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 1qmp_1_D DATA FIRST_RESID 2 DATA SEQUENCE SIKVCIADDN RELVSLLDEY ISSQPDMEVI GTAYNGQDCL QMLEEKRPDI DATA SEQUENCE LLLXIIMPHL DGLAVLERIR AGXXHQPNVI MLTAFGQEDV TKKAVELGAS DATA SEQUENCE YFILKPFDME NLAHHIRQVY GKTTPVV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.481 174.600 -0.198 0.000 1.055 2 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 2 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 3 I N 2.835 123.201 120.570 -0.339 0.000 2.452 3 I HA 0.277 4.447 4.170 0.000 0.000 0.287 3 I C 0.149 176.161 176.117 -0.175 0.000 1.079 3 I CA -0.377 60.660 61.300 -0.438 0.000 1.387 3 I CB 0.631 38.286 38.000 -0.575 0.000 1.404 3 I HN 0.412 nan 8.210 nan 0.000 0.522 4 K N 6.716 127.067 120.400 -0.080 0.000 2.248 4 K HA 0.477 4.797 4.320 0.000 0.000 0.281 4 K C -0.651 175.945 176.600 -0.006 0.000 1.054 4 K CA -0.497 55.773 56.287 -0.028 0.000 0.903 4 K CB 1.594 34.094 32.500 0.002 0.000 1.077 4 K HN 0.271 nan 8.250 nan 0.000 0.474 5 V N 2.754 122.659 119.914 -0.014 0.000 2.555 5 V HA 0.351 4.471 4.120 0.000 0.000 0.302 5 V C -0.078 176.014 176.094 -0.005 0.000 1.038 5 V CA -0.885 61.413 62.300 -0.004 0.000 0.887 5 V CB 1.913 33.732 31.823 -0.006 0.000 0.991 5 V HN 0.790 nan 8.190 nan 0.000 0.434 6 C N 5.176 124.473 119.300 -0.005 0.000 2.435 6 C HA 0.732 5.192 4.460 0.000 0.000 0.333 6 C C -0.110 174.863 174.990 -0.028 0.000 1.202 6 C CA -0.599 58.407 59.018 -0.019 0.000 1.830 6 C CB 0.874 28.602 27.740 -0.019 0.000 2.326 6 C HN 0.739 nan 8.230 nan 0.000 0.507 7 I N 2.485 123.029 120.570 -0.044 0.000 2.465 7 I HA 0.634 4.804 4.170 0.000 0.000 0.291 7 I C 0.001 176.073 176.117 -0.075 0.000 1.014 7 I CA -0.147 61.125 61.300 -0.046 0.000 1.093 7 I CB 1.488 39.472 38.000 -0.026 0.000 1.267 7 I HN 0.722 nan 8.210 nan 0.000 0.431 8 A N 4.956 127.740 122.820 -0.059 0.000 2.357 8 A HA 0.756 5.076 4.320 0.000 0.000 0.295 8 A C -1.291 176.281 177.584 -0.020 0.000 1.121 8 A CA -0.346 51.655 52.037 -0.060 0.000 0.742 8 A CB 1.134 20.103 19.000 -0.052 0.000 1.181 8 A HN 0.712 nan 8.150 nan 0.000 0.454 9 D N 1.688 122.103 120.400 0.025 0.000 2.769 9 D HA 0.119 4.759 4.640 0.000 0.000 0.219 9 D C -0.821 175.583 176.300 0.174 0.000 1.245 9 D CA -0.158 53.888 54.000 0.076 0.000 0.801 9 D CB 1.812 42.658 40.800 0.075 0.000 1.598 9 D HN 0.499 nan 8.370 nan 0.000 0.485 10 D N 1.112 121.596 120.400 0.139 0.000 2.340 10 D HA -0.074 4.566 4.640 0.000 0.000 0.220 10 D C 0.294 176.656 176.300 0.104 0.000 1.039 10 D CA -0.111 53.985 54.000 0.159 0.000 0.866 10 D CB -0.039 40.811 40.800 0.084 0.000 0.913 10 D HN 0.115 nan 8.370 nan 0.000 0.523 11 N N 1.404 120.169 118.700 0.109 0.000 2.439 11 N HA 0.075 4.815 4.740 0.000 0.000 0.243 11 N C 0.704 176.268 175.510 0.090 0.000 1.088 11 N CA -0.194 52.897 53.050 0.069 0.000 0.940 11 N CB 0.574 39.104 38.487 0.073 0.000 1.180 11 N HN 0.006 nan 8.380 nan 0.000 0.505 12 R N 1.817 122.309 120.500 -0.014 0.000 2.096 12 R HA -0.074 4.266 4.340 0.000 0.000 0.235 12 R C 0.983 177.317 176.300 0.056 0.000 1.127 12 R CA 1.090 57.169 56.100 -0.036 0.000 0.968 12 R CB 0.204 30.337 30.300 -0.279 0.000 0.861 12 R HN 0.476 nan 8.270 nan 0.000 0.440 13 E N 0.767 120.986 120.200 0.032 0.000 2.077 13 E HA -0.173 4.177 4.350 0.000 0.000 0.193 13 E C 1.821 178.464 176.600 0.073 0.000 0.989 13 E CA 0.831 57.257 56.400 0.043 0.000 0.800 13 E CB -0.331 29.383 29.700 0.023 0.000 0.746 13 E HN 0.138 nan 8.360 nan 0.000 0.452 14 L N 0.187 121.464 121.223 0.089 0.000 2.056 14 L HA -0.106 4.234 4.340 0.000 0.000 0.207 14 L C 2.131 179.088 176.870 0.145 0.000 1.078 14 L CA 1.226 56.137 54.840 0.118 0.000 0.749 14 L CB -0.486 41.656 42.059 0.138 0.000 0.901 14 L HN -0.050 nan 8.230 nan 0.000 0.433 15 V N -0.859 119.152 119.914 0.162 0.000 2.332 15 V HA -0.312 3.808 4.120 0.000 0.000 0.248 15 V C 2.798 178.977 176.094 0.141 0.000 1.055 15 V CA 1.945 64.344 62.300 0.164 0.000 1.038 15 V CB -0.929 31.044 31.823 0.250 0.000 0.651 15 V HN 0.668 nan 8.190 nan 0.000 0.450 16 S N -0.574 115.209 115.700 0.138 0.000 2.368 16 S HA -0.147 4.323 4.470 0.000 0.000 0.225 16 S C 1.945 176.606 174.600 0.101 0.000 1.030 16 S CA 1.652 59.917 58.200 0.108 0.000 0.999 16 S CB -0.317 62.937 63.200 0.090 0.000 0.844 16 S HN 0.509 nan 8.310 nan 0.000 0.459 17 L N 0.767 122.052 121.223 0.103 0.000 2.046 17 L HA -0.083 4.257 4.340 0.000 0.000 0.208 17 L C 2.492 179.456 176.870 0.156 0.000 1.077 17 L CA 1.106 56.011 54.840 0.109 0.000 0.747 17 L CB -0.543 41.564 42.059 0.080 0.000 0.896 17 L HN 0.349 nan 8.230 nan 0.000 0.432 18 L N -0.486 120.838 121.223 0.169 0.000 2.017 18 L HA -0.247 4.093 4.340 0.000 0.000 0.208 18 L C 2.429 179.400 176.870 0.169 0.000 1.073 18 L CA 1.282 56.238 54.840 0.194 0.000 0.745 18 L CB -0.587 41.567 42.059 0.158 0.000 0.894 18 L HN 0.317 nan 8.230 nan 0.000 0.432 19 D N 0.144 120.616 120.400 0.119 0.000 2.104 19 D HA -0.265 4.375 4.640 0.000 0.000 0.194 19 D C 2.032 178.380 176.300 0.081 0.000 0.994 19 D CA 1.607 55.657 54.000 0.083 0.000 0.830 19 D CB 0.100 40.940 40.800 0.066 0.000 0.959 19 D HN 0.371 nan 8.370 nan 0.000 0.452 20 E N -1.310 118.947 120.200 0.094 0.000 2.038 20 E HA -0.255 4.095 4.350 0.000 0.000 0.195 20 E C 2.307 178.960 176.600 0.089 0.000 1.000 20 E CA 0.961 57.409 56.400 0.079 0.000 0.803 20 E CB -0.451 29.299 29.700 0.083 0.000 0.750 20 E HN 0.411 nan 8.360 nan 0.000 0.448 21 Y N 0.983 121.308 120.300 0.042 0.000 2.114 21 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 21 Y C 2.086 178.007 175.900 0.034 0.000 1.143 21 Y CA 2.052 60.178 58.100 0.044 0.000 1.135 21 Y CB -0.215 38.286 38.460 0.068 0.000 0.980 21 Y HN 0.047 nan 8.280 nan 0.000 0.499 22 I N -0.675 119.972 120.570 0.129 0.000 2.208 22 I HA -0.352 3.818 4.170 0.000 0.000 0.245 22 I C 2.436 178.501 176.117 -0.087 0.000 1.097 22 I CA 1.671 62.984 61.300 0.022 0.000 1.363 22 I CB -0.583 37.470 38.000 0.088 0.000 1.051 22 I HN 0.127 nan 8.210 nan 0.000 0.413 23 S N 0.396 116.066 115.700 -0.049 0.000 2.419 23 S HA -0.172 4.298 4.470 0.000 0.000 0.235 23 S C 2.064 176.605 174.600 -0.098 0.000 1.019 23 S CA 1.653 59.819 58.200 -0.057 0.000 0.982 23 S CB -0.364 62.822 63.200 -0.023 0.000 0.789 23 S HN 0.651 nan 8.310 nan 0.000 0.490 24 S N 0.485 116.090 115.700 -0.158 0.000 2.522 24 S HA 0.082 4.552 4.470 0.000 0.000 0.227 24 S C 0.590 175.063 174.600 -0.212 0.000 0.986 24 S CA -0.005 58.089 58.200 -0.177 0.000 0.929 24 S CB -0.106 62.972 63.200 -0.202 0.000 0.769 24 S HN 0.253 nan 8.310 nan 0.000 0.529 25 Q N 2.168 121.819 119.800 -0.248 0.000 2.288 25 Q HA 0.289 4.629 4.340 0.000 0.000 0.254 25 Q C -1.752 174.176 176.000 -0.121 0.000 0.932 25 Q CA -2.190 53.493 55.803 -0.199 0.000 0.902 25 Q CB 0.925 29.540 28.738 -0.205 0.000 1.203 25 Q HN 0.232 nan 8.270 nan 0.000 0.415 26 P HA -0.098 nan 4.420 nan 0.000 0.225 26 P C 0.168 177.428 177.300 -0.067 0.000 1.156 26 P CA 0.966 64.025 63.100 -0.068 0.000 0.787 26 P CB 0.402 32.071 31.700 -0.051 0.000 0.802 27 D N -1.629 118.725 120.400 -0.077 0.000 2.368 27 D HA 0.140 4.780 4.640 0.000 0.000 0.218 27 D C 0.562 176.786 176.300 -0.126 0.000 1.112 27 D CA 0.065 54.010 54.000 -0.091 0.000 0.834 27 D CB -0.221 40.528 40.800 -0.085 0.000 0.953 27 D HN 0.186 nan 8.370 nan 0.000 0.505 28 M N 0.274 119.808 119.600 -0.109 0.000 2.631 28 M HA 0.403 4.883 4.480 0.000 0.000 0.288 28 M C -1.207 175.044 176.300 -0.082 0.000 1.260 28 M CA -0.729 54.504 55.300 -0.111 0.000 0.842 28 M CB 3.463 36.008 32.600 -0.093 0.000 1.743 28 M HN -0.038 nan 8.290 nan 0.000 0.461 29 E N 0.343 120.502 120.200 -0.068 0.000 2.372 29 E HA 0.564 4.914 4.350 0.000 0.000 0.279 29 E C -1.814 174.766 176.600 -0.032 0.000 0.946 29 E CA -0.974 55.398 56.400 -0.046 0.000 0.769 29 E CB 2.079 31.754 29.700 -0.041 0.000 1.230 29 E HN 0.385 nan 8.360 nan 0.000 0.442 30 V N 4.036 123.938 119.914 -0.020 0.000 2.408 30 V HA 0.149 4.269 4.120 0.000 0.000 0.267 30 V C 1.046 177.132 176.094 -0.014 0.000 1.047 30 V CA -0.233 62.060 62.300 -0.012 0.000 0.937 30 V CB 0.486 32.309 31.823 -0.001 0.000 0.999 30 V HN 0.771 nan 8.190 nan 0.000 0.472 31 I N 1.748 122.309 120.570 -0.015 0.000 4.018 31 I HA 0.704 4.874 4.170 0.000 0.000 0.337 31 I C 0.684 176.790 176.117 -0.019 0.000 1.327 31 I CA 0.109 61.401 61.300 -0.015 0.000 1.100 31 I CB 0.610 38.604 38.000 -0.011 0.000 1.025 31 I HN 0.615 nan 8.210 nan 0.000 0.396 32 G N 1.039 109.823 108.800 -0.026 0.000 2.616 32 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 32 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 32 G C -1.063 173.796 174.900 -0.068 0.000 1.489 32 G CA -0.015 45.059 45.100 -0.042 0.000 0.836 32 G HN 0.209 nan 8.290 nan 0.000 0.527 33 T N -1.918 112.567 114.554 -0.115 0.000 2.906 33 T HA 0.946 5.296 4.350 0.000 0.000 0.295 33 T C -0.313 174.196 174.700 -0.317 0.000 1.061 33 T CA -0.170 61.810 62.100 -0.201 0.000 1.000 33 T CB 2.123 70.855 68.868 -0.227 0.000 1.103 33 T HN 2.179 nan 8.240 nan 0.000 0.486 34 A N 1.020 123.604 122.820 -0.394 0.000 2.549 34 A HA 0.706 5.026 4.320 0.000 0.000 0.297 34 A C -1.108 176.211 177.584 -0.441 0.000 1.061 34 A CA -0.881 50.925 52.037 -0.385 0.000 0.690 34 A CB 1.037 19.942 19.000 -0.159 0.000 1.287 34 A HN 0.869 nan 8.150 nan 0.000 0.402 35 Y N 0.632 120.945 120.300 0.022 0.000 2.481 35 Y HA 0.215 4.765 4.550 0.000 0.000 0.247 35 Y C 0.651 176.568 175.900 0.029 0.000 1.151 35 Y CA -0.013 58.101 58.100 0.024 0.000 1.238 35 Y CB 0.304 38.780 38.460 0.027 0.000 1.179 35 Y HN 0.853 nan 8.280 nan 0.000 0.524 36 N N -2.671 116.105 118.700 0.126 0.000 2.825 36 N HA 0.364 5.104 4.740 0.000 0.000 0.253 36 N C 0.876 176.424 175.510 0.063 0.000 1.426 36 N CA -0.319 52.795 53.050 0.107 0.000 0.851 36 N CB 0.523 39.110 38.487 0.167 0.000 1.470 36 N HN -0.091 nan 8.380 nan 0.000 0.517 37 G N -0.757 108.078 108.800 0.058 0.000 2.408 37 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 37 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 37 G C 0.908 175.828 174.900 0.033 0.000 1.150 37 G CA 0.647 45.767 45.100 0.034 0.000 0.776 37 G HN 0.501 nan 8.290 nan 0.000 0.542 38 Q N 0.524 120.356 119.800 0.054 0.000 2.084 38 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 38 Q C 2.210 178.217 176.000 0.012 0.000 0.978 38 Q CA 1.316 57.136 55.803 0.028 0.000 0.844 38 Q CB -0.326 28.423 28.738 0.018 0.000 0.898 38 Q HN 0.361 nan 8.270 nan 0.000 0.426 39 D N -0.556 119.855 120.400 0.018 0.000 2.178 39 D HA -0.115 4.525 4.640 0.000 0.000 0.202 39 D C 1.948 178.237 176.300 -0.018 0.000 0.974 39 D CA 0.550 54.550 54.000 0.000 0.000 0.841 39 D CB -0.390 40.415 40.800 0.010 0.000 0.953 39 D HN 0.234 nan 8.370 nan 0.000 0.478 40 C N 0.181 119.471 119.300 -0.016 0.000 2.432 40 C HA -0.053 4.407 4.460 0.000 0.000 0.277 40 C C 2.721 177.701 174.990 -0.017 0.000 1.249 40 C CA 0.376 59.378 59.018 -0.026 0.000 1.725 40 C CB -1.181 26.546 27.740 -0.022 0.000 2.028 40 C HN 0.291 nan 8.230 nan 0.000 0.477 41 L N 0.546 121.764 121.223 -0.007 0.000 2.083 41 L HA -0.160 4.180 4.340 0.000 0.000 0.209 41 L C 2.734 179.601 176.870 -0.005 0.000 1.083 41 L CA 1.941 56.779 54.840 -0.004 0.000 0.752 41 L CB -0.839 41.220 42.059 -0.000 0.000 0.899 41 L HN 0.421 nan 8.230 nan 0.000 0.433 42 Q N 0.417 120.213 119.800 -0.007 0.000 2.084 42 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 42 Q C 2.258 178.252 176.000 -0.010 0.000 0.978 42 Q CA 1.897 57.695 55.803 -0.008 0.000 0.844 42 Q CB -0.267 28.465 28.738 -0.010 0.000 0.898 42 Q HN 0.420 nan 8.270 nan 0.000 0.426 43 M N -0.658 118.932 119.600 -0.017 0.000 2.149 43 M HA -0.146 4.334 4.480 0.000 0.000 0.261 43 M C 1.322 177.617 176.300 -0.009 0.000 1.064 43 M CA 1.466 56.754 55.300 -0.020 0.000 1.102 43 M CB 0.001 32.579 32.600 -0.037 0.000 1.369 43 M HN 0.363 nan 8.290 nan 0.000 0.408 44 L N -0.346 120.875 121.223 -0.004 0.000 2.376 44 L HA -0.092 4.248 4.340 0.000 0.000 0.219 44 L C 2.120 178.998 176.870 0.013 0.000 1.133 44 L CA 0.695 55.539 54.840 0.008 0.000 0.816 44 L CB -0.596 41.467 42.059 0.007 0.000 0.933 44 L HN 0.371 nan 8.230 nan 0.000 0.449 45 E N 0.314 120.518 120.200 0.007 0.000 2.158 45 E HA -0.170 4.180 4.350 0.000 0.000 0.191 45 E C 1.683 178.288 176.600 0.007 0.000 0.982 45 E CA 0.986 57.390 56.400 0.008 0.000 0.823 45 E CB 0.189 29.891 29.700 0.003 0.000 0.766 45 E HN 0.591 nan 8.360 nan 0.000 0.468 46 E N -0.013 120.188 120.200 0.003 0.000 2.276 46 E HA 0.040 4.390 4.350 0.000 0.000 0.193 46 E C 0.346 176.947 176.600 0.001 0.000 0.983 46 E CA 0.457 56.857 56.400 0.000 0.000 0.861 46 E CB 0.482 30.179 29.700 -0.004 0.000 0.817 46 E HN -0.113 nan 8.360 nan 0.000 0.485 47 K N 0.647 121.050 120.400 0.005 0.000 2.238 47 K HA 0.422 4.742 4.320 0.000 0.000 0.239 47 K C -0.117 176.499 176.600 0.026 0.000 0.987 47 K CA -0.640 55.651 56.287 0.007 0.000 0.857 47 K CB 1.570 34.071 32.500 0.001 0.000 1.154 47 K HN -0.131 nan 8.250 nan 0.000 0.439 48 R N 2.093 122.609 120.500 0.026 0.000 2.651 48 R HA 0.247 4.587 4.340 0.000 0.000 0.282 48 R C -2.305 174.049 176.300 0.090 0.000 1.565 48 R CA -1.479 54.658 56.100 0.062 0.000 1.661 48 R CB 1.028 31.313 30.300 -0.024 0.000 1.189 48 R HN 0.451 nan 8.270 nan 0.000 0.621 49 P HA 0.104 nan 4.420 nan 0.000 0.274 49 P C -0.079 177.338 177.300 0.196 0.000 1.231 49 P CA -0.192 62.969 63.100 0.101 0.000 0.790 49 P CB 1.340 33.074 31.700 0.056 0.000 0.951 50 D N 0.403 120.915 120.400 0.187 0.000 2.162 50 D HA 0.032 4.672 4.640 0.000 0.000 0.203 50 D C 0.635 177.026 176.300 0.151 0.000 0.967 50 D CA 1.441 55.589 54.000 0.247 0.000 0.840 50 D CB 0.296 41.281 40.800 0.308 0.000 0.972 50 D HN 0.250 nan 8.370 nan 0.000 0.482 51 I N 1.082 121.711 120.570 0.098 0.000 2.582 51 I HA 0.266 4.436 4.170 0.000 0.000 0.292 51 I C -0.702 175.431 176.117 0.027 0.000 1.066 51 I CA -0.905 60.431 61.300 0.059 0.000 1.053 51 I CB 2.414 40.445 38.000 0.052 0.000 1.241 51 I HN -0.179 nan 8.210 nan 0.000 0.421 52 L N 7.015 128.243 121.223 0.009 0.000 2.333 52 L HA 0.566 4.906 4.340 0.000 0.000 0.280 52 L C -1.256 175.597 176.870 -0.029 0.000 1.004 52 L CA -0.236 54.598 54.840 -0.011 0.000 0.820 52 L CB 1.454 43.504 42.059 -0.015 0.000 1.247 52 L HN 0.397 nan 8.230 nan 0.000 0.416 53 L N 5.960 127.158 121.223 -0.042 0.000 2.264 53 L HA 0.508 4.848 4.340 0.000 0.000 0.289 53 L C -0.444 176.377 176.870 -0.081 0.000 1.044 53 L CA -0.417 54.379 54.840 -0.074 0.000 0.807 53 L CB 1.365 43.377 42.059 -0.078 0.000 1.192 53 L HN 0.572 nan 8.230 nan 0.000 0.425 57 I N 4.132 124.673 120.570 -0.049 0.000 2.460 57 I HA 0.152 4.322 4.170 0.000 0.000 0.297 57 I C -0.418 175.673 176.117 -0.044 0.000 1.139 57 I CA 1.098 62.353 61.300 -0.075 0.000 1.340 57 I CB -0.124 37.823 38.000 -0.087 0.000 1.444 57 I HN 0.200 nan 8.210 nan 0.000 0.557 58 M N 7.596 127.169 119.600 -0.045 0.000 2.569 58 M HA 0.479 4.959 4.480 0.000 0.000 0.279 58 M C -2.637 173.630 176.300 -0.055 0.000 1.253 58 M CA -1.640 53.645 55.300 -0.025 0.000 0.867 58 M CB 2.800 35.402 32.600 0.003 0.000 1.727 58 M HN 0.104 nan 8.290 nan 0.000 0.467 59 P HA 0.247 nan 4.420 nan 0.000 0.276 59 P C -1.122 176.100 177.300 -0.130 0.000 1.261 59 P CA 0.087 63.066 63.100 -0.202 0.000 0.800 59 P CB 0.077 31.604 31.700 -0.289 0.000 1.066 60 H N -0.936 118.134 119.070 0.001 0.000 2.604 60 H HA -0.126 4.430 4.556 -0.000 0.000 0.324 60 H C -0.444 174.883 175.328 -0.001 0.000 1.068 60 H CA -0.154 55.895 56.048 0.002 0.000 1.091 60 H CB -1.613 28.155 29.762 0.009 0.000 1.611 60 H HN 0.220 nan 8.280 nan 0.000 0.387 61 L N 0.725 121.990 121.223 0.070 0.000 1.997 61 L HA -0.149 4.191 4.340 0.000 0.000 0.543 61 L C 0.050 176.925 176.870 0.010 0.000 1.001 61 L CA 1.101 55.962 54.840 0.035 0.000 1.210 61 L CB -0.300 41.785 42.059 0.042 0.000 1.886 61 L HN 0.767 nan 8.230 nan 0.000 0.996 62 D N 1.931 122.324 120.400 -0.011 0.000 2.423 62 D HA 0.579 5.219 4.640 0.000 0.000 0.255 62 D C 1.287 177.575 176.300 -0.020 0.000 1.174 62 D CA 0.150 54.134 54.000 -0.026 0.000 1.008 62 D CB 0.610 41.380 40.800 -0.050 0.000 1.101 62 D HN 0.529 nan 8.370 nan 0.000 0.516 63 G N -0.607 108.177 108.800 -0.027 0.000 2.450 63 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 63 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 63 G C 1.568 176.458 174.900 -0.017 0.000 1.130 63 G CA 0.603 45.685 45.100 -0.029 0.000 0.760 63 G HN 0.462 nan 8.290 nan 0.000 0.557 64 L N 0.334 121.553 121.223 -0.007 0.000 2.109 64 L HA 0.062 4.402 4.340 0.000 0.000 0.207 64 L C 3.336 180.208 176.870 0.003 0.000 1.086 64 L CA 0.786 55.631 54.840 0.008 0.000 0.760 64 L CB -0.364 41.708 42.059 0.021 0.000 0.910 64 L HN 0.285 nan 8.230 nan 0.000 0.437 65 A N -0.116 122.703 122.820 -0.002 0.000 1.930 65 A HA -0.119 4.201 4.320 0.000 0.000 0.217 65 A C 2.359 179.943 177.584 0.001 0.000 1.175 65 A CA 1.452 53.489 52.037 0.001 0.000 0.627 65 A CB -0.698 18.303 19.000 0.001 0.000 0.815 65 A HN 0.162 nan 8.150 nan 0.000 0.443 66 V N 0.091 120.004 119.914 -0.002 0.000 2.255 66 V HA -0.285 3.835 4.120 0.000 0.000 0.247 66 V C 2.539 178.629 176.094 -0.006 0.000 1.051 66 V CA 2.012 64.309 62.300 -0.004 0.000 1.018 66 V CB -0.785 31.033 31.823 -0.010 0.000 0.641 66 V HN 0.598 nan 8.190 nan 0.000 0.445 67 L N -0.245 120.974 121.223 -0.006 0.000 1.997 67 L HA -0.309 4.031 4.340 0.000 0.000 0.216 67 L C 2.681 179.550 176.870 -0.001 0.000 1.074 67 L CA 2.471 57.309 54.840 -0.004 0.000 0.763 67 L CB -0.461 41.601 42.059 0.004 0.000 0.890 67 L HN 0.486 nan 8.230 nan 0.000 0.434 68 E N -0.476 119.725 120.200 0.003 0.000 2.085 68 E HA -0.243 4.107 4.350 0.000 0.000 0.194 68 E C 2.333 178.934 176.600 0.001 0.000 0.994 68 E CA 1.089 57.491 56.400 0.003 0.000 0.801 68 E CB 0.119 29.821 29.700 0.005 0.000 0.743 68 E HN 0.250 nan 8.360 nan 0.000 0.453 69 R N 0.185 120.685 120.500 0.000 0.000 2.092 69 R HA -0.080 4.260 4.340 0.000 0.000 0.231 69 R C 2.437 178.735 176.300 -0.002 0.000 1.119 69 R CA 1.012 57.112 56.100 -0.000 0.000 0.970 69 R CB -0.530 29.770 30.300 0.001 0.000 0.864 69 R HN 0.397 nan 8.270 nan 0.000 0.440 70 I N 0.352 120.919 120.570 -0.005 0.000 2.252 70 I HA -0.252 3.918 4.170 0.000 0.000 0.245 70 I C 2.840 178.951 176.117 -0.011 0.000 1.102 70 I CA 1.083 62.378 61.300 -0.009 0.000 1.385 70 I CB -0.299 37.693 38.000 -0.013 0.000 1.064 70 I HN 0.124 nan 8.210 nan 0.000 0.414 71 R N 1.343 121.838 120.500 -0.009 0.000 2.120 71 R HA -0.151 4.189 4.340 0.000 0.000 0.234 71 R C 2.161 178.457 176.300 -0.007 0.000 1.123 71 R CA 1.513 57.608 56.100 -0.009 0.000 0.975 71 R CB -0.164 30.133 30.300 -0.005 0.000 0.866 71 R HN 0.350 nan 8.270 nan 0.000 0.446 72 A N 0.117 122.934 122.820 -0.004 0.000 2.168 72 A HA 0.153 4.473 4.320 0.000 0.000 0.215 72 A C 0.952 178.535 177.584 -0.002 0.000 1.152 72 A CA 0.891 52.927 52.037 -0.002 0.000 0.716 72 A CB -0.159 18.841 19.000 -0.000 0.000 0.794 72 A HN 0.483 nan 8.150 nan 0.000 0.465 77 Q N 5.636 125.287 119.800 -0.248 0.000 2.230 77 Q HA 0.449 4.789 4.340 0.000 0.000 0.253 77 Q C -2.206 173.616 176.000 -0.297 0.000 0.919 77 Q CA -1.978 53.719 55.803 -0.175 0.000 0.908 77 Q CB 1.894 30.574 28.738 -0.097 0.000 1.245 77 Q HN 0.417 nan 8.270 nan 0.000 0.437 78 P HA -0.013 nan 4.420 nan 0.000 0.272 78 P C -0.950 176.308 177.300 -0.070 0.000 1.240 78 P CA -0.259 62.794 63.100 -0.078 0.000 0.791 78 P CB 0.605 32.309 31.700 0.005 0.000 0.978 79 N N -0.763 117.921 118.700 -0.027 0.000 2.514 79 N HA 0.288 5.027 4.740 0.000 0.000 0.277 79 N C -0.719 174.794 175.510 0.005 0.000 1.126 79 N CA -0.659 52.386 53.050 -0.008 0.000 0.978 79 N CB 0.703 39.200 38.487 0.017 0.000 1.106 79 N HN 0.111 nan 8.380 nan 0.000 0.461 80 V N 3.811 123.726 119.914 0.002 0.000 2.398 80 V HA 0.370 4.490 4.120 0.000 0.000 0.286 80 V C 0.064 176.159 176.094 0.002 0.000 1.026 80 V CA -0.575 61.721 62.300 -0.006 0.000 0.868 80 V CB 1.115 32.927 31.823 -0.018 0.000 0.982 80 V HN 0.557 nan 8.190 nan 0.000 0.443 81 I N 5.732 126.291 120.570 -0.017 0.000 2.355 81 I HA 0.352 4.522 4.170 0.000 0.000 0.288 81 I C -0.089 175.951 176.117 -0.129 0.000 0.999 81 I CA -0.470 60.816 61.300 -0.023 0.000 1.163 81 I CB 1.529 39.531 38.000 0.002 0.000 1.316 81 I HN 0.410 nan 8.210 nan 0.000 0.454 82 M N 6.995 126.456 119.600 -0.231 0.000 2.228 82 M HA 0.217 4.697 4.480 0.000 0.000 0.351 82 M C -0.581 175.433 176.300 -0.476 0.000 1.233 82 M CA -0.331 54.698 55.300 -0.452 0.000 1.129 82 M CB 0.535 32.604 32.600 -0.885 0.000 1.604 82 M HN 0.331 nan 8.290 nan 0.000 0.457 83 L N 3.515 124.508 121.223 -0.383 0.000 2.492 83 L HA 0.545 4.885 4.340 0.000 0.000 0.258 83 L C -0.665 176.073 176.870 -0.220 0.000 1.028 83 L CA 0.315 54.961 54.840 -0.322 0.000 0.900 83 L CB 1.328 43.187 42.059 -0.333 0.000 1.191 83 L HN 0.877 nan 8.230 nan 0.000 0.459 84 T N 1.607 116.050 114.554 -0.184 0.000 2.868 84 T HA 0.667 5.017 4.350 0.000 0.000 0.306 84 T C 0.707 175.458 174.700 0.085 0.000 1.224 84 T CA 0.203 62.276 62.100 -0.046 0.000 1.012 84 T CB 1.709 70.516 68.868 -0.102 0.000 1.221 84 T HN 0.491 nan 8.240 nan 0.000 0.499 85 A N 2.071 124.975 122.820 0.139 0.000 2.123 85 A HA 0.294 4.614 4.320 0.000 0.000 0.214 85 A C 0.669 178.367 177.584 0.191 0.000 1.152 85 A CA 0.336 52.469 52.037 0.159 0.000 0.728 85 A CB -0.450 18.644 19.000 0.156 0.000 0.814 85 A HN 0.654 nan 8.150 nan 0.000 0.464 86 F N 1.284 121.296 119.950 0.103 0.000 2.509 86 F HA 0.461 4.988 4.527 -0.000 0.000 0.344 86 F C 1.159 177.076 175.800 0.195 0.000 1.197 86 F CA -0.672 57.397 58.000 0.115 0.000 1.294 86 F CB 0.219 39.269 39.000 0.083 0.000 1.643 86 F HN 0.061 nan 8.300 nan 0.000 0.596 87 G N 3.595 112.408 108.800 0.022 0.000 3.741 87 G HA2 0.011 3.971 3.960 0.000 0.000 0.263 87 G HA3 0.011 3.971 3.960 0.000 0.000 0.263 87 G C 0.045 174.825 174.900 -0.200 0.000 1.175 87 G CA -0.320 44.783 45.100 0.004 0.000 1.642 87 G HN 0.379 nan 8.290 nan 0.000 0.644 88 Q N 0.479 120.148 119.800 -0.219 0.000 2.352 88 Q HA 0.060 4.400 4.340 0.000 0.000 0.260 88 Q C 0.971 176.897 176.000 -0.123 0.000 0.976 88 Q CA -0.294 55.377 55.803 -0.219 0.000 0.881 88 Q CB 0.861 29.498 28.738 -0.168 0.000 1.235 88 Q HN 0.345 nan 8.270 nan 0.000 0.419 89 E N 2.592 122.724 120.200 -0.114 0.000 2.070 89 E HA -0.215 4.135 4.350 0.000 0.000 0.197 89 E C 1.037 177.593 176.600 -0.075 0.000 1.004 89 E CA 1.590 57.928 56.400 -0.103 0.000 0.805 89 E CB 0.242 29.897 29.700 -0.076 0.000 0.744 89 E HN 0.618 nan 8.360 nan 0.000 0.451 90 D N -0.077 120.308 120.400 -0.024 0.000 2.234 90 D HA -0.068 4.572 4.640 0.000 0.000 0.205 90 D C 2.079 178.389 176.300 0.017 0.000 0.962 90 D CA 0.410 54.409 54.000 -0.001 0.000 0.855 90 D CB 0.126 40.941 40.800 0.025 0.000 0.951 90 D HN 0.049 nan 8.370 nan 0.000 0.500 91 V N 1.751 121.695 119.914 0.049 0.000 2.379 91 V HA -0.198 3.922 4.120 0.000 0.000 0.245 91 V C 2.865 178.988 176.094 0.050 0.000 1.044 91 V CA 2.094 64.462 62.300 0.114 0.000 1.036 91 V CB -0.785 31.197 31.823 0.264 0.000 0.664 91 V HN 0.340 nan 8.190 nan 0.000 0.453 92 T N -1.153 113.300 114.554 -0.168 0.000 2.746 92 T HA -0.303 4.047 4.350 0.000 0.000 0.267 92 T C 1.883 176.479 174.700 -0.172 0.000 1.039 92 T CA 1.849 63.695 62.100 -0.424 0.000 1.142 92 T CB -0.326 68.172 68.868 -0.617 0.000 0.866 92 T HN 0.406 nan 8.240 nan 0.000 0.444 93 K N 1.030 121.362 120.400 -0.113 0.000 2.057 93 K HA -0.110 4.210 4.320 0.000 0.000 0.207 93 K C 2.459 179.049 176.600 -0.016 0.000 1.049 93 K CA 1.393 57.644 56.287 -0.061 0.000 0.931 93 K CB -0.132 32.339 32.500 -0.048 0.000 0.714 93 K HN 0.214 nan 8.250 nan 0.000 0.440 94 K N 0.638 121.044 120.400 0.010 0.000 2.097 94 K HA -0.011 4.309 4.320 0.000 0.000 0.205 94 K C 1.678 178.309 176.600 0.052 0.000 1.050 94 K CA 1.504 57.810 56.287 0.032 0.000 0.938 94 K CB -0.438 32.090 32.500 0.047 0.000 0.718 94 K HN 0.229 nan 8.250 nan 0.000 0.442 95 A N 0.134 123.010 122.820 0.094 0.000 1.877 95 A HA -0.118 4.202 4.320 0.000 0.000 0.216 95 A C 2.372 180.005 177.584 0.082 0.000 1.186 95 A CA 1.840 53.955 52.037 0.131 0.000 0.620 95 A CB -0.987 18.197 19.000 0.307 0.000 0.822 95 A HN 0.176 nan 8.150 nan 0.000 0.443 96 V N 0.158 120.102 119.914 0.051 0.000 2.427 96 V HA -0.218 3.902 4.120 0.000 0.000 0.248 96 V C 2.365 178.470 176.094 0.019 0.000 1.051 96 V CA 2.614 64.930 62.300 0.027 0.000 1.048 96 V CB -0.382 31.440 31.823 -0.002 0.000 0.666 96 V HN 0.773 nan 8.190 nan 0.000 0.456 97 E N -0.296 119.913 120.200 0.014 0.000 2.118 97 E HA -0.213 4.137 4.350 0.000 0.000 0.195 97 E C 1.944 178.552 176.600 0.013 0.000 0.992 97 E CA 1.539 57.945 56.400 0.010 0.000 0.804 97 E CB -0.166 29.539 29.700 0.008 0.000 0.741 97 E HN 0.659 nan 8.360 nan 0.000 0.458 98 L N -0.679 120.556 121.223 0.020 0.000 2.599 98 L HA 0.122 4.462 4.340 0.000 0.000 0.230 98 L C 1.390 178.269 176.870 0.015 0.000 1.141 98 L CA 0.550 55.401 54.840 0.017 0.000 0.877 98 L CB 0.230 42.303 42.059 0.022 0.000 1.009 98 L HN 0.443 nan 8.230 nan 0.000 0.447 99 G N -0.389 108.421 108.800 0.018 0.000 2.163 99 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 99 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 99 G C 0.379 175.292 174.900 0.021 0.000 0.991 99 G CA -0.158 44.950 45.100 0.014 0.000 0.653 99 G HN 0.440 nan 8.290 nan 0.000 0.518 100 A N 0.357 123.198 122.820 0.036 0.000 2.498 100 A HA 0.697 5.017 4.320 0.000 0.000 0.239 100 A C 1.544 179.164 177.584 0.061 0.000 1.068 100 A CA 1.270 53.333 52.037 0.044 0.000 0.766 100 A CB 0.462 19.501 19.000 0.066 0.000 1.003 100 A HN 0.894 nan 8.150 nan 0.000 0.497 101 S N -0.003 115.738 115.700 0.070 0.000 2.406 101 S HA 0.153 4.623 4.470 0.000 0.000 0.224 101 S C 0.057 174.779 174.600 0.204 0.000 1.030 101 S CA 1.140 59.402 58.200 0.103 0.000 0.958 101 S CB -0.190 63.060 63.200 0.083 0.000 0.811 101 S HN 0.734 nan 8.310 nan 0.000 0.489 102 Y N -1.224 119.080 120.300 0.007 0.000 2.725 102 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 102 Y C -2.249 173.679 175.900 0.047 0.000 1.242 102 Y CA -1.891 56.209 58.100 0.000 0.000 1.059 102 Y CB 1.375 39.786 38.460 -0.082 0.000 1.306 102 Y HN 0.001 nan 8.280 nan 0.000 0.454 103 F N 4.035 123.681 119.950 -0.507 0.000 2.730 103 F HA 0.645 5.172 4.527 -0.000 0.000 0.335 103 F C -1.910 173.695 175.800 -0.324 0.000 1.212 103 F CA -0.964 56.847 58.000 -0.316 0.000 1.016 103 F CB 0.789 39.608 39.000 -0.302 0.000 1.290 103 F HN 0.285 nan 8.300 nan 0.000 0.495 104 I N 6.608 127.163 120.570 -0.025 0.000 2.433 104 I HA 0.385 4.555 4.170 0.000 0.000 0.292 104 I C -0.625 175.530 176.117 0.062 0.000 1.001 104 I CA -0.815 60.511 61.300 0.045 0.000 1.119 104 I CB 1.826 39.821 38.000 -0.009 0.000 1.289 104 I HN 0.412 nan 8.210 nan 0.000 0.438 105 L N 5.703 127.018 121.223 0.154 0.000 2.399 105 L HA 0.379 4.719 4.340 0.000 0.000 0.266 105 L C 0.134 177.118 176.870 0.190 0.000 1.114 105 L CA -0.718 54.221 54.840 0.165 0.000 0.804 105 L CB 0.654 42.803 42.059 0.150 0.000 1.146 105 L HN 0.507 nan 8.230 nan 0.000 0.451 106 K N 2.480 122.996 120.400 0.195 0.000 2.174 106 K HA 0.373 4.693 4.320 0.000 0.000 0.275 106 K C -2.214 174.478 176.600 0.153 0.000 1.015 106 K CA -1.493 54.953 56.287 0.264 0.000 0.933 106 K CB 0.629 33.271 32.500 0.238 0.000 1.025 106 K HN 0.373 nan 8.250 nan 0.000 0.463 107 P HA 0.212 nan 4.420 nan 0.000 0.281 107 P C -1.114 176.272 177.300 0.145 0.000 1.249 107 P CA -0.411 62.739 63.100 0.084 0.000 0.810 107 P CB 0.472 32.161 31.700 -0.018 0.000 1.008 108 F N -1.053 118.906 119.950 0.015 0.000 2.640 108 F HA 0.650 5.177 4.527 0.000 0.000 0.324 108 F C -0.781 175.014 175.800 -0.009 0.000 1.077 108 F CA -1.536 56.476 58.000 0.019 0.000 0.965 108 F CB 0.837 39.854 39.000 0.029 0.000 1.351 108 F HN 0.144 nan 8.300 nan 0.000 0.487 109 D N 1.763 122.252 120.400 0.148 0.000 2.233 109 D HA 0.240 4.880 4.640 0.000 0.000 0.240 109 D C 0.895 177.257 176.300 0.104 0.000 1.074 109 D CA -0.557 53.454 54.000 0.018 0.000 0.838 109 D CB 1.286 42.109 40.800 0.040 0.000 1.124 109 D HN 0.556 nan 8.370 nan 0.000 0.475 110 M N 2.118 121.647 119.600 -0.119 0.000 2.149 110 M HA -0.120 4.360 4.480 0.000 0.000 0.261 110 M C 1.396 177.518 176.300 -0.296 0.000 1.064 110 M CA 1.359 56.449 55.300 -0.351 0.000 1.102 110 M CB -0.652 31.305 32.600 -1.073 0.000 1.369 110 M HN 0.579 nan 8.290 nan 0.000 0.408 111 E N -0.004 120.121 120.200 -0.125 0.000 2.072 111 E HA -0.175 4.175 4.350 0.000 0.000 0.191 111 E C 1.689 178.340 176.600 0.085 0.000 0.985 111 E CA 1.232 57.660 56.400 0.047 0.000 0.801 111 E CB -0.686 29.049 29.700 0.059 0.000 0.750 111 E HN 0.569 nan 8.360 nan 0.000 0.452 112 N N 0.872 119.625 118.700 0.088 0.000 2.142 112 N HA -0.158 4.582 4.740 0.000 0.000 0.186 112 N C 1.885 177.516 175.510 0.201 0.000 1.023 112 N CA 0.768 53.898 53.050 0.133 0.000 0.852 112 N CB -0.194 38.398 38.487 0.175 0.000 0.998 112 N HN 0.077 nan 8.380 nan 0.000 0.424 113 L N 0.357 121.696 121.223 0.194 0.000 2.042 113 L HA 0.039 4.379 4.340 0.000 0.000 0.210 113 L C 2.125 179.078 176.870 0.139 0.000 1.076 113 L CA 2.083 57.017 54.840 0.155 0.000 0.749 113 L CB -1.079 41.015 42.059 0.057 0.000 0.893 113 L HN 0.233 nan 8.230 nan 0.000 0.432 114 A N -1.256 121.661 122.820 0.162 0.000 1.933 114 A HA -0.289 4.031 4.320 0.000 0.000 0.218 114 A C 2.259 179.904 177.584 0.102 0.000 1.175 114 A CA 1.675 53.823 52.037 0.184 0.000 0.628 114 A CB -1.118 18.070 19.000 0.314 0.000 0.814 114 A HN 0.774 nan 8.150 nan 0.000 0.444 115 H N -0.601 118.457 119.070 -0.021 0.000 2.319 115 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 115 H C 1.965 177.173 175.328 -0.199 0.000 1.092 115 H CA 2.348 58.315 56.048 -0.136 0.000 1.302 115 H CB -0.304 29.317 29.762 -0.234 0.000 1.373 115 H HN 0.602 nan 8.280 nan 0.000 0.497 116 H N -0.340 118.624 119.070 -0.176 0.000 2.423 116 H HA -0.056 4.500 4.556 -0.000 0.000 0.297 116 H C 2.621 177.836 175.328 -0.187 0.000 1.075 116 H CA 1.375 57.237 56.048 -0.309 0.000 1.342 116 H CB -0.011 29.586 29.762 -0.275 0.000 1.395 116 H HN 0.418 nan 8.280 nan 0.000 0.530 117 I N 0.705 121.286 120.570 0.019 0.000 2.127 117 I HA -0.288 3.882 4.170 0.000 0.000 0.241 117 I C 2.700 178.827 176.117 0.016 0.000 1.075 117 I CA 1.239 62.553 61.300 0.024 0.000 1.334 117 I CB -0.188 37.830 38.000 0.030 0.000 1.040 117 I HN 0.121 nan 8.210 nan 0.000 0.405 118 R N 0.238 120.725 120.500 -0.022 0.000 2.081 118 R HA -0.179 4.161 4.340 0.000 0.000 0.235 118 R C 2.407 178.709 176.300 0.003 0.000 1.131 118 R CA 1.225 57.328 56.100 0.005 0.000 0.960 118 R CB -0.254 30.033 30.300 -0.021 0.000 0.856 118 R HN 0.425 nan 8.270 nan 0.000 0.436 119 Q N 0.117 119.827 119.800 -0.150 0.000 2.084 119 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 119 Q C 2.310 178.278 176.000 -0.054 0.000 0.978 119 Q CA 1.317 57.030 55.803 -0.150 0.000 0.844 119 Q CB -0.256 28.291 28.738 -0.318 0.000 0.898 119 Q HN 0.230 nan 8.270 nan 0.000 0.426 120 V N 0.506 120.405 119.914 -0.026 0.000 2.358 120 V HA -0.250 3.870 4.120 0.000 0.000 0.246 120 V C 2.118 178.248 176.094 0.059 0.000 1.047 120 V CA 1.749 64.059 62.300 0.017 0.000 1.035 120 V CB -0.825 31.019 31.823 0.035 0.000 0.658 120 V HN 0.280 nan 8.190 nan 0.000 0.452 121 Y N 2.223 122.505 120.300 -0.029 0.000 2.181 121 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 121 Y C 2.189 178.082 175.900 -0.012 0.000 1.146 121 Y CA 1.665 59.758 58.100 -0.012 0.000 1.164 121 Y CB -0.682 37.772 38.460 -0.010 0.000 0.982 121 Y HN 0.212 nan 8.280 nan 0.000 0.515 122 G N 1.653 110.430 108.800 -0.039 0.000 3.210 122 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 122 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 122 G C -0.009 174.835 174.900 -0.094 0.000 1.200 122 G CA -0.267 44.767 45.100 -0.111 0.000 0.834 122 G HN 0.442 nan 8.290 nan 0.000 0.524 123 K N -0.245 120.103 120.400 -0.087 0.000 2.237 123 K HA 0.246 4.566 4.320 0.000 0.000 0.270 123 K C 1.176 177.737 176.600 -0.065 0.000 1.015 123 K CA 0.282 56.535 56.287 -0.057 0.000 0.949 123 K CB 1.052 33.531 32.500 -0.035 0.000 0.976 123 K HN 0.020 nan 8.250 nan 0.000 0.472 124 T N -1.293 113.236 114.554 -0.042 0.000 2.937 124 T HA -0.006 4.344 4.350 0.000 0.000 0.260 124 T C 0.475 175.155 174.700 -0.033 0.000 1.051 124 T CA 0.787 62.863 62.100 -0.039 0.000 1.141 124 T CB -0.277 68.576 68.868 -0.025 0.000 0.879 124 T HN 0.859 nan 8.240 nan 0.000 0.459 125 T N 1.495 116.035 114.554 -0.023 0.000 0.541 125 T HA -0.050 4.300 4.350 0.000 0.000 0.774 125 T C -2.545 172.148 174.700 -0.011 0.000 0.992 125 T CA -0.095 61.995 62.100 -0.017 0.000 4.077 125 T CB -0.900 67.954 68.868 -0.022 0.000 2.303 125 T HN 0.203 nan 8.240 nan 0.000 0.398 126 P HA 0.191 nan 4.420 nan 0.000 0.222 126 P C 0.217 177.514 177.300 -0.005 0.000 1.153 126 P CA 0.661 63.758 63.100 -0.004 0.000 0.798 126 P CB 0.160 31.859 31.700 -0.001 0.000 0.796 127 V N 1.411 121.321 119.914 -0.008 0.000 2.435 127 V HA 0.364 4.484 4.120 0.000 0.000 0.290 127 V C 0.480 176.568 176.094 -0.010 0.000 1.030 127 V CA -0.678 61.617 62.300 -0.007 0.000 0.881 127 V CB 1.827 33.646 31.823 -0.007 0.000 0.983 127 V HN -0.098 nan 8.190 nan 0.000 0.445 128 V N 0.000 119.909 119.914 -0.009 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 128 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556