.000 1.066 50 M CA 1.696 57.145 55.300 0.248 0.000 1.107 50 M CB -0.512 32.288 32.600 0.334 0.000 1.356 50 M HN 0.134 nan 8.290 nan 0.000 0.406 51 F N 1.319 121.278 119.950 0.015 0.000 2.102 51 F HA -0.198 4.330 4.527 0.001 0.000 0.298 51 F C 1.920 177.643 175.800 -0.128 0.000 1.105 51 F CA 1.634 59.428 58.000 -0.344 0.000 1.239 51 F CB -0.256 38.404 39.000 -0.565 0.000 0.991 51 F HN -0.048 nan 8.300 nan 0.000 0.474 52 L N 0.016 121.294 121.223 0.092 0.000 2.093 52 L HA -0.180 4.161 4.340 0.001 0.000 0.208 52 L C 2.384 179.159 176.870 -0.159 0.000 1.085 52 L CA 1.453 56.361 54.840 0.113 0.000 0.755 52 L CB -0.751 41.615 42.059 0.512 0.000 0.904 52 L HN 0.202 nan 8.230 nan 0.000 0.435 53 E N -0.217 119.818 120.200 -0.274 0.000 2.031 53 E HA -0.314 4.037 4.350 0.001 0.000 0.193 53 E C 2.147 178.496 176.600 -0.418 0.000 0.994 53 E CA 1.428 57.551 56.400 -0.461 0.000 0.800 53 E CB -0.100 29.484 29.700 -0.193 0.000 0.752 53 E HN 0.467 nan 8.360 nan 0.000 0.447 54 Q N 0.071 119.666 119.800 -0.341 0.000 2.050 54 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 54 Q C 2.076 177.812 176.000 -0.440 0.000 0.980 54 Q CA 1.527 57.119 55.803 -0.352 0.000 0.840 54 Q CB -0.259 28.325 28.738 -0.256 0.000 0.898 54 Q HN 0.334 nan 8.270 nan 0.000 0.424 55 Y N -0.811 119.036 120.300 -0.754 0.000 2.193 55 Y HA -0.252 4.298 4.550 0.001 0.000 0.285 55 Y C 0.722 176.123 175.900 -0.832 0.000 1.166 55 Y CA 1.864 59.402 58.100 -0.936 0.000 1.181 55 Y CB -0.202 37.493 38.460 -1.276 0.000 0.976 55 Y HN 0.238 nan 8.280 nan 0.000 0.520 56 W N -0.109 121.012 121.300 -0.299 0.000 3.388 56 W HA 0.350 5.010 4.660 0.000 0.000 0.324 56 W C 1.393 177.865 176.519 -0.079 0.000 1.250 56 W CA 0.537 57.770 57.345 -0.186 0.000 1.809 56 W CB 0.257 29.765 29.460 0.081 0.000 1.083 56 W HN 0.231 nan 8.180 nan 0.000 0.685 57 G N -0.035 108.703 108.800 -0.103 0.000 2.141 57 G HA2 -0.201 3.759 3.960 0.001 0.000 0.231 57 G HA3 -0.201 3.759 3.960 0.001 0.000 0.231 57 G C 0.615 175.390 174.900 -0.209 0.000 0.984 57 G CA -0.393 44.648 45.100 -0.098 0.000 0.660 57 G HN 0.496 nan 8.290 nan 0.000 0.525 58 G N 0.128 108.616 108.800 -0.520 0.000 2.504 58 G HA2 0.651 4.612 3.960 0.001 0.000 0.257 58 G HA3 0.651 4.612 3.960 0.001 0.000 0.257 58 G C -1.753 172.782 174.900 -0.608 0.000 1.451 58 G CA -0.521 43.875 45.100 -1.174 0.000 1.059 58 G HN 0.256 nan 8.290 nan 0.000 0.550 59 P HA 0.132 nan 4.420 nan 0.000 0.267 59 P C 0.125 177.324 177.300 -0.168 0.000 1.201 59 P CA 0.156 63.111 63.100 -0.242 0.000 0.775 59 P CB 0.405 32.014 31.700 -0.152 0.000 0.854 60 R N 0.481 120.925 120.500 -0.093 0.000 2.449 60 R HA 0.097 4.437 4.340 0.001 0.000 0.262 60 R C 1.036 177.338 176.300 0.004 0.000 1.006 60 R CA 0.117 56.190 56.100 -0.045 0.000 1.104 60 R CB -0.776 29.503 30.300 -0.036 0.000 1.206 60 R HN 0.414 nan 8.270 nan 0.000 0.538 61 T N 0.619 115.177 114.554 0.007 0.000 2.803 61 T HA -0.242 4.108 4.350 0.001 0.000 0.269 61 T C 1.309 176.043 174.700 0.057 0.000 1.052 61 T CA 1.299 63.416 62.100 0.028 0.000 1.136 61 T CB -0.291 68.599 68.868 0.036 0.000 0.864 61 T HN 0.388 nan 8.240 nan 0.000 0.467 62 Y N 2.753 123.058 120.300 0.008 0.000 2.114 62 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 62 Y C 2.754 178.686 175.900 0.053 0.000 1.143 62 Y CA 1.796 59.928 58.100 0.054 0.000 1.135 62 Y CB -0.478 38.037 38.460 0.092 0.000 0.980 62 Y HN 0.298 nan 8.280 nan 0.000 0.499 63 S N -0.548 115.220 115.700 0.113 0.000 2.402 63 S HA -0.176 4.294 4.470 0.001 0.000 0.229 63 S C 1.704 176.281 174.600 -0.037 0.000 1.021 63 S CA 1.242 59.470 58.200 0.046 0.000 0.974 63 S CB -0.566 62.706 63.200 0.121 0.000 0.800 63 S HN 0.651 nan 8.310 nan 0.000 0.484 64 E N 1.347 121.529 120.200 -0.029 0.000 2.110 64 E HA -0.146 4.204 4.350 0.001 0.000 0.193 64 E C 2.352 178.915 176.600 -0.063 0.000 0.988 64 E CA 1.451 57.831 56.400 -0.034 0.000 0.804 64 E CB -0.155 29.534 29.700 -0.018 0.000 0.745 64 E HN 0.697 nan 8.360 nan 0.000 0.458 65 Q N -0.762 118.974 119.800 -0.107 0.000 2.391 65 Q HA 0.106 4.447 4.340 0.001 0.000 0.211 65 Q C 1.587 177.478 176.000 -0.182 0.000 0.908 65 Q CA 0.263 55.995 55.803 -0.119 0.000 0.920 65 Q CB 0.640 29.321 28.738 -0.095 0.000 1.056 65 Q HN -0.015 nan 8.270 nan 0.000 0.523 66 R N -0.550 119.757 120.500 -0.322 0.000 2.419 66 R HA 0.259 4.600 4.340 0.001 0.000 0.235 66 R C 0.704 176.876 176.300 -0.213 0.000 0.899 66 R CA 0.763 56.629 56.100 -0.389 0.000 1.048 66 R CB 0.964 30.698 30.300 -0.943 0.000 1.182 66 R HN 0.251 nan 8.270 nan 0.000 0.544 67 G N 1.057 109.780 108.800 -0.129 0.000 2.632 67 G HA2 -0.338 3.623 3.960 0.001 0.000 0.224 67 G HA3 -0.338 3.623 3.960 0.001 0.000 0.224 67 G C -0.731 174.235 174.900 0.111 0.000 1.341 67 G CA 0.095 45.199 45.100 0.007 0.000 0.880 67 G HN 0.517 nan 8.290 nan 0.000 0.566 68 H N 2.902 122.014 119.070 0.070 0.000 2.886 68 H HA 0.469 5.025 4.556 0.000 0.000 0.329 68 H C -1.493 173.952 175.328 0.194 0.000 1.044 68 H CA -0.201 55.920 56.048 0.122 0.000 1.456 68 H CB 0.639 30.445 29.762 0.074 0.000 1.464 68 H HN 0.467 nan 8.280 nan 0.000 0.573 69 P HA 0.046 nan 4.420 nan 0.000 0.263 69 P C -0.873 176.320 177.300 -0.178 0.000 1.195 69 P CA 0.211 63.300 63.100 -0.018 0.000 0.762 69 P CB 0.431 32.182 31.700 0.086 0.000 0.799 70 R N 2.834 123.328 120.500 -0.010 0.000 2.738 70 R HA 0.276 4.617 4.340 0.001 0.000 0.280 70 R C 1.419 177.729 176.300 0.017 0.000 1.456 70 R CA -0.389 55.719 56.100 0.014 0.000 1.612 70 R CB 0.173 30.507 30.300 0.057 0.000 1.286 70 R HN 0.361 nan 8.270 nan 0.000 0.660 71 L N 0.295 121.510 121.223 -0.014 0.000 2.012 71 L HA -0.203 4.137 4.340 0.001 0.000 0.210 71 L C 2.595 179.542 176.870 0.128 0.000 1.073 71 L CA 1.737 56.589 54.840 0.020 0.000 0.748 71 L CB -0.283 41.694 42.059 -0.137 0.000 0.891 71 L HN 0.464 nan 8.230 nan 0.000 0.431 72 R N -0.495 120.016 120.500 0.019 0.000 2.096 72 R HA -0.216 4.125 4.340 0.001 0.000 0.240 72 R C 2.395 178.717 176.300 0.038 0.000 1.139 72 R CA 1.638 57.744 56.100 0.009 0.000 0.952 72 R CB -0.069 30.217 30.300 -0.023 0.000 0.854 72 R HN 0.205 nan 8.270 nan 0.000 0.436 73 M N 0.201 119.814 119.600 0.023 0.000 2.159 73 M HA -0.120 4.360 4.480 0.001 0.000 0.263 73 M C 1.998 178.291 176.300 -0.011 0.000 1.063 73 M CA 1.497 56.798 55.300 0.001 0.000 1.110 73 M CB -0.696 31.906 32.600 0.003 0.000 1.374 73 M HN 0.071 nan 8.290 nan 0.000 0.411 74 R N -0.798 119.709 120.500 0.011 0.000 2.148 74 R HA -0.090 4.250 4.340 0.001 0.000 0.227 74 R C 1.640 177.897 176.300 -0.071 0.000 1.103 74 R CA 1.141 57.217 56.100 -0.039 0.000 0.983 74 R CB -1.112 29.156 30.300 -0.054 0.000 0.874 74 R HN 0.541 nan 8.270 nan 0.000 0.451 75 H N -0.227 118.865 119.070 0.037 0.000 2.553 75 H HA 0.267 4.823 4.556 0.001 0.000 0.265 75 H C 1.745 177.078 175.328 0.009 0.000 0.964 75 H CA 0.615 56.743 56.048 0.133 0.000 1.156 75 H CB 0.198 29.965 29.762 0.008 0.000 1.411 75 H HN 0.193 nan 8.280 nan 0.000 0.558 76 A N 1.623 124.435 122.820 -0.013 0.000 1.948 76 A HA -0.114 4.206 4.320 0.001 0.000 0.220 76 A C -0.106 177.340 177.584 -0.229 0.000 1.177 76 A CA 1.269 53.248 52.037 -0.098 0.000 0.636 76 A CB -1.197 17.749 19.000 -0.090 0.000 0.815 76 A HN 0.323 nan 8.150 nan 0.000 0.449 77 P HA -0.009 nan 4.420 nan 0.000 0.222 77 P C -0.185 176.714 177.300 -0.669 0.000 1.147 77 P CA 0.726 63.417 63.100 -0.682 0.000 0.790 77 P CB -0.058 30.995 31.700 -1.079 0.000 0.780 78 F N -0.568 119.350 119.950 -0.053 0.000 2.443 78 F HA 0.382 4.909 4.527 0.000 0.000 0.335 78 F C 1.148 176.915 175.800 -0.056 0.000 1.104 78 F CA -1.226 56.744 58.000 -0.050 0.000 1.013 78 F CB 0.998 39.958 39.000 -0.067 0.000 1.136 78 F HN -0.522 nan 8.300 nan 0.000 0.470 79 R N 3.828 124.392 120.500 0.106 0.000 2.309 79 R HA 0.317 4.657 4.340 0.001 0.000 0.331 79 R C -0.820 175.492 176.300 0.021 0.000 1.116 79 R CA 0.006 56.106 56.100 -0.001 0.000 0.970 79 R CB 0.008 30.279 30.300 -0.049 0.000 1.024 79 R HN 0.634 nan 8.270 nan 0.000 0.472 80 I N 2.971 123.537 120.570 -0.007 0.000 2.347 80 I HA 0.062 4.232 4.170 0.001 0.000 0.283 80 I C 0.844 176.927 176.117 -0.057 0.000 1.058 80 I CA -0.243 61.044 61.300 -0.020 0.000 1.202 80 I CB 0.959 38.932 38.000 -0.044 0.000 1.386 80 I HN 0.545 nan 8.210 nan 0.000 0.475 81 S N 6.047 121.725 115.700 -0.037 0.000 2.666 81 S HA 0.417 4.887 4.470 0.001 0.000 0.279 81 S C 1.377 175.961 174.600 -0.027 0.000 1.149 81 S CA -0.868 57.312 58.200 -0.034 0.000 1.020 81 S CB 0.816 64.014 63.200 -0.002 0.000 1.127 81 S HN 0.631 nan 8.310 nan 0.000 0.537 82 L N -1.302 119.913 121.223 -0.014 0.000 2.131 82 L HA 0.057 4.397 4.340 0.001 0.000 0.210 82 L C 2.319 179.186 176.870 -0.005 0.000 1.092 82 L CA 1.240 56.069 54.840 -0.020 0.000 0.759 82 L CB -1.009 41.052 42.059 0.004 0.000 0.903 82 L HN 0.563 nan 8.230 nan 0.000 0.435 83 I N 0.642 121.224 120.570 0.019 0.000 2.252 83 I HA -0.219 3.952 4.170 0.001 0.000 0.245 83 I C 2.551 178.696 176.117 0.047 0.000 1.102 83 I CA 1.321 62.642 61.300 0.034 0.000 1.385 83 I CB -0.184 37.844 38.000 0.046 0.000 1.064 83 I HN 0.248 nan 8.210 nan 0.000 0.414 84 E N 0.282 120.512 120.200 0.050 0.000 2.072 84 E HA -0.182 4.168 4.350 0.001 0.000 0.191 84 E C 2.172 178.831 176.600 0.099 0.000 0.985 84 E CA 0.635 57.086 56.400 0.085 0.000 0.801 84 E CB -0.243 29.503 29.700 0.077 0.000 0.750 84 E HN 0.202 nan 8.360 nan 0.000 0.452 85 R N 1.098 121.605 120.500 0.011 0.000 2.094 85 R HA -0.208 4.133 4.340 0.001 0.000 0.239 85 R C 1.045 177.375 176.300 0.049 0.000 1.137 85 R CA 2.005 58.080 56.100 -0.042 0.000 0.943 85 R CB -0.389 29.807 30.300 -0.174 0.000 0.850 85 R HN 0.174 nan 8.270 nan 0.000 0.433 86 D N 0.146 120.564 120.400 0.030 0.000 2.144 86 D HA -0.084 4.557 4.640 0.001 0.000 0.200 86 D C 1.757 178.122 176.300 0.109 0.000 0.978 86 D CA 1.415 55.447 54.000 0.054 0.000 0.833 86 D CB -0.266 40.551 40.800 0.027 0.000 0.961 86 D HN 0.389 nan 8.370 nan 0.000 0.470 87 A N 0.097 122.987 122.820 0.117 0.000 1.902 87 A HA -0.158 4.163 4.320 0.001 0.000 0.217 87 A C 2.172 179.864 177.584 0.180 0.000 1.181 87 A CA 1.197 53.301 52.037 0.111 0.000 0.623 87 A CB -1.180 17.874 19.000 0.090 0.000 0.818 87 A HN 0.370 nan 8.150 nan 0.000 0.443 88 W N 0.474 121.822 121.300 0.079 0.000 2.355 88 W HA -0.151 4.510 4.660 0.000 0.000 0.309 88 W C 1.836 178.478 176.519 0.205 0.000 1.206 88 W CA 1.909 59.365 57.345 0.185 0.000 1.284 88 W CB -0.205 29.341 29.460 0.144 0.000 1.145 88 W HN 0.259 nan 8.180 nan 0.000 0.502 89 L N 0.150 121.671 121.223 0.496 0.000 2.131 89 L HA -0.188 4.152 4.340 0.001 0.000 0.210 89 L C 2.707 179.761 176.870 0.307 0.000 1.092 89 L CA 1.278 56.368 54.840 0.418 0.000 0.759 89 L CB -0.767 41.504 42.059 0.353 0.000 0.903 89 L HN -0.054 nan 8.230 nan 0.000 0.435 90 R N -0.867 119.742 120.500 0.182 0.000 2.070 90 R HA -0.173 4.168 4.340 0.001 0.000 0.233 90 R C 2.408 178.753 176.300 0.075 0.000 1.137 90 R CA 1.877 58.037 56.100 0.101 0.000 0.945 90 R CB -0.736 29.588 30.300 0.039 0.000 0.845 90 R HN 0.418 nan 8.270 nan 0.000 0.430 91 C N 0.217 119.526 119.300 0.015 0.000 2.425 91 C HA -0.083 4.377 4.460 0.001 0.000 0.277 91 C C 2.608 177.648 174.990 0.082 0.000 1.280 91 C CA 0.427 59.403 59.018 -0.070 0.000 1.744 91 C CB -0.621 26.893 27.740 -0.376 0.000 1.989 91 C HN 0.472 nan 8.230 nan 0.000 0.491 92 M N -0.115 119.530 119.600 0.075 0.000 2.156 92 M HA -0.046 4.434 4.480 0.001 0.000 0.264 92 M C 2.175 178.440 176.300 -0.058 0.000 1.067 92 M CA 1.682 56.913 55.300 -0.117 0.000 1.131 92 M CB -1.074 31.199 32.600 -0.545 0.000 1.368 92 M HN 0.421 nan 8.290 nan 0.000 0.416 93 H N -1.070 117.996 119.070 -0.006 0.000 2.387 93 H HA -0.101 4.455 4.556 0.001 0.000 0.299 93 H C 1.808 177.134 175.328 -0.003 0.000 1.090 93 H CA 2.098 58.152 56.048 0.009 0.000 1.332 93 H CB -0.318 29.459 29.762 0.025 0.000 1.386 93 H HN 0.375 nan 8.280 nan 0.000 0.516 94 T N 0.642 115.262 114.554 0.110 0.000 2.708 94 T HA -0.119 4.231 4.350 0.001 0.000 0.266 94 T C 2.294 177.004 174.700 0.017 0.000 1.037 94 T CA 1.239 63.365 62.100 0.043 0.000 1.146 94 T CB -0.382 68.490 68.868 0.008 0.000 0.865 94 T HN 0.447 nan 8.240 nan 0.000 0.435 95 A N 0.828 123.657 122.820 0.015 0.000 1.902 95 A HA -0.064 4.257 4.320 0.001 0.000 0.217 95 A C 2.571 180.140 177.584 -0.025 0.000 1.181 95 A CA 1.456 53.495 52.037 0.005 0.000 0.623 95 A CB -1.017 18.010 19.000 0.045 0.000 0.818 95 A HN 0.361 nan 8.150 nan 0.000 0.443 96 V N -0.216 119.673 119.914 -0.042 0.000 2.427 96 V HA -0.212 3.908 4.120 0.001 0.000 0.248 96 V C 2.965 179.035 176.094 -0.040 0.000 1.051 96 V CA 1.772 64.032 62.300 -0.066 0.000 1.048 96 V CB -1.090 30.676 31.823 -0.096 0.000 0.666 96 V HN 0.607 nan 8.190 nan 0.000 0.456 97 A N 0.520 123.338 122.820 -0.005 0.000 2.121 97 A HA -0.149 4.171 4.320 0.001 0.000 0.218 97 A C 2.407 179.983 177.584 -0.012 0.000 1.154 97 A CA 1.694 53.734 52.037 0.005 0.000 0.679 97 A CB -0.535 18.483 19.000 0.031 0.000 0.795 97 A HN 0.687 nan 8.150 nan 0.000 0.458 98 S N -0.710 114.978 115.700 -0.021 0.000 2.561 98 S HA 0.150 4.620 4.470 0.001 0.000 0.225 98 S C 0.542 175.119 174.600 -0.039 0.000 0.977 98 S CA -0.095 58.090 58.200 -0.026 0.000 0.926 98 S CB -0.344 62.843 63.200 -0.022 0.000 0.769 98 S HN 0.247 nan 8.310 nan 0.000 0.533 99 I N 4.173 124.711 120.570 -0.054 0.000 2.353 99 I HA 0.332 4.503 4.170 0.001 0.000 0.293 99 I C -0.036 176.043 176.117 -0.064 0.000 0.992 99 I CA -1.280 59.977 61.300 -0.073 0.000 1.268 99 I CB 0.613 38.546 38.000 -0.110 0.000 1.387 99 I HN 0.279 nan 8.210 nan 0.000 0.478 100 D N 3.428 123.790 120.400 -0.063 0.000 2.357 100 D HA 0.037 4.677 4.640 0.001 0.000 0.242 100 D C 1.126 177.388 176.300 -0.063 0.000 1.153 100 D CA -0.404 53.563 54.000 -0.054 0.000 0.918 100 D CB 0.682 41.453 40.800 -0.048 0.000 1.181 100 D HN 0.522 nan 8.370 nan 0.000 0.435 101 S N 0.031 115.701 115.700 -0.050 0.000 2.442 101 S HA -0.258 4.213 4.470 0.001 0.000 0.236 101 S C 1.577 176.139 174.600 -0.064 0.000 1.007 101 S CA 1.067 59.238 58.200 -0.050 0.000 0.965 101 S CB -0.560 62.621 63.200 -0.032 0.000 0.773 101 S HN 0.676 nan 8.310 nan 0.000 0.504 102 E N 1.107 121.268 120.200 -0.065 0.000 2.047 102 E HA -0.112 4.238 4.350 0.001 0.000 0.191 102 E C 1.778 178.316 176.600 -0.104 0.000 0.987 102 E CA 1.577 57.933 56.400 -0.073 0.000 0.799 102 E CB -0.223 29.440 29.700 -0.061 0.000 0.752 102 E HN 0.622 nan 8.360 nan 0.000 0.449 103 T N 0.796 115.282 114.554 -0.113 0.000 2.732 103 T HA -0.004 4.347 4.350 0.001 0.000 0.261 103 T C 0.799 175.378 174.700 -0.202 0.000 1.040 103 T CA 0.573 62.583 62.100 -0.150 0.000 1.145 103 T CB 0.098 68.884 68.868 -0.136 0.000 0.866 103 T HN 0.060 nan 8.240 nan 0.000 0.427 104 L N 2.619 123.738 121.223 -0.172 0.000 2.335 104 L HA 0.281 4.621 4.340 0.001 0.000 0.268 104 L C -0.705 176.097 176.870 -0.114 0.000 1.037 104 L CA -0.559 54.172 54.840 -0.183 0.000 0.895 104 L CB 0.726 42.689 42.059 -0.160 0.000 1.266 104 L HN 0.121 nan 8.230 nan 0.000 0.439 105 D N 2.105 122.435 120.400 -0.117 0.000 2.622 105 D HA -0.159 4.481 4.640 0.001 0.000 0.227 105 D C 0.870 177.184 176.300 0.024 0.000 1.159 105 D CA 0.454 54.446 54.000 -0.015 0.000 0.865 105 D CB 1.028 41.902 40.800 0.123 0.000 1.207 105 D HN 0.495 nan 8.370 nan 0.000 0.492 106 D N 1.601 122.015 120.400 0.023 0.000 2.116 106 D HA -0.178 4.462 4.640 0.001 0.000 0.193 106 D C 1.691 178.013 176.300 0.037 0.000 0.998 106 D CA 1.158 55.173 54.000 0.025 0.000 0.836 106 D CB -0.030 40.782 40.800 0.019 0.000 0.951 106 D HN 0.603 nan 8.370 nan 0.000 0.449 107 E N -0.655 119.568 120.200 0.039 0.000 2.058 107 E HA -0.229 4.122 4.350 0.001 0.000 0.194 107 E C 1.908 178.480 176.600 -0.046 0.000 0.997 107 E CA 1.238 57.633 56.400 -0.009 0.000 0.801 107 E CB 0.016 29.693 29.700 -0.039 0.000 0.746 107 E HN 0.423 nan 8.360 nan 0.000 0.450 108 H N -0.642 118.398 119.070 -0.050 0.000 2.395 108 H HA 0.015 4.571 4.556 0.001 0.000 0.299 108 H C 2.091 177.430 175.328 0.019 0.000 1.070 108 H CA 1.447 57.447 56.048 -0.079 0.000 1.356 108 H CB -0.042 29.470 29.762 -0.417 0.000 1.401 108 H HN 0.054 nan 8.280 nan 0.000 0.524 109 R N 1.149 121.699 120.500 0.084 0.000 2.083 109 R HA -0.122 4.219 4.340 0.001 0.000 0.237 109 R C 2.028 178.368 176.300 0.067 0.000 1.137 109 R CA 1.472 57.600 56.100 0.045 0.000 0.951 109 R CB 0.036 30.346 30.300 0.018 0.000 0.851 109 R HN 0.252 nan 8.270 nan 0.000 0.434 110 R N 0.169 120.712 120.500 0.071 0.000 2.083 110 R HA -0.189 4.151 4.340 0.001 0.000 0.237 110 R C 2.408 178.777 176.300 0.115 0.000 1.137 110 R CA 1.973 58.123 56.100 0.083 0.000 0.951 110 R CB -0.376 29.964 30.300 0.066 0.000 0.851 110 R HN 0.444 nan 8.270 nan 0.000 0.434 111 E N 0.780 121.057 120.200 0.128 0.000 2.038 111 E HA -0.230 4.120 4.350 0.001 0.000 0.195 111 E C 1.962 178.688 176.600 0.211 0.000 1.000 111 E CA 1.176 57.686 56.400 0.183 0.000 0.803 111 E CB -0.054 29.777 29.700 0.218 0.000 0.750 111 E HN 0.122 nan 8.360 nan 0.000 0.448 112 L N 0.543 121.823 121.223 0.095 0.000 2.012 112 L HA -0.180 4.161 4.340 0.001 0.000 0.210 112 L C 2.148 179.152 176.870 0.224 0.000 1.073 112 L CA 1.503 56.383 54.840 0.067 0.000 0.748 112 L CB -0.572 41.456 42.059 -0.052 0.000 0.891 112 L HN 0.240 nan 8.230 nan 0.000 0.431 113 L N -0.399 120.894 121.223 0.118 0.000 2.056 113 L HA -0.179 4.161 4.340 0.001 0.000 0.207 113 L C 2.332 179.283 176.870 0.134 0.000 1.078 113 L CA 1.549 56.424 54.840 0.058 0.000 0.749 113 L CB -1.533 40.540 42.059 0.023 0.000 0.901 113 L HN 0.326 nan 8.230 nan 0.000 0.433 114 D N -1.654 118.850 120.400 0.174 0.000 2.123 114 D HA -0.276 4.364 4.640 0.001 0.000 0.196 114 D C 2.096 178.512 176.300 0.193 0.000 0.992 114 D CA 1.333 55.437 54.000 0.174 0.000 0.833 114 D CB -0.157 40.745 40.800 0.171 0.000 0.954 114 D HN 0.413 nan 8.370 nan 0.000 0.455 115 Y N 1.215 121.619 120.300 0.175 0.000 2.114 115 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 115 Y C 2.276 178.227 175.900 0.086 0.000 1.143 115 Y CA 1.396 59.588 58.100 0.152 0.000 1.135 115 Y CB -0.393 38.241 38.460 0.291 0.000 0.980 115 Y HN -0.102 nan 8.280 nan 0.000 0.499 116 L N 0.246 121.453 121.223 -0.025 0.000 2.042 116 L HA -0.245 4.095 4.340 0.001 0.000 0.210 116 L C 2.409 179.221 176.870 -0.097 0.000 1.076 116 L CA 1.894 56.673 54.840 -0.101 0.000 0.749 116 L CB -0.588 41.563 42.059 0.153 0.000 0.893 116 L HN 0.278 nan 8.230 nan 0.000 0.432 117 E N -0.242 119.974 120.200 0.026 0.000 2.051 117 E HA -0.286 4.065 4.350 0.001 0.000 0.192 117 E C 2.190 178.850 176.600 0.099 0.000 0.991 117 E CA 1.732 58.206 56.400 0.123 0.000 0.799 117 E CB -0.161 29.663 29.700 0.206 0.000 0.748 117 E HN 0.401 nan 8.360 nan 0.000 0.449 118 M N 0.242 119.831 119.600 -0.018 0.000 2.086 118 M HA -0.164 4.317 4.480 0.001 0.000 0.261 118 M C 2.217 178.406 176.300 -0.185 0.000 1.067 118 M CA 2.001 57.263 55.300 -0.063 0.000 1.116 118 M CB -0.077 32.486 32.600 -0.061 0.000 1.348 118 M HN 0.137 nan 8.290 nan 0.000 0.407 119 A N 0.545 123.103 122.820 -0.435 0.000 1.883 119 A HA -0.067 4.253 4.320 0.001 0.000 0.217 119 A C 2.384 179.690 177.584 -0.463 0.000 1.186 119 A CA 2.182 53.897 52.037 -0.537 0.000 0.624 119 A CB -1.348 17.116 19.000 -0.894 0.000 0.822 119 A HN 0.719 nan 8.150 nan 0.000 0.444 120 A N -0.988 121.552 122.820 -0.466 0.000 1.877 120 A HA -0.162 4.158 4.320 0.001 0.000 0.216 120 A C 1.936 179.297 177.584 -0.371 0.000 1.186 120 A CA 1.914 53.631 52.037 -0.532 0.000 0.620 120 A CB -0.975 17.755 19.000 -0.450 0.000 0.822 120 A HN 0.686 nan 8.150 nan 0.000 0.443 121 H N -0.060 118.880 119.070 -0.216 0.000 2.352 121 H HA -0.079 4.477 4.556 0.001 0.000 0.299 121 H C 2.322 177.550 175.328 -0.168 0.000 1.097 121 H CA 2.005 57.963 56.048 -0.150 0.000 1.311 121 H CB 0.043 29.744 29.762 -0.101 0.000 1.377 121 H HN 0.485 nan 8.280 nan 0.000 0.504 122 S N -0.240 115.413 115.700 -0.078 0.000 2.515 122 S HA 0.008 4.479 4.470 0.001 0.000 0.231 122 S C 1.600 176.093 174.600 -0.179 0.000 0.987 122 S CA 0.536 58.669 58.200 -0.113 0.000 0.936 122 S CB 0.184 63.312 63.200 -0.121 0.000 0.766 122 S HN 0.295 nan 8.310 nan 0.000 0.528 123 L N 1.216 122.276 121.223 -0.272 0.000 2.640 123 L HA 0.216 4.557 4.340 0.001 0.000 0.230 123 L C -0.054 176.663 176.870 -0.256 0.000 1.123 123 L CA -0.124 54.512 54.840 -0.340 0.000 0.900 123 L CB 0.226 41.919 42.059 -0.610 0.000 1.146 123 L HN 0.065 nan 8.230 nan 0.000 0.484 124 V N 2.622 122.420 119.914 -0.193 0.000 2.557 124 V HA -0.087 4.034 4.120 0.001 0.000 0.301 124 V C 0.695 176.724 176.094 -0.107 0.000 1.026 124 V CA 0.632 62.851 62.300 -0.136 0.000 1.137 124 V CB 0.510 32.274 31.823 -0.097 0.000 0.917 124 V HN 0.635 nan 8.190 nan 0.000 0.484 125 N N 1.536 120.177 118.700 -0.099 0.000 2.167 125 N HA 0.140 4.881 4.740 0.001 0.000 0.234 125 N C -0.340 175.099 175.510 -0.118 0.000 1.312 125 N CA -0.105 52.889 53.050 -0.092 0.000 0.861 125 N CB 1.143 39.584 38.487 -0.076 0.000 1.217 125 N HN 0.463 nan 8.380 nan 0.000 0.504 126 S N 0.055 115.673 115.700 -0.136 0.000 2.536 126 S HA 0.568 5.039 4.470 0.001 0.000 0.271 126 S C -2.379 172.107 174.600 -0.190 0.000 1.134 126 S CA -1.076 56.988 58.200 -0.227 0.000 0.897 126 S CB 1.555 64.578 63.200 -0.295 0.000 1.094 126 S HN -0.082 nan 8.310 nan 0.000 0.473 127 P HA 0.212 nan 4.420 nan 0.000 0.227 127 P C -0.165 177.184 177.300 0.083 0.000 1.161 127 P CA 0.682 63.763 63.100 -0.031 0.000 0.788 127 P CB -0.105 31.649 31.700 0.090 0.000 0.822 128 F N 0.000 119.957 119.950 0.011 0.000 2.286 128 F HA 0.000 4.527 4.527 0.001 0.000 0.279 128 F CA 0.000 58.009 58.000 0.015 0.000 1.383 128 F CB 0.000 39.008 39.000 0.014 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574