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 2q7m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDQETVGNVV LLAIVTLISV VQNGFFAHKV EHESRTQNGR SFQRTGTLAF DATA SEQUENCE ERVYTANQNC VDAYPTFLAV LWSAGLLCSQ VPAAFAGLMY LFVRQKYFVG DATA SEQUENCE YLGERTQSTP GYIFGKRIIL FLFLMSVAGI FNYYLIFFFG SDFENYI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 3.995 124.393 120.400 -0.002 0.000 2.455 2 D HA -0.069 4.571 4.640 0.000 0.000 0.265 2 D C 0.813 177.112 176.300 -0.002 0.000 1.284 2 D CA 0.291 54.290 54.000 -0.003 0.000 0.944 2 D CB 0.734 41.532 40.800 -0.005 0.000 1.121 2 D HN 0.612 nan 8.370 nan 0.000 0.525 3 Q N 2.408 122.207 119.800 -0.001 0.000 2.197 3 Q HA -0.321 4.019 4.340 0.000 0.000 0.211 3 Q C 1.702 177.700 176.000 -0.003 0.000 0.993 3 Q CA 2.098 57.900 55.803 -0.001 0.000 0.883 3 Q CB -0.056 28.682 28.738 -0.001 0.000 0.916 3 Q HN 0.642 nan 8.270 nan 0.000 0.418 4 E N -0.620 119.578 120.200 -0.004 0.000 2.012 4 E HA -0.225 4.125 4.350 0.000 0.000 0.197 4 E C 1.894 178.490 176.600 -0.008 0.000 1.007 4 E CA 2.474 58.871 56.400 -0.006 0.000 0.816 4 E CB -0.441 29.255 29.700 -0.007 0.000 0.762 4 E HN 0.686 nan 8.360 nan 0.000 0.451 5 T N -0.148 114.402 114.554 -0.007 0.000 2.635 5 T HA -0.176 4.174 4.350 0.000 0.000 0.267 5 T C 2.189 176.888 174.700 -0.001 0.000 1.040 5 T CA 2.325 64.422 62.100 -0.006 0.000 1.156 5 T CB -1.187 67.678 68.868 -0.004 0.000 0.863 5 T HN 0.097 nan 8.240 nan 0.000 0.430 6 V N 2.313 122.229 119.914 0.003 0.000 2.370 6 V HA -0.128 3.992 4.120 0.000 0.000 0.252 6 V C 3.061 179.155 176.094 -0.001 0.000 1.068 6 V CA 1.822 64.127 62.300 0.009 0.000 1.061 6 V CB -1.871 29.957 31.823 0.008 0.000 0.656 6 V HN 0.709 nan 8.190 nan 0.000 0.455 7 G N 1.421 110.216 108.800 -0.007 0.000 2.421 7 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 7 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 7 G C 0.930 175.814 174.900 -0.026 0.000 1.171 7 G CA 0.898 45.989 45.100 -0.014 0.000 0.775 7 G HN 0.740 nan 8.290 nan 0.000 0.543 8 N N -0.253 118.430 118.700 -0.029 0.000 2.484 8 N HA 0.349 5.089 4.740 0.000 0.000 0.245 8 N C 0.248 175.719 175.510 -0.065 0.000 1.184 8 N CA 0.170 53.192 53.050 -0.046 0.000 0.884 8 N CB 1.388 39.850 38.487 -0.041 0.000 1.182 8 N HN 0.184 nan 8.380 nan 0.000 0.493 9 V N -1.818 118.056 119.914 -0.066 0.000 3.410 9 V HA 0.033 4.153 4.120 0.000 0.000 0.257 9 V C 1.192 177.223 176.094 -0.104 0.000 1.757 9 V CA 0.027 62.266 62.300 -0.103 0.000 1.047 9 V CB -0.065 31.760 31.823 0.003 0.000 0.915 9 V HN 0.077 nan 8.190 nan 0.000 0.371 10 V N 1.551 121.434 119.914 -0.053 0.000 2.527 10 V HA -0.247 3.873 4.120 0.000 0.000 0.255 10 V C 2.344 178.401 176.094 -0.063 0.000 1.081 10 V CA 2.577 64.857 62.300 -0.034 0.000 1.092 10 V CB -0.385 31.425 31.823 -0.021 0.000 0.673 10 V HN 0.502 nan 8.190 nan 0.000 0.470 11 L N -1.131 120.024 121.223 -0.113 0.000 2.068 11 L HA -0.059 4.281 4.340 0.000 0.000 0.204 11 L C 2.302 179.048 176.870 -0.208 0.000 1.076 11 L CA 1.863 56.624 54.840 -0.130 0.000 0.753 11 L CB -1.044 40.936 42.059 -0.131 0.000 0.910 11 L HN 0.332 nan 8.230 nan 0.000 0.439 12 L N -0.390 120.593 121.223 -0.399 0.000 2.131 12 L HA -0.120 4.220 4.340 0.000 0.000 0.210 12 L C 2.819 179.485 176.870 -0.340 0.000 1.092 12 L CA 1.056 55.459 54.840 -0.729 0.000 0.759 12 L CB -0.908 40.142 42.059 -1.681 0.000 0.903 12 L HN 0.163 nan 8.230 nan 0.000 0.435 13 A N 0.523 123.284 122.820 -0.097 0.000 1.855 13 A HA -0.172 4.148 4.320 0.000 0.000 0.215 13 A C 2.285 179.926 177.584 0.095 0.000 1.191 13 A CA 1.585 53.721 52.037 0.164 0.000 0.613 13 A CB -0.695 18.385 19.000 0.133 0.000 0.829 13 A HN 0.258 nan 8.150 nan 0.000 0.442 14 I N -0.939 119.645 120.570 0.023 0.000 2.069 14 I HA -0.262 3.908 4.170 0.000 0.000 0.237 14 I C 2.442 178.580 176.117 0.036 0.000 1.053 14 I CA 1.710 63.023 61.300 0.022 0.000 1.311 14 I CB -0.200 37.798 38.000 -0.003 0.000 1.030 14 I HN 0.194 nan 8.210 nan 0.000 0.398 15 V N 0.047 119.965 119.914 0.007 0.000 2.380 15 V HA -0.366 3.754 4.120 0.000 0.000 0.251 15 V C 2.440 178.612 176.094 0.131 0.000 1.063 15 V CA 2.694 65.016 62.300 0.037 0.000 1.055 15 V CB -0.467 31.349 31.823 -0.012 0.000 0.657 15 V HN 0.551 nan 8.190 nan 0.000 0.455 16 T N 0.250 114.903 114.554 0.166 0.000 2.708 16 T HA -0.116 4.234 4.350 0.000 0.000 0.266 16 T C 1.776 176.610 174.700 0.223 0.000 1.037 16 T CA 1.687 63.953 62.100 0.277 0.000 1.146 16 T CB -0.235 68.875 68.868 0.404 0.000 0.865 16 T HN 0.345 nan 8.240 nan 0.000 0.435 17 L N 0.091 121.406 121.223 0.153 0.000 2.191 17 L HA -0.051 4.289 4.340 0.000 0.000 0.212 17 L C 2.309 179.226 176.870 0.079 0.000 1.103 17 L CA 1.062 55.965 54.840 0.105 0.000 0.769 17 L CB -0.717 41.387 42.059 0.076 0.000 0.908 17 L HN 0.299 nan 8.230 nan 0.000 0.438 18 I N 0.144 120.763 120.570 0.082 0.000 2.110 18 I HA -0.280 3.890 4.170 0.000 0.000 0.236 18 I C 2.756 178.897 176.117 0.040 0.000 1.068 18 I CA 1.677 63.009 61.300 0.054 0.000 1.333 18 I CB -0.230 37.804 38.000 0.056 0.000 1.054 18 I HN 0.252 nan 8.210 nan 0.000 0.402 19 S N -0.218 115.540 115.700 0.097 0.000 2.402 19 S HA -0.193 4.277 4.470 0.000 0.000 0.233 19 S C 2.032 176.575 174.600 -0.095 0.000 1.030 19 S CA 1.392 59.620 58.200 0.047 0.000 1.003 19 S CB -1.181 62.219 63.200 0.334 0.000 0.813 19 S HN 0.265 nan 8.310 nan 0.000 0.477 20 V N 0.760 120.700 119.914 0.044 0.000 2.427 20 V HA -0.081 4.039 4.120 0.000 0.000 0.248 20 V C 2.505 178.562 176.094 -0.061 0.000 1.051 20 V CA 1.637 63.948 62.300 0.017 0.000 1.048 20 V CB -0.318 31.568 31.823 0.105 0.000 0.666 20 V HN 0.508 nan 8.190 nan 0.000 0.456 21 V N -0.476 119.409 119.914 -0.048 0.000 2.488 21 V HA -0.213 3.907 4.120 0.000 0.000 0.246 21 V C 2.412 178.441 176.094 -0.108 0.000 1.046 21 V CA 2.225 64.492 62.300 -0.055 0.000 1.053 21 V CB -0.082 31.725 31.823 -0.027 0.000 0.679 21 V HN 0.683 nan 8.190 nan 0.000 0.458 22 Q N -0.110 119.584 119.800 -0.176 0.000 2.135 22 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 22 Q C 1.921 177.513 176.000 -0.680 0.000 0.981 22 Q CA 2.341 57.955 55.803 -0.315 0.000 0.856 22 Q CB -0.156 28.367 28.738 -0.358 0.000 0.902 22 Q HN 0.682 nan 8.270 nan 0.000 0.425 23 N N 0.135 118.483 118.700 -0.587 0.000 2.043 23 N HA -0.119 4.621 4.740 0.000 0.000 0.193 23 N C 1.697 177.031 175.510 -0.293 0.000 1.037 23 N CA 1.721 54.430 53.050 -0.568 0.000 0.851 23 N CB -0.814 37.418 38.487 -0.425 0.000 1.027 23 N HN 0.420 nan 8.380 nan 0.000 0.422 24 G N -0.509 108.212 108.800 -0.133 0.000 2.479 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 24 G C 1.284 176.244 174.900 0.100 0.000 1.115 24 G CA 0.528 45.628 45.100 0.001 0.000 0.757 24 G HN 0.333 nan 8.290 nan 0.000 0.560 25 F N 1.217 121.107 119.950 -0.100 0.000 2.118 25 F HA 0.161 4.688 4.527 0.000 0.000 0.293 25 F C 2.162 178.109 175.800 0.245 0.000 1.102 25 F CA 0.036 58.056 58.000 0.033 0.000 1.247 25 F CB -0.657 38.326 39.000 -0.029 0.000 1.017 25 F HN 0.089 nan 8.300 nan 0.000 0.475 26 F N 1.496 121.061 119.950 -0.642 0.000 2.120 26 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 26 F C 2.685 178.335 175.800 -0.249 0.000 1.095 26 F CA 0.953 58.421 58.000 -0.886 0.000 1.249 26 F CB -1.972 36.363 39.000 -1.109 0.000 0.995 26 F HN 0.163 nan 8.300 nan 0.000 0.480 27 A N -1.749 121.123 122.820 0.088 0.000 2.235 27 A HA -0.110 4.210 4.320 0.000 0.000 0.208 27 A C 1.794 179.474 177.584 0.160 0.000 1.172 27 A CA 1.212 53.327 52.037 0.130 0.000 0.786 27 A CB -1.121 17.946 19.000 0.111 0.000 0.804 27 A HN 0.557 nan 8.150 nan 0.000 0.479 28 H N -1.407 117.717 119.070 0.090 0.000 2.460 28 H HA 0.212 4.769 4.556 0.000 0.000 0.297 28 H C 1.552 176.921 175.328 0.069 0.000 1.023 28 H CA 0.979 57.085 56.048 0.096 0.000 1.321 28 H CB 0.117 29.969 29.762 0.150 0.000 1.455 28 H HN 0.088 nan 8.280 nan 0.000 0.539 29 K N 0.463 120.924 120.400 0.101 0.000 2.515 29 K HA 0.034 4.354 4.320 0.000 0.000 0.196 29 K C 1.424 178.052 176.600 0.046 0.000 1.038 29 K CA 0.494 56.815 56.287 0.057 0.000 0.967 29 K CB -0.209 32.380 32.500 0.148 0.000 0.780 29 K HN 0.289 nan 8.250 nan 0.000 0.483 30 V N -0.598 119.353 119.914 0.061 0.000 2.992 30 V HA -0.026 4.094 4.120 0.000 0.000 0.250 30 V C 1.945 178.077 176.094 0.064 0.000 1.090 30 V CA 0.863 63.208 62.300 0.074 0.000 1.101 30 V CB 0.099 31.998 31.823 0.127 0.000 0.743 30 V HN 0.190 nan 8.190 nan 0.000 0.468 31 E N 0.011 120.216 120.200 0.009 0.000 2.112 31 E HA -0.143 4.207 4.350 0.000 0.000 0.190 31 E C 2.100 178.737 176.600 0.062 0.000 0.979 31 E CA 1.240 57.643 56.400 0.005 0.000 0.814 31 E CB -0.305 29.372 29.700 -0.038 0.000 0.762 31 E HN 0.682 nan 8.360 nan 0.000 0.460 32 H N -0.311 118.682 119.070 -0.129 0.000 2.387 32 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 32 H C 1.202 176.533 175.328 0.004 0.000 1.099 32 H CA 1.234 57.234 56.048 -0.079 0.000 1.315 32 H CB 0.497 30.210 29.762 -0.082 0.000 1.380 32 H HN 0.165 nan 8.280 nan 0.000 0.513 33 E N -0.210 120.102 120.200 0.187 0.000 2.371 33 E HA -0.054 4.296 4.350 0.000 0.000 0.194 33 E C 2.022 178.817 176.600 0.325 0.000 1.012 33 E CA 0.210 56.749 56.400 0.232 0.000 0.860 33 E CB 0.119 29.976 29.700 0.262 0.000 0.811 33 E HN 0.187 nan 8.360 nan 0.000 0.502 34 S N 0.082 115.959 115.700 0.296 0.000 2.528 34 S HA 0.026 4.496 4.470 0.000 0.000 0.219 34 S C 1.779 176.369 174.600 -0.016 0.000 0.985 34 S CA 0.301 58.617 58.200 0.193 0.000 0.914 34 S CB 0.238 63.559 63.200 0.202 0.000 0.776 34 S HN -0.029 nan 8.310 nan 0.000 0.526 35 R N 0.716 121.210 120.500 -0.010 0.000 2.146 35 R HA 0.136 4.476 4.340 0.000 0.000 0.206 35 R C 2.517 178.775 176.300 -0.071 0.000 1.049 35 R CA 1.572 57.638 56.100 -0.057 0.000 1.029 35 R CB -0.914 29.356 30.300 -0.050 0.000 0.949 35 R HN 0.540 nan 8.270 nan 0.000 0.471 36 T N -1.861 112.654 114.554 -0.064 0.000 2.929 36 T HA -0.148 4.202 4.350 0.000 0.000 0.271 36 T C 1.606 176.258 174.700 -0.081 0.000 1.085 36 T CA 1.055 63.111 62.100 -0.073 0.000 1.125 36 T CB -0.044 68.787 68.868 -0.061 0.000 0.874 36 T HN 0.185 nan 8.240 nan 0.000 0.494 37 Q N 0.984 120.721 119.800 -0.105 0.000 2.320 37 Q HA 0.193 4.533 4.340 0.000 0.000 0.201 37 Q C -0.621 175.291 176.000 -0.146 0.000 0.910 37 Q CA -0.278 55.427 55.803 -0.163 0.000 0.946 37 Q CB -0.109 28.442 28.738 -0.312 0.000 1.062 37 Q HN 0.595 nan 8.270 nan 0.000 0.503 38 N N -1.868 116.767 118.700 -0.109 0.000 4.518 38 N HA -0.123 4.617 4.740 0.000 0.000 0.343 38 N C -0.499 174.954 175.510 -0.095 0.000 2.025 38 N CA 0.447 53.442 53.050 -0.092 0.000 2.870 38 N CB -0.668 37.770 38.487 -0.081 0.000 0.383 38 N HN 0.376 nan 8.380 nan 0.000 0.733 39 G N 1.261 110.014 108.800 -0.079 0.000 3.401 39 G HA2 0.070 4.030 3.960 0.000 0.000 0.251 39 G HA3 0.070 4.030 3.960 0.000 0.000 0.251 39 G C 0.632 175.495 174.900 -0.061 0.000 0.960 39 G CA -0.067 44.984 45.100 -0.082 0.000 1.900 39 G HN 0.294 nan 8.290 nan 0.000 0.645 40 R N 0.921 121.386 120.500 -0.058 0.000 3.782 40 R HA 0.394 4.734 4.340 0.000 0.000 0.291 40 R C 0.812 177.115 176.300 0.006 0.000 1.539 40 R CA -0.235 55.848 56.100 -0.029 0.000 1.345 40 R CB -1.039 29.238 30.300 -0.039 0.000 1.408 40 R HN 0.346 nan 8.270 nan 0.000 0.654 41 S N -0.405 115.298 115.700 0.005 0.000 3.851 41 S HA -0.228 4.242 4.470 0.000 0.000 0.629 41 S C -0.001 174.638 174.600 0.066 0.000 2.251 41 S CA 0.874 59.132 58.200 0.097 0.000 3.800 41 S CB -0.767 62.561 63.200 0.213 0.000 0.245 41 S HN 0.376 nan 8.310 nan 0.000 0.939 42 F N 1.481 121.423 119.950 -0.013 0.000 2.544 42 F HA 0.814 5.341 4.527 -0.000 0.000 0.378 42 F C 0.443 176.231 175.800 -0.021 0.000 1.112 42 F CA -0.630 57.370 58.000 0.001 0.000 1.115 42 F CB 0.647 39.648 39.000 0.002 0.000 1.436 42 F HN 0.482 nan 8.300 nan 0.000 0.496 43 Q N -1.070 118.890 119.800 0.266 0.000 2.482 43 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 43 Q C -0.060 176.132 176.000 0.321 0.000 1.007 43 Q CA -0.725 55.151 55.803 0.123 0.000 0.801 43 Q CB 2.979 31.585 28.738 -0.219 0.000 1.455 43 Q HN 0.399 nan 8.270 nan 0.000 0.398 44 R N -0.607 120.018 120.500 0.208 0.000 2.121 44 R HA 0.292 4.632 4.340 0.000 0.000 0.206 44 R C 0.114 176.638 176.300 0.374 0.000 1.094 44 R CA 0.874 57.109 56.100 0.224 0.000 1.055 44 R CB 0.627 31.006 30.300 0.133 0.000 0.964 44 R HN 0.498 nan 8.270 nan 0.000 0.473 45 T N -0.669 114.031 114.554 0.244 0.000 2.952 45 T HA 0.743 5.093 4.350 0.000 0.000 0.286 45 T C 0.137 174.895 174.700 0.096 0.000 1.024 45 T CA -0.052 62.171 62.100 0.205 0.000 1.029 45 T CB 1.758 70.684 68.868 0.096 0.000 1.094 45 T HN 0.475 nan 8.240 nan 0.000 0.515 46 G N 0.488 109.339 108.800 0.085 0.000 2.366 46 G HA2 0.150 4.110 3.960 0.000 0.000 0.190 46 G HA3 0.150 4.110 3.960 0.000 0.000 0.190 46 G C -0.551 174.373 174.900 0.040 0.000 1.299 46 G CA -0.598 44.476 45.100 -0.042 0.000 1.056 46 G HN 0.785 nan 8.290 nan 0.000 0.468 47 T N 2.306 116.854 114.554 -0.009 0.000 2.830 47 T HA 0.161 4.511 4.350 0.000 0.000 0.282 47 T C 1.603 176.370 174.700 0.111 0.000 1.024 47 T CA 0.252 62.378 62.100 0.044 0.000 1.144 47 T CB 0.311 69.207 68.868 0.046 0.000 1.035 47 T HN 0.521 nan 8.240 nan 0.000 0.507 48 L N 1.779 123.028 121.223 0.044 0.000 2.622 48 L HA 0.083 4.423 4.340 0.000 0.000 0.233 48 L C 2.216 179.082 176.870 -0.008 0.000 1.156 48 L CA 0.920 55.768 54.840 0.013 0.000 0.866 48 L CB -2.359 39.688 42.059 -0.019 0.000 0.980 48 L HN 0.876 nan 8.230 nan 0.000 0.448 49 A N -0.947 121.892 122.820 0.033 0.000 1.956 49 A HA -0.056 4.264 4.320 0.000 0.000 0.212 49 A C 2.074 179.693 177.584 0.058 0.000 1.188 49 A CA 0.212 52.257 52.037 0.013 0.000 0.675 49 A CB -0.391 18.624 19.000 0.024 0.000 0.845 49 A HN 0.333 nan 8.150 nan 0.000 0.455 50 F N -0.084 119.844 119.950 -0.038 0.000 2.335 50 F HA 0.112 4.639 4.527 0.000 0.000 0.296 50 F C 1.902 177.714 175.800 0.021 0.000 1.091 50 F CA 1.376 59.373 58.000 -0.007 0.000 1.399 50 F CB 0.262 39.258 39.000 -0.006 0.000 1.067 50 F HN 0.141 nan 8.300 nan 0.000 0.520 51 E N 0.912 121.218 120.200 0.177 0.000 2.216 51 E HA -0.106 4.244 4.350 0.000 0.000 0.192 51 E C 2.136 178.663 176.600 -0.123 0.000 0.988 51 E CA 0.485 56.909 56.400 0.041 0.000 0.834 51 E CB -0.095 29.687 29.700 0.137 0.000 0.772 51 E HN 0.397 nan 8.360 nan 0.000 0.479 52 R N -0.485 119.920 120.500 -0.158 0.000 2.119 52 R HA 0.023 4.363 4.340 0.000 0.000 0.222 52 R C 2.222 178.300 176.300 -0.369 0.000 1.088 52 R CA 0.587 56.499 56.100 -0.312 0.000 0.984 52 R CB 0.052 30.184 30.300 -0.280 0.000 0.884 52 R HN -0.024 nan 8.270 nan 0.000 0.447 53 V N -0.553 119.206 119.914 -0.259 0.000 2.426 53 V HA -0.157 3.963 4.120 0.000 0.000 0.242 53 V C 1.598 177.627 176.094 -0.109 0.000 1.036 53 V CA 1.205 63.366 62.300 -0.231 0.000 1.044 53 V CB -0.394 31.329 31.823 -0.167 0.000 0.688 53 V HN 0.358 nan 8.190 nan 0.000 0.462 54 Y N 1.194 121.295 120.300 -0.332 0.000 2.256 54 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 54 Y C 2.492 178.321 175.900 -0.118 0.000 1.155 54 Y CA 2.223 60.156 58.100 -0.278 0.000 1.203 54 Y CB -0.801 37.364 38.460 -0.492 0.000 0.980 54 Y HN 0.230 nan 8.280 nan 0.000 0.530 55 T N 0.325 114.733 114.554 -0.244 0.000 2.698 55 T HA -0.095 4.255 4.350 0.000 0.000 0.260 55 T C 2.162 176.858 174.700 -0.006 0.000 1.044 55 T CA 1.684 63.645 62.100 -0.231 0.000 1.149 55 T CB -0.757 67.972 68.868 -0.231 0.000 0.864 55 T HN 0.438 nan 8.240 nan 0.000 0.419 56 A N 2.105 124.938 122.820 0.023 0.000 1.917 56 A HA -0.219 4.101 4.320 0.000 0.000 0.219 56 A C 2.172 179.969 177.584 0.355 0.000 1.182 56 A CA 2.202 54.458 52.037 0.365 0.000 0.633 56 A CB -0.985 18.037 19.000 0.036 0.000 0.819 56 A HN 0.669 nan 8.150 nan 0.000 0.448 57 N N -0.822 118.055 118.700 0.296 0.000 2.051 57 N HA -0.214 4.526 4.740 0.000 0.000 0.192 57 N C 1.562 177.136 175.510 0.106 0.000 1.049 57 N CA 1.594 54.768 53.050 0.206 0.000 0.845 57 N CB -0.218 38.404 38.487 0.226 0.000 1.031 57 N HN 0.425 nan 8.380 nan 0.000 0.425 58 Q N 0.618 120.392 119.800 -0.042 0.000 2.425 58 Q HA 0.049 4.389 4.340 0.000 0.000 0.213 58 Q C -0.182 175.872 176.000 0.091 0.000 0.950 58 Q CA 0.615 56.373 55.803 -0.074 0.000 0.979 58 Q CB -0.277 28.198 28.738 -0.438 0.000 0.997 58 Q HN 0.368 nan 8.270 nan 0.000 0.509 59 N N -2.659 116.166 118.700 0.207 0.000 2.297 59 N HA 0.092 4.832 4.740 0.000 0.000 0.208 59 N C 0.169 175.853 175.510 0.289 0.000 1.176 59 N CA 0.304 53.551 53.050 0.329 0.000 0.882 59 N CB 0.236 38.979 38.487 0.426 0.000 1.134 59 N HN 0.257 nan 8.380 nan 0.000 0.489 60 C N -0.451 119.031 119.300 0.303 0.000 2.590 60 C HA 0.278 4.739 4.460 0.000 0.000 0.272 60 C C 2.232 177.378 174.990 0.261 0.000 1.338 60 C CA -0.078 59.162 59.018 0.369 0.000 1.746 60 C CB -0.400 27.538 27.740 0.331 0.000 2.020 60 C HN 0.137 nan 8.230 nan 0.000 0.531 61 V N 2.093 122.130 119.914 0.205 0.000 3.041 61 V HA -0.083 4.037 4.120 0.000 0.000 0.260 61 V C 1.538 177.740 176.094 0.179 0.000 1.105 61 V CA 1.870 64.280 62.300 0.184 0.000 1.125 61 V CB -0.599 31.314 31.823 0.149 0.000 0.730 61 V HN 0.543 nan 8.190 nan 0.000 0.479 62 D N 0.712 121.208 120.400 0.160 0.000 2.327 62 D HA 0.105 4.745 4.640 0.000 0.000 0.205 62 D C 2.016 178.364 176.300 0.080 0.000 0.989 62 D CA 1.111 55.177 54.000 0.110 0.000 0.873 62 D CB 0.012 40.868 40.800 0.093 0.000 0.955 62 D HN 0.437 nan 8.370 nan 0.000 0.515 63 A N -0.055 122.833 122.820 0.114 0.000 2.030 63 A HA -0.073 4.247 4.320 0.000 0.000 0.215 63 A C 1.900 179.589 177.584 0.176 0.000 1.164 63 A CA 0.217 52.296 52.037 0.070 0.000 0.697 63 A CB -0.623 18.345 19.000 -0.052 0.000 0.827 63 A HN 0.103 nan 8.150 nan 0.000 0.457 64 Y N 1.884 122.240 120.300 0.093 0.000 2.040 64 Y HA -0.180 4.370 4.550 -0.000 0.000 0.275 64 Y C -0.355 175.619 175.900 0.123 0.000 1.171 64 Y CA 2.223 60.421 58.100 0.163 0.000 1.123 64 Y CB -1.377 37.166 38.460 0.137 0.000 0.963 64 Y HN 0.291 nan 8.280 nan 0.000 0.493 65 P HA -0.158 nan 4.420 nan 0.000 0.213 65 P C 1.438 178.672 177.300 -0.111 0.000 1.170 65 P CA 3.008 66.038 63.100 -0.115 0.000 0.898 65 P CB -0.543 31.129 31.700 -0.046 0.000 0.787 66 T N -2.168 112.360 114.554 -0.044 0.000 2.996 66 T HA -0.142 4.208 4.350 0.000 0.000 0.271 66 T C 1.467 176.130 174.700 -0.061 0.000 1.126 66 T CA 0.920 62.987 62.100 -0.055 0.000 1.103 66 T CB -0.936 67.907 68.868 -0.042 0.000 0.870 66 T HN 0.121 nan 8.240 nan 0.000 0.528 67 F N 1.224 121.021 119.950 -0.254 0.000 2.274 67 F HA 0.330 4.857 4.527 -0.000 0.000 0.288 67 F C 1.645 177.269 175.800 -0.293 0.000 1.069 67 F CA -0.090 57.663 58.000 -0.412 0.000 1.343 67 F CB -0.631 37.944 39.000 -0.709 0.000 1.089 67 F HN -0.080 nan 8.300 nan 0.000 0.517 68 L N 1.429 122.274 121.223 -0.630 0.000 2.081 68 L HA -0.145 4.195 4.340 0.000 0.000 0.212 68 L C 2.668 179.318 176.870 -0.366 0.000 1.080 68 L CA 1.730 56.171 54.840 -0.664 0.000 0.754 68 L CB -1.831 39.861 42.059 -0.611 0.000 0.893 68 L HN 0.366 nan 8.230 nan 0.000 0.433 69 A N -0.300 122.351 122.820 -0.282 0.000 1.836 69 A HA -0.254 4.066 4.320 0.000 0.000 0.215 69 A C 2.254 179.765 177.584 -0.122 0.000 1.214 69 A CA 3.140 55.077 52.037 -0.168 0.000 0.636 69 A CB -1.421 17.511 19.000 -0.112 0.000 0.847 69 A HN 0.374 nan 8.150 nan 0.000 0.451 70 V N -1.434 118.406 119.914 -0.123 0.000 2.828 70 V HA -0.182 3.938 4.120 0.000 0.000 0.260 70 V C 2.151 178.124 176.094 -0.201 0.000 1.101 70 V CA 1.992 64.226 62.300 -0.109 0.000 1.123 70 V CB -1.006 30.798 31.823 -0.032 0.000 0.704 70 V HN 0.530 nan 8.190 nan 0.000 0.493 71 L N -1.509 119.531 121.223 -0.306 0.000 2.083 71 L HA -0.085 4.255 4.340 0.000 0.000 0.209 71 L C 2.288 178.948 176.870 -0.349 0.000 1.083 71 L CA 2.323 56.919 54.840 -0.406 0.000 0.752 71 L CB -0.117 41.551 42.059 -0.651 0.000 0.899 71 L HN 0.504 nan 8.230 nan 0.000 0.433 72 W N -0.710 120.399 121.300 -0.318 0.000 2.630 72 W HA 0.050 4.710 4.660 0.000 0.000 0.275 72 W C 2.858 179.253 176.519 -0.207 0.000 1.192 72 W CA 0.743 57.945 57.345 -0.238 0.000 1.410 72 W CB -0.873 28.451 29.460 -0.226 0.000 1.075 72 W HN 0.063 nan 8.180 nan 0.000 0.581 73 S N 0.812 116.520 115.700 0.014 0.000 2.402 73 S HA -0.173 4.297 4.470 0.000 0.000 0.233 73 S C 1.843 176.364 174.600 -0.131 0.000 1.030 73 S CA 1.404 59.562 58.200 -0.070 0.000 1.003 73 S CB -0.967 62.182 63.200 -0.085 0.000 0.813 73 S HN 0.199 nan 8.310 nan 0.000 0.477 74 A N 0.891 123.609 122.820 -0.169 0.000 2.251 74 A HA 0.519 4.839 4.320 0.000 0.000 0.209 74 A C 1.979 179.433 177.584 -0.216 0.000 1.187 74 A CA 0.659 52.564 52.037 -0.220 0.000 0.823 74 A CB -0.589 18.236 19.000 -0.292 0.000 0.846 74 A HN 0.535 nan 8.150 nan 0.000 0.486 75 G N -0.901 107.769 108.800 -0.217 0.000 2.608 75 G HA2 0.244 4.204 3.960 0.000 0.000 0.210 75 G HA3 0.244 4.204 3.960 0.000 0.000 0.210 75 G C 1.142 175.936 174.900 -0.176 0.000 1.139 75 G CA 0.419 45.366 45.100 -0.256 0.000 0.812 75 G HN 0.269 nan 8.290 nan 0.000 0.529 76 L N 0.173 121.324 121.223 -0.121 0.000 2.265 76 L HA 0.347 4.687 4.340 0.000 0.000 0.195 76 L C 2.194 178.995 176.870 -0.115 0.000 1.083 76 L CA 0.504 55.288 54.840 -0.093 0.000 0.798 76 L CB -1.551 40.475 42.059 -0.054 0.000 0.989 76 L HN 0.037 nan 8.230 nan 0.000 0.472 77 L N -0.460 120.684 121.223 -0.132 0.000 2.721 77 L HA -0.055 4.285 4.340 0.000 0.000 0.241 77 L C 0.436 177.226 176.870 -0.135 0.000 1.168 77 L CA 0.539 55.287 54.840 -0.153 0.000 0.866 77 L CB -0.879 41.075 42.059 -0.174 0.000 0.996 77 L HN 0.455 nan 8.230 nan 0.000 0.451 78 C N -2.060 117.167 119.300 -0.122 0.000 3.119 78 C HA 0.226 4.686 4.460 0.000 0.000 0.440 78 C C 0.083 175.015 174.990 -0.096 0.000 0.955 78 C CA -1.255 57.703 59.018 -0.100 0.000 1.088 78 C CB -0.107 27.576 27.740 -0.095 0.000 1.551 78 C HN 0.174 nan 8.230 nan 0.000 0.641 79 S N 3.348 119.006 115.700 -0.070 0.000 4.617 79 S HA -0.201 4.269 4.470 0.000 0.000 0.411 79 S C 0.942 175.489 174.600 -0.089 0.000 0.799 79 S CA 1.383 59.547 58.200 -0.060 0.000 1.231 79 S CB 0.103 63.288 63.200 -0.025 0.000 2.302 79 S HN 0.978 nan 8.310 nan 0.000 0.325 80 Q N 2.946 122.688 119.800 -0.097 0.000 2.436 80 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 80 Q C 1.675 177.608 176.000 -0.111 0.000 0.965 80 Q CA 1.568 57.290 55.803 -0.136 0.000 0.910 80 Q CB 0.023 28.680 28.738 -0.133 0.000 0.980 80 Q HN 0.842 nan 8.270 nan 0.000 0.491 81 V N -1.631 118.248 119.914 -0.059 0.000 2.374 81 V HA 0.054 4.174 4.120 0.000 0.000 0.241 81 V C -0.628 175.487 176.094 0.036 0.000 1.034 81 V CA 0.563 62.851 62.300 -0.019 0.000 1.037 81 V CB -2.147 29.669 31.823 -0.012 0.000 0.682 81 V HN 0.153 nan 8.190 nan 0.000 0.463 82 P HA -0.145 nan 4.420 nan 0.000 0.215 82 P C 1.915 179.306 177.300 0.151 0.000 1.157 82 P CA 2.689 65.879 63.100 0.151 0.000 0.863 82 P CB -0.193 31.614 31.700 0.179 0.000 0.787 83 A N 0.900 123.711 122.820 -0.014 0.000 1.892 83 A HA -0.179 4.141 4.320 0.000 0.000 0.218 83 A C 2.578 180.095 177.584 -0.112 0.000 1.188 83 A CA 2.883 54.837 52.037 -0.138 0.000 0.631 83 A CB -1.699 17.163 19.000 -0.230 0.000 0.822 83 A HN 0.278 nan 8.150 nan 0.000 0.447 84 A N -1.635 121.121 122.820 -0.105 0.000 1.969 84 A HA 0.044 4.364 4.320 0.000 0.000 0.218 84 A C 2.044 179.627 177.584 -0.003 0.000 1.169 84 A CA 1.582 53.554 52.037 -0.108 0.000 0.635 84 A CB -0.617 18.308 19.000 -0.125 0.000 0.810 84 A HN 0.776 nan 8.150 nan 0.000 0.445 85 F N 0.906 120.832 119.950 -0.040 0.000 2.098 85 F HA 0.091 4.618 4.527 0.000 0.000 0.294 85 F C 2.497 178.312 175.800 0.026 0.000 1.107 85 F CA 1.179 59.169 58.000 -0.016 0.000 1.234 85 F CB -0.648 38.355 39.000 0.005 0.000 1.002 85 F HN 0.230 nan 8.300 nan 0.000 0.472 86 A N 0.747 123.756 122.820 0.314 0.000 1.927 86 A HA -0.185 4.135 4.320 0.000 0.000 0.220 86 A C 2.446 180.077 177.584 0.078 0.000 1.185 86 A CA 2.033 54.229 52.037 0.265 0.000 0.639 86 A CB -1.980 17.264 19.000 0.406 0.000 0.820 86 A HN 0.588 nan 8.150 nan 0.000 0.451 87 G N -0.711 108.132 108.800 0.071 0.000 2.448 87 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 87 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 87 G C 1.427 176.407 174.900 0.133 0.000 1.127 87 G CA 0.914 46.141 45.100 0.211 0.000 0.766 87 G HN 0.468 nan 8.290 nan 0.000 0.552 88 L N -0.082 121.047 121.223 -0.156 0.000 2.072 88 L HA 0.042 4.382 4.340 0.000 0.000 0.205 88 L C 2.519 179.095 176.870 -0.489 0.000 1.079 88 L CA 1.421 56.058 54.840 -0.339 0.000 0.752 88 L CB -0.540 41.212 42.059 -0.512 0.000 0.906 88 L HN 0.121 nan 8.230 nan 0.000 0.436 89 M N -0.619 118.656 119.600 -0.542 0.000 2.117 89 M HA -0.241 4.239 4.480 0.000 0.000 0.262 89 M C 2.297 178.559 176.300 -0.062 0.000 1.065 89 M CA 1.442 56.532 55.300 -0.351 0.000 1.114 89 M CB -1.948 30.529 32.600 -0.204 0.000 1.361 89 M HN 0.295 nan 8.290 nan 0.000 0.408 90 Y N 0.843 121.060 120.300 -0.139 0.000 2.241 90 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 90 Y C 1.913 177.697 175.900 -0.193 0.000 1.166 90 Y CA 1.393 59.369 58.100 -0.205 0.000 1.203 90 Y CB -0.122 38.098 38.460 -0.400 0.000 0.977 90 Y HN 0.063 nan 8.280 nan 0.000 0.529 91 L N -1.228 119.992 121.223 -0.005 0.000 2.395 91 L HA -0.120 4.220 4.340 0.000 0.000 0.218 91 L C 1.762 178.780 176.870 0.246 0.000 1.130 91 L CA 1.147 56.022 54.840 0.057 0.000 0.826 91 L CB -1.175 40.936 42.059 0.086 0.000 0.941 91 L HN 0.211 nan 8.230 nan 0.000 0.451 92 F N -0.837 119.090 119.950 -0.039 0.000 2.219 92 F HA -0.015 4.512 4.527 -0.000 0.000 0.294 92 F C 2.323 178.135 175.800 0.020 0.000 1.086 92 F CA 0.867 58.869 58.000 0.003 0.000 1.330 92 F CB -0.902 38.091 39.000 -0.013 0.000 1.047 92 F HN -0.084 nan 8.300 nan 0.000 0.495 93 V N -0.438 119.574 119.914 0.163 0.000 2.358 93 V HA -0.191 3.929 4.120 0.000 0.000 0.246 93 V C 2.491 178.681 176.094 0.160 0.000 1.047 93 V CA 1.371 63.731 62.300 0.100 0.000 1.035 93 V CB -0.886 30.948 31.823 0.020 0.000 0.658 93 V HN 0.176 nan 8.190 nan 0.000 0.452 94 R N -0.144 120.415 120.500 0.099 0.000 2.091 94 R HA -0.188 4.152 4.340 0.000 0.000 0.238 94 R C 2.495 179.061 176.300 0.443 0.000 1.136 94 R CA 1.767 58.061 56.100 0.323 0.000 0.959 94 R CB -0.397 29.990 30.300 0.145 0.000 0.856 94 R HN 0.470 nan 8.270 nan 0.000 0.437 95 Q N 0.878 120.907 119.800 0.381 0.000 2.020 95 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 95 Q C 1.667 177.828 176.000 0.269 0.000 0.982 95 Q CA 1.687 57.733 55.803 0.404 0.000 0.838 95 Q CB -0.079 28.817 28.738 0.264 0.000 0.899 95 Q HN -0.049 nan 8.270 nan 0.000 0.423 96 K N -0.910 119.591 120.400 0.169 0.000 2.439 96 K HA -0.063 4.257 4.320 0.000 0.000 0.197 96 K C 1.641 178.289 176.600 0.079 0.000 1.041 96 K CA 0.580 56.922 56.287 0.092 0.000 0.970 96 K CB -0.379 32.153 32.500 0.053 0.000 0.773 96 K HN 0.369 nan 8.250 nan 0.000 0.479 97 Y N -1.285 118.989 120.300 -0.044 0.000 2.343 97 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 97 Y C 1.696 177.496 175.900 -0.167 0.000 1.122 97 Y CA 0.508 58.490 58.100 -0.197 0.000 1.173 97 Y CB -0.156 38.045 38.460 -0.432 0.000 1.077 97 Y HN -0.008 nan 8.280 nan 0.000 0.542 98 F N -0.015 119.822 119.950 -0.188 0.000 2.641 98 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 98 F C 1.494 177.130 175.800 -0.273 0.000 1.146 98 F CA 0.652 58.408 58.000 -0.407 0.000 1.464 98 F CB -0.224 38.285 39.000 -0.817 0.000 1.101 98 F HN 0.024 nan 8.300 nan 0.000 0.585 99 V N -0.510 119.321 119.914 -0.138 0.000 2.341 99 V HA -0.002 4.118 4.120 0.000 0.000 0.240 99 V C 2.621 178.610 176.094 -0.176 0.000 1.035 99 V CA 1.724 63.948 62.300 -0.127 0.000 1.033 99 V CB -0.983 30.850 31.823 0.016 0.000 0.678 99 V HN 0.349 nan 8.190 nan 0.000 0.464 100 G N -1.702 107.011 108.800 -0.146 0.000 2.470 100 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 100 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 100 G C 1.142 175.966 174.900 -0.126 0.000 1.121 100 G CA 0.376 45.401 45.100 -0.125 0.000 0.766 100 G HN 0.507 nan 8.290 nan 0.000 0.553 101 Y N 0.755 120.788 120.300 -0.445 0.000 2.685 101 Y HA 0.426 4.976 4.550 0.000 0.000 0.365 101 Y C 1.372 177.023 175.900 -0.415 0.000 1.113 101 Y CA -0.671 57.136 58.100 -0.488 0.000 1.470 101 Y CB -0.362 37.671 38.460 -0.711 0.000 1.361 101 Y HN 0.077 nan 8.280 nan 0.000 0.490 102 L N -3.080 117.992 121.223 -0.251 0.000 2.437 102 L HA 0.221 4.561 4.340 0.000 0.000 0.188 102 L C 2.071 178.840 176.870 -0.168 0.000 1.123 102 L CA 0.456 55.142 54.840 -0.257 0.000 0.981 102 L CB -0.516 41.383 42.059 -0.266 0.000 1.935 102 L HN 0.212 nan 8.230 nan 0.000 0.494 103 G N 0.546 109.271 108.800 -0.124 0.000 3.609 103 G HA2 -0.467 3.493 3.960 0.000 0.000 0.370 103 G HA3 -0.467 3.493 3.960 0.000 0.000 0.370 103 G C 0.713 175.570 174.900 -0.072 0.000 1.603 103 G CA 1.941 46.991 45.100 -0.085 0.000 1.576 103 G HN 0.505 nan 8.290 nan 0.000 0.800 104 E N -3.281 116.873 120.200 -0.076 0.000 2.054 104 E HA 0.007 4.357 4.350 0.000 0.000 0.275 104 E C 0.712 177.276 176.600 -0.060 0.000 1.062 104 E CA 0.463 56.827 56.400 -0.060 0.000 2.018 104 E CB -0.385 29.290 29.700 -0.042 0.000 3.073 104 E HN 0.483 nan 8.360 nan 0.000 1.082 105 R N 0.244 120.713 120.500 -0.051 0.000 2.534 105 R HA 0.245 4.585 4.340 0.000 0.000 0.438 105 R C 0.686 176.961 176.300 -0.042 0.000 0.913 105 R CA 0.710 56.783 56.100 -0.046 0.000 1.130 105 R CB 0.663 30.942 30.300 -0.035 0.000 1.611 105 R HN 0.056 nan 8.270 nan 0.000 0.571 106 T N 0.796 115.323 114.554 -0.045 0.000 2.822 106 T HA -0.255 4.095 4.350 0.000 0.000 0.270 106 T C 0.851 175.531 174.700 -0.034 0.000 1.064 106 T CA 1.681 63.759 62.100 -0.037 0.000 1.131 106 T CB -0.236 68.608 68.868 -0.039 0.000 0.858 106 T HN 0.442 nan 8.240 nan 0.000 0.483 107 Q N -0.387 119.388 119.800 -0.041 0.000 2.301 107 Q HA -0.205 4.135 4.340 0.000 0.000 0.163 107 Q C 0.912 176.896 176.000 -0.028 0.000 0.576 107 Q CA 1.263 57.044 55.803 -0.036 0.000 1.368 107 Q CB -2.242 26.480 28.738 -0.026 0.000 1.325 107 Q HN 0.756 nan 8.270 nan 0.000 0.946 108 S N -0.831 114.854 115.700 -0.025 0.000 2.521 108 S HA 0.712 5.182 4.470 0.000 0.000 0.278 108 S C 0.189 174.791 174.600 0.003 0.000 1.140 108 S CA -0.016 58.178 58.200 -0.010 0.000 1.028 108 S CB 1.286 64.479 63.200 -0.011 0.000 1.203 108 S HN 0.530 nan 8.310 nan 0.000 0.491 109 T N 1.812 116.374 114.554 0.013 0.000 2.934 109 T HA -0.016 4.334 4.350 0.000 0.000 0.463 109 T C -2.889 171.863 174.700 0.086 0.000 0.784 109 T CA -0.409 61.714 62.100 0.038 0.000 2.450 109 T CB -1.792 67.119 68.868 0.071 0.000 1.706 109 T HN 0.581 nan 8.240 nan 0.000 0.641 110 P HA 0.651 nan 4.420 nan 0.000 0.276 110 P C 0.628 177.808 177.300 -0.200 0.000 1.244 110 P CA -0.175 62.916 63.100 -0.016 0.000 0.801 110 P CB 0.986 32.685 31.700 -0.003 0.000 1.006 111 G N -0.676 108.028 108.800 -0.161 0.000 3.166 111 G HA2 0.324 4.284 3.960 0.000 0.000 0.267 111 G HA3 0.324 4.284 3.960 0.000 0.000 0.267 111 G C -0.771 174.194 174.900 0.109 0.000 1.256 111 G CA -0.509 44.483 45.100 -0.180 0.000 0.859 111 G HN 0.330 nan 8.290 nan 0.000 0.590 112 Y N -1.463 118.799 120.300 -0.063 0.000 4.074 112 Y HA -0.291 4.259 4.550 0.000 0.000 0.357 112 Y C 1.851 177.710 175.900 -0.069 0.000 1.031 112 Y CA 1.410 59.480 58.100 -0.049 0.000 2.373 112 Y CB -1.246 37.221 38.460 0.012 0.000 1.019 112 Y HN 0.554 nan 8.280 nan 0.000 0.509 113 I N -1.898 118.649 120.570 -0.039 0.000 2.286 113 I HA 0.080 4.250 4.170 0.000 0.000 0.191 113 I C 1.178 177.256 176.117 -0.065 0.000 1.044 113 I CA 1.534 62.807 61.300 -0.044 0.000 1.359 113 I CB -0.039 37.950 38.000 -0.018 0.000 1.159 113 I HN 0.208 nan 8.210 nan 0.000 0.406 114 F N -1.278 118.516 119.950 -0.258 0.000 2.183 114 F HA -0.027 4.500 4.527 -0.000 0.000 0.318 114 F C 0.327 176.028 175.800 -0.164 0.000 0.722 114 F CA 0.111 57.903 58.000 -0.346 0.000 0.912 114 F CB -1.230 37.543 39.000 -0.378 0.000 4.135 114 F HN 0.269 nan 8.300 nan 0.000 0.137 115 G N 2.140 111.093 108.800 0.255 0.000 3.541 115 G HA2 0.267 4.227 3.960 0.000 0.000 0.253 115 G HA3 0.267 4.227 3.960 0.000 0.000 0.253 115 G C 0.867 175.861 174.900 0.156 0.000 1.017 115 G CA 0.028 45.213 45.100 0.141 0.000 1.832 115 G HN 0.419 nan 8.290 nan 0.000 0.649 116 K N 1.476 121.952 120.400 0.126 0.000 2.090 116 K HA -0.270 4.050 4.320 0.000 0.000 0.218 116 K C 2.648 179.319 176.600 0.118 0.000 1.055 116 K CA 2.006 58.353 56.287 0.099 0.000 0.941 116 K CB -0.161 32.383 32.500 0.074 0.000 0.722 116 K HN 0.684 nan 8.250 nan 0.000 0.458 117 R N 0.365 120.943 120.500 0.131 0.000 2.096 117 R HA -0.014 4.326 4.340 0.000 0.000 0.235 117 R C 2.530 178.968 176.300 0.230 0.000 1.127 117 R CA 1.279 57.474 56.100 0.158 0.000 0.968 117 R CB -0.644 29.735 30.300 0.132 0.000 0.861 117 R HN 0.125 nan 8.270 nan 0.000 0.440 118 I N 2.500 123.214 120.570 0.241 0.000 2.058 118 I HA -0.289 3.881 4.170 0.000 0.000 0.235 118 I C 2.755 179.020 176.117 0.247 0.000 1.053 118 I CA 1.860 63.341 61.300 0.302 0.000 1.313 118 I CB -0.499 37.700 38.000 0.332 0.000 1.039 118 I HN 0.238 nan 8.210 nan 0.000 0.396 119 I N -0.069 120.609 120.570 0.181 0.000 2.248 119 I HA -0.313 3.857 4.170 0.000 0.000 0.248 119 I C 2.579 178.772 176.117 0.126 0.000 1.107 119 I CA 1.704 63.062 61.300 0.097 0.000 1.373 119 I CB -1.375 36.650 38.000 0.042 0.000 1.055 119 I HN 0.313 nan 8.210 nan 0.000 0.418 120 L N 1.315 122.628 121.223 0.151 0.000 1.989 120 L HA -0.261 4.079 4.340 0.000 0.000 0.211 120 L C 2.769 179.815 176.870 0.293 0.000 1.071 120 L CA 2.488 57.438 54.840 0.184 0.000 0.749 120 L CB -0.881 41.271 42.059 0.156 0.000 0.890 120 L HN 0.346 nan 8.230 nan 0.000 0.431 121 F N 0.066 120.102 119.950 0.143 0.000 2.069 121 F HA -0.313 4.214 4.527 0.000 0.000 0.298 121 F C 2.335 178.202 175.800 0.111 0.000 1.113 121 F CA 1.263 59.336 58.000 0.122 0.000 1.214 121 F CB -0.180 38.884 39.000 0.106 0.000 0.978 121 F HN 0.082 nan 8.300 nan 0.000 0.474 122 L N 0.365 121.323 121.223 -0.442 0.000 2.043 122 L HA -0.253 4.087 4.340 0.000 0.000 0.212 122 L C 2.236 178.950 176.870 -0.260 0.000 1.075 122 L CA 1.800 56.311 54.840 -0.549 0.000 0.752 122 L CB -1.639 40.263 42.059 -0.263 0.000 0.891 122 L HN 0.411 nan 8.230 nan 0.000 0.432 123 F N -1.167 118.676 119.950 -0.178 0.000 2.333 123 F HA -0.198 4.329 4.527 0.000 0.000 0.300 123 F C 1.737 177.498 175.800 -0.065 0.000 1.083 123 F CA 0.876 58.816 58.000 -0.101 0.000 1.395 123 F CB 0.137 39.110 39.000 -0.046 0.000 1.056 123 F HN 0.020 nan 8.300 nan 0.000 0.529 124 L N -0.226 120.953 121.223 -0.074 0.000 2.446 124 L HA 0.025 4.365 4.340 0.000 0.000 0.219 124 L C 2.005 178.809 176.870 -0.111 0.000 1.116 124 L CA 0.957 55.754 54.840 -0.072 0.000 0.844 124 L CB -1.252 40.911 42.059 0.172 0.000 0.970 124 L HN 0.272 nan 8.230 nan 0.000 0.457 125 M N -0.916 118.563 119.600 -0.201 0.000 2.236 125 M HA -0.088 4.392 4.480 0.000 0.000 0.266 125 M C 2.308 178.494 176.300 -0.190 0.000 1.070 125 M CA 1.372 56.569 55.300 -0.171 0.000 1.137 125 M CB -0.337 32.093 32.600 -0.284 0.000 1.378 125 M HN 0.272 nan 8.290 nan 0.000 0.426 126 S N 0.198 115.739 115.700 -0.265 0.000 2.368 126 S HA -0.103 4.367 4.470 0.000 0.000 0.224 126 S C 1.864 176.294 174.600 -0.284 0.000 1.029 126 S CA 1.154 59.196 58.200 -0.263 0.000 0.988 126 S CB -1.074 61.965 63.200 -0.268 0.000 0.838 126 S HN 0.366 nan 8.310 nan 0.000 0.462 127 V N 1.699 121.358 119.914 -0.424 0.000 2.913 127 V HA 0.033 4.153 4.120 0.000 0.000 0.260 127 V C 2.344 178.388 176.094 -0.083 0.000 1.098 127 V CA 1.259 63.355 62.300 -0.340 0.000 1.121 127 V CB -0.912 30.594 31.823 -0.528 0.000 0.714 127 V HN 0.559 nan 8.190 nan 0.000 0.487 128 A N 0.284 123.069 122.820 -0.059 0.000 1.823 128 A HA 0.090 4.410 4.320 0.000 0.000 0.214 128 A C 2.410 180.019 177.584 0.041 0.000 1.225 128 A CA 1.460 53.547 52.037 0.084 0.000 0.604 128 A CB -1.646 17.381 19.000 0.044 0.000 0.878 128 A HN 0.568 nan 8.150 nan 0.000 0.450 129 G N -0.131 108.628 108.800 -0.068 0.000 2.469 129 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 129 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 129 G C 1.427 176.238 174.900 -0.148 0.000 1.150 129 G CA 1.219 46.241 45.100 -0.130 0.000 0.763 129 G HN 0.328 nan 8.290 nan 0.000 0.561 130 I N 0.780 121.275 120.570 -0.126 0.000 2.248 130 I HA -0.148 4.022 4.170 0.000 0.000 0.248 130 I C 2.412 178.514 176.117 -0.025 0.000 1.107 130 I CA 1.026 62.244 61.300 -0.136 0.000 1.373 130 I CB -0.816 37.119 38.000 -0.107 0.000 1.055 130 I HN 0.373 nan 8.210 nan 0.000 0.418 131 F N 1.705 121.639 119.950 -0.027 0.000 2.123 131 F HA -0.124 4.403 4.527 -0.000 0.000 0.289 131 F C 2.310 178.112 175.800 0.002 0.000 1.099 131 F CA 1.568 59.597 58.000 0.049 0.000 1.234 131 F CB -1.124 37.884 39.000 0.012 0.000 1.034 131 F HN 0.151 nan 8.300 nan 0.000 0.479 132 N N 0.278 118.167 118.700 -1.352 0.000 2.242 132 N HA -0.358 4.382 4.740 0.000 0.000 0.191 132 N C 1.911 177.055 175.510 -0.610 0.000 1.005 132 N CA 2.083 54.367 53.050 -1.277 0.000 0.877 132 N CB -0.877 37.211 38.487 -0.664 0.000 0.983 132 N HN 0.694 nan 8.380 nan 0.000 0.439 133 Y N 0.233 120.220 120.300 -0.522 0.000 2.263 133 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 133 Y C 1.724 177.388 175.900 -0.394 0.000 1.130 133 Y CA 1.209 59.052 58.100 -0.429 0.000 1.179 133 Y CB -0.717 37.458 38.460 -0.474 0.000 0.998 133 Y HN -0.074 nan 8.280 nan 0.000 0.532 134 Y N 0.317 120.377 120.300 -0.399 0.000 2.403 134 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 134 Y C 2.367 177.805 175.900 -0.770 0.000 1.143 134 Y CA 0.711 58.465 58.100 -0.577 0.000 1.257 134 Y CB -0.432 37.834 38.460 -0.324 0.000 0.984 134 Y HN 0.255 nan 8.280 nan 0.000 0.550 135 L N -0.438 120.498 121.223 -0.478 0.000 1.961 135 L HA -0.208 4.132 4.340 0.000 0.000 0.209 135 L C 2.179 178.844 176.870 -0.342 0.000 1.075 135 L CA 1.837 56.401 54.840 -0.460 0.000 0.749 135 L CB -1.075 40.745 42.059 -0.399 0.000 0.890 135 L HN 0.218 nan 8.230 nan 0.000 0.433 136 I N -1.119 119.260 120.570 -0.318 0.000 2.399 136 I HA -0.352 3.818 4.170 0.000 0.000 0.254 136 I C 2.417 178.437 176.117 -0.162 0.000 1.146 136 I CA 1.218 62.375 61.300 -0.239 0.000 1.412 136 I CB -0.612 37.245 38.000 -0.238 0.000 1.076 136 I HN 0.135 nan 8.210 nan 0.000 0.432 137 F N 1.031 120.707 119.950 -0.456 0.000 2.325 137 F HA -0.061 4.466 4.527 0.000 0.000 0.299 137 F C 1.808 177.772 175.800 0.274 0.000 1.090 137 F CA 1.081 58.932 58.000 -0.249 0.000 1.392 137 F CB -0.086 38.630 39.000 -0.473 0.000 1.053 137 F HN -0.080 nan 8.300 nan 0.000 0.521 138 F N -1.291 118.515 119.950 -0.240 0.000 2.482 138 F HA 0.169 4.696 4.527 -0.000 0.000 0.278 138 F C 1.703 177.630 175.800 0.212 0.000 0.969 138 F CA 0.315 58.212 58.000 -0.170 0.000 1.223 138 F CB -1.545 37.271 39.000 -0.306 0.000 1.140 138 F HN -0.270 nan 8.300 nan 0.000 0.672 139 F N 0.605 120.615 119.950 0.100 0.000 2.692 139 F HA 0.385 4.912 4.527 0.000 0.000 0.303 139 F C 2.104 177.853 175.800 -0.084 0.000 1.114 139 F CA -0.355 57.666 58.000 0.034 0.000 1.361 139 F CB -1.888 37.150 39.000 0.064 0.000 1.063 139 F HN -0.020 nan 8.300 nan 0.000 0.550 140 G N 0.153 108.935 108.800 -0.030 0.000 2.394 140 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 140 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 140 G C 1.035 175.462 174.900 -0.787 0.000 1.176 140 G CA 0.716 45.609 45.100 -0.345 0.000 0.786 140 G HN 0.402 nan 8.290 nan 0.000 0.533 141 S N 0.229 115.731 115.700 -0.330 0.000 2.652 141 S HA 0.327 4.797 4.470 0.000 0.000 0.267 141 S C 1.053 175.795 174.600 0.236 0.000 1.201 141 S CA 0.614 58.736 58.200 -0.130 0.000 0.996 141 S CB 1.349 64.559 63.200 0.018 0.000 1.054 141 S HN 0.682 nan 8.310 nan 0.000 0.561 142 D N 0.106 120.736 120.400 0.383 0.000 2.463 142 D HA -0.307 4.333 4.640 0.000 0.000 0.165 142 D C 0.801 177.309 176.300 0.348 0.000 1.471 142 D CA 2.105 56.267 54.000 0.269 0.000 1.333 142 D CB -1.816 39.045 40.800 0.102 0.000 1.227 142 D HN 0.680 nan 8.370 nan 0.000 0.427 143 F N 0.796 120.763 119.950 0.027 0.000 2.354 143 F HA 0.077 4.604 4.527 0.000 0.000 0.300 143 F C 0.869 176.677 175.800 0.014 0.000 1.052 143 F CA 0.961 58.976 58.000 0.024 0.000 1.425 143 F CB -0.923 38.111 39.000 0.056 0.000 1.095 143 F HN -0.051 nan 8.300 nan 0.000 0.560 144 E N 1.439 121.480 120.200 -0.265 0.000 2.969 144 E HA 0.125 4.475 4.350 0.000 0.000 0.213 144 E C 0.107 176.662 176.600 -0.076 0.000 1.107 144 E CA -0.148 56.070 56.400 -0.302 0.000 1.007 144 E CB -0.317 29.095 29.700 -0.480 0.000 1.326 144 E HN 0.199 nan 8.360 nan 0.000 0.432 145 N N 0.624 119.274 118.700 -0.083 0.000 2.551 145 N HA -0.098 4.642 4.740 0.000 0.000 0.199 145 N C -0.212 175.277 175.510 -0.035 0.000 1.277 145 N CA 0.142 53.158 53.050 -0.056 0.000 0.870 145 N CB -0.171 38.264 38.487 -0.086 0.000 1.028 145 N HN 0.297 nan 8.380 nan 0.000 0.452 146 Y N 0.796 121.044 120.300 -0.086 0.000 2.823 146 Y HA 0.056 4.606 4.550 -0.000 0.000 0.345 146 Y C 0.607 176.474 175.900 -0.056 0.000 1.154 146 Y CA 0.203 58.258 58.100 -0.075 0.000 2.010 146 Y CB -0.889 37.513 38.460 -0.097 0.000 2.099 146 Y HN -0.005 nan 8.280 nan 0.000 0.409 147 I N 0.000 120.632 120.570 0.103 0.000 2.984 147 I HA 0.000 4.170 4.170 0.000 0.000 0.288 147 I CA 0.000 61.334 61.300 0.057 0.000 1.566 147 I CB 0.000 38.014 38.000 0.024 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494