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 3ab3_1_B DATA FIRST_RESID 22 DATA SEQUENCE SIIGAEDEDF ENEXXXXXXX XXXXFQSLEQ VKRRPAHLMA LLQHVALQFE DATA SEQUENCE PGPLLCCLHA DMLGXXXXXX XKKAFLDFYH SFLEKTAVLR VPVPPNVAFE DATA SEQUENCE XXXXXXXXXX XXVQRRFVQE VVQSQQVAVG RQLEDFRSKR LMGMTPWEQE DATA SEQUENCE LAQLEAWVGR DRASYEARER HVAERLLMHL EEMQHTISTD EEKSAAVVNA DATA SEQUENCE IGLYMRHLGV RT 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.604 174.600 0.007 0.000 1.055 22 S CA 0.000 58.204 58.200 0.006 0.000 1.107 22 S CB 0.000 63.203 63.200 0.005 0.000 0.593 23 I N 4.404 124.978 120.570 0.006 0.000 2.710 23 I HA 0.065 4.237 4.170 0.003 0.000 0.286 23 I C 0.098 176.221 176.117 0.009 0.000 1.181 23 I CA -0.108 61.196 61.300 0.007 0.000 1.430 23 I CB 0.199 38.203 38.000 0.005 0.000 1.367 23 I HN 0.292 nan 8.210 nan 0.000 0.577 24 I N 5.063 125.639 120.570 0.011 0.000 2.710 24 I HA 0.039 4.210 4.170 0.003 0.000 0.286 24 I C 0.992 177.118 176.117 0.016 0.000 1.181 24 I CA 0.541 61.849 61.300 0.014 0.000 1.430 24 I CB 0.041 38.050 38.000 0.014 0.000 1.367 24 I HN 0.620 nan 8.210 nan 0.000 0.577 25 G N 3.824 112.637 108.800 0.022 0.000 2.389 25 G HA2 0.508 4.469 3.960 0.003 0.000 0.328 25 G HA3 0.508 4.469 3.960 0.003 0.000 0.328 25 G C 0.530 175.451 174.900 0.034 0.000 1.133 25 G CA -0.152 44.963 45.100 0.026 0.000 0.891 25 G HN 0.775 nan 8.290 nan 0.000 0.485 26 A N 0.832 123.673 122.820 0.035 0.000 2.119 26 A HA 0.195 4.517 4.320 0.003 0.000 0.216 26 A C 1.363 178.983 177.584 0.060 0.000 1.152 26 A CA 0.900 52.960 52.037 0.039 0.000 0.708 26 A CB 0.052 19.070 19.000 0.031 0.000 0.805 26 A HN 0.638 nan 8.150 nan 0.000 0.460 27 E N -0.873 119.380 120.200 0.088 0.000 2.734 27 E HA 0.062 4.414 4.350 0.003 0.000 0.211 27 E C -0.045 176.684 176.600 0.215 0.000 0.991 27 E CA -0.238 56.256 56.400 0.158 0.000 1.065 27 E CB 0.406 30.232 29.700 0.211 0.000 1.047 27 E HN 0.328 nan 8.360 nan 0.000 0.470 28 D N 1.623 122.100 120.400 0.130 0.000 2.149 28 D HA -0.123 4.518 4.640 0.003 0.000 0.201 28 D C 1.485 177.858 176.300 0.121 0.000 0.972 28 D CA 1.060 55.135 54.000 0.124 0.000 0.835 28 D CB 0.290 41.131 40.800 0.069 0.000 0.966 28 D HN 0.242 nan 8.370 nan 0.000 0.476 29 E N 0.240 120.485 120.200 0.075 0.000 2.216 29 E HA -0.107 4.244 4.350 0.003 0.000 0.192 29 E C 1.133 177.731 176.600 -0.003 0.000 0.988 29 E CA 0.655 57.077 56.400 0.036 0.000 0.834 29 E CB 0.018 29.727 29.700 0.016 0.000 0.772 29 E HN 0.310 nan 8.360 nan 0.000 0.479 30 D N 0.395 120.783 120.400 -0.020 0.000 2.178 30 D HA -0.136 4.505 4.640 0.003 0.000 0.201 30 D C 0.776 176.794 176.300 -0.470 0.000 0.980 30 D CA 1.071 54.922 54.000 -0.248 0.000 0.842 30 D CB -0.122 40.494 40.800 -0.308 0.000 0.948 30 D HN 0.191 nan 8.370 nan 0.000 0.472 31 F N 0.405 120.357 119.950 0.003 0.000 2.708 31 F HA 0.291 4.815 4.527 -0.004 0.000 0.300 31 F C 1.603 177.406 175.800 0.005 0.000 1.118 31 F CA -0.456 57.546 58.000 0.003 0.000 1.307 31 F CB 0.095 39.096 39.000 0.002 0.000 0.986 31 F HN -0.190 nan 8.300 nan 0.000 0.522 32 E N 0.829 121.093 120.200 0.107 0.000 2.035 32 E HA -0.230 4.121 4.350 0.003 0.000 0.204 32 E C 0.908 177.548 176.600 0.068 0.000 1.025 32 E CA 1.451 57.897 56.400 0.076 0.000 0.835 32 E CB -0.236 29.486 29.700 0.038 0.000 0.764 32 E HN 0.332 nan 8.360 nan 0.000 0.457 33 N N 1.611 120.338 118.700 0.045 0.000 2.586 33 N HA -0.036 4.706 4.740 0.003 0.000 0.206 33 N C -0.219 175.329 175.510 0.063 0.000 1.377 33 N CA 0.713 53.789 53.050 0.042 0.000 0.871 33 N CB 0.072 38.572 38.487 0.023 0.000 1.107 33 N HN 0.208 nan 8.380 nan 0.000 0.462 47 Q N 1.388 121.259 119.800 0.117 0.000 2.119 47 Q HA 0.006 4.348 4.340 0.003 0.000 0.201 47 Q C 0.585 176.623 176.000 0.064 0.000 0.972 47 Q CA 1.511 57.367 55.803 0.088 0.000 0.847 47 Q CB 0.432 29.197 28.738 0.045 0.000 0.903 47 Q HN 0.444 nan 8.270 nan 0.000 0.433 48 S N -2.112 113.612 115.700 0.039 0.000 2.579 48 S HA 0.213 4.684 4.470 0.003 0.000 0.272 48 S C 0.230 174.837 174.600 0.012 0.000 1.141 48 S CA -0.842 57.371 58.200 0.023 0.000 0.843 48 S CB 1.007 64.212 63.200 0.007 0.000 1.122 48 S HN 0.213 nan 8.310 nan 0.000 0.468 49 L N 1.353 122.579 121.223 0.005 0.000 2.012 49 L HA 0.039 4.381 4.340 0.003 0.000 0.210 49 L C 2.475 179.338 176.870 -0.012 0.000 1.073 49 L CA 2.423 57.259 54.840 -0.006 0.000 0.748 49 L CB -0.722 41.324 42.059 -0.021 0.000 0.891 49 L HN 1.016 nan 8.230 nan 0.000 0.431 50 E N -0.710 119.483 120.200 -0.011 0.000 2.219 50 E HA -0.300 4.051 4.350 0.003 0.000 0.198 50 E C 2.165 178.756 176.600 -0.014 0.000 0.998 50 E CA 1.432 57.828 56.400 -0.008 0.000 0.818 50 E CB -0.110 29.585 29.700 -0.007 0.000 0.741 50 E HN 0.638 nan 8.360 nan 0.000 0.477 51 Q N -1.212 118.569 119.800 -0.031 0.000 2.432 51 Q HA 0.048 4.390 4.340 0.003 0.000 0.205 51 Q C 1.281 177.215 176.000 -0.110 0.000 0.945 51 Q CA 0.527 56.291 55.803 -0.065 0.000 0.924 51 Q CB 0.605 29.298 28.738 -0.076 0.000 1.016 51 Q HN 0.212 nan 8.270 nan 0.000 0.503 52 V N 0.053 119.919 119.914 -0.080 0.000 3.502 52 V HA -0.017 4.105 4.120 0.003 0.000 0.288 52 V C 1.283 177.388 176.094 0.019 0.000 1.461 52 V CA 0.280 62.523 62.300 -0.095 0.000 1.029 52 V CB 0.294 32.050 31.823 -0.113 0.000 0.843 52 V HN 0.283 nan 8.190 nan 0.000 0.438 53 K N -0.044 120.386 120.400 0.049 0.000 2.515 53 K HA -0.015 4.306 4.320 0.003 0.000 0.196 53 K C 1.666 178.389 176.600 0.204 0.000 1.038 53 K CA 1.140 57.513 56.287 0.144 0.000 0.967 53 K CB -0.112 32.455 32.500 0.111 0.000 0.780 53 K HN 0.344 nan 8.250 nan 0.000 0.483 54 R N 0.263 120.828 120.500 0.107 0.000 2.437 54 R HA 0.200 4.542 4.340 0.003 0.000 0.257 54 R C -0.288 176.046 176.300 0.057 0.000 0.927 54 R CA -0.325 55.824 56.100 0.082 0.000 1.078 54 R CB 0.734 31.067 30.300 0.056 0.000 1.161 54 R HN -0.047 nan 8.270 nan 0.000 0.529 55 R N 0.867 121.406 120.500 0.064 0.000 2.346 55 R HA 0.216 4.558 4.340 0.003 0.000 0.309 55 R C -2.271 174.106 176.300 0.128 0.000 1.119 55 R CA -2.375 53.779 56.100 0.089 0.000 1.112 55 R CB 0.853 31.176 30.300 0.038 0.000 1.132 55 R HN -0.045 nan 8.270 nan 0.000 0.538 56 P HA -0.202 nan 4.420 nan 0.000 0.215 56 P C 1.164 178.499 177.300 0.057 0.000 1.157 56 P CA 1.678 64.812 63.100 0.056 0.000 0.874 56 P CB 0.355 32.043 31.700 -0.019 0.000 0.790 57 A N -0.867 121.965 122.820 0.020 0.000 1.902 57 A HA -0.245 4.076 4.320 0.003 0.000 0.217 57 A C 1.978 179.562 177.584 0.000 0.000 1.181 57 A CA 1.902 53.906 52.037 -0.055 0.000 0.623 57 A CB -1.884 17.030 19.000 -0.144 0.000 0.818 57 A HN 0.246 nan 8.150 nan 0.000 0.443 58 H N -1.263 117.883 119.070 0.127 0.000 2.389 58 H HA -0.030 4.528 4.556 0.003 0.000 0.299 58 H C 1.844 177.353 175.328 0.302 0.000 1.081 58 H CA 1.425 57.632 56.048 0.265 0.000 1.345 58 H CB -0.194 29.556 29.762 -0.019 0.000 1.393 58 H HN 0.397 nan 8.280 nan 0.000 0.520 59 L N -0.251 121.137 121.223 0.275 0.000 2.093 59 L HA -0.125 4.217 4.340 0.003 0.000 0.208 59 L C 1.812 178.784 176.870 0.169 0.000 1.085 59 L CA 1.444 56.404 54.840 0.200 0.000 0.755 59 L CB -0.343 41.829 42.059 0.188 0.000 0.904 59 L HN 0.245 nan 8.230 nan 0.000 0.435 60 M N -0.872 118.819 119.600 0.151 0.000 2.175 60 M HA -0.104 4.378 4.480 0.003 0.000 0.264 60 M C 2.347 178.763 176.300 0.193 0.000 1.063 60 M CA 1.587 56.963 55.300 0.127 0.000 1.119 60 M CB -1.450 31.169 32.600 0.031 0.000 1.377 60 M HN 0.437 nan 8.290 nan 0.000 0.415 61 A N 0.149 123.121 122.820 0.253 0.000 1.873 61 A HA -0.152 4.169 4.320 0.003 0.000 0.215 61 A C 2.188 179.997 177.584 0.375 0.000 1.186 61 A CA 1.333 53.614 52.037 0.406 0.000 0.616 61 A CB -0.912 18.387 19.000 0.499 0.000 0.823 61 A HN 0.413 nan 8.150 nan 0.000 0.442 62 L N -0.703 120.537 121.223 0.029 0.000 1.989 62 L HA -0.136 4.206 4.340 0.003 0.000 0.211 62 L C 2.187 179.110 176.870 0.088 0.000 1.071 62 L CA 1.756 56.403 54.840 -0.322 0.000 0.749 62 L CB -0.692 41.094 42.059 -0.456 0.000 0.890 62 L HN 0.252 nan 8.230 nan 0.000 0.431 63 L N -0.346 120.941 121.223 0.106 0.000 2.013 63 L HA -0.273 4.069 4.340 0.003 0.000 0.212 63 L C 2.726 179.700 176.870 0.174 0.000 1.073 63 L CA 2.137 57.056 54.840 0.131 0.000 0.753 63 L CB -1.420 40.716 42.059 0.129 0.000 0.890 63 L HN 0.547 nan 8.230 nan 0.000 0.432 64 Q N -1.180 118.752 119.800 0.220 0.000 2.061 64 Q HA -0.265 4.077 4.340 0.003 0.000 0.204 64 Q C 2.342 178.474 176.000 0.220 0.000 0.984 64 Q CA 2.158 58.099 55.803 0.230 0.000 0.846 64 Q CB -0.355 28.573 28.738 0.317 0.000 0.902 64 Q HN 0.650 nan 8.270 nan 0.000 0.421 65 H N -1.015 118.183 119.070 0.215 0.000 2.290 65 H HA -0.087 4.470 4.556 0.002 0.000 0.298 65 H C 1.772 177.191 175.328 0.151 0.000 1.087 65 H CA 2.210 58.384 56.048 0.211 0.000 1.291 65 H CB -0.286 29.744 29.762 0.447 0.000 1.369 65 H HN 0.153 nan 8.280 nan 0.000 0.492 66 V N 0.739 120.813 119.914 0.268 0.000 2.392 66 V HA -0.283 3.838 4.120 0.003 0.000 0.249 66 V C 2.698 178.837 176.094 0.075 0.000 1.059 66 V CA 1.676 64.124 62.300 0.248 0.000 1.051 66 V CB -1.241 30.751 31.823 0.282 0.000 0.658 66 V HN 0.712 nan 8.190 nan 0.000 0.455 67 A N -0.329 122.525 122.820 0.057 0.000 1.972 67 A HA -0.101 4.221 4.320 0.003 0.000 0.219 67 A C 2.093 179.648 177.584 -0.048 0.000 1.169 67 A CA 1.629 53.680 52.037 0.023 0.000 0.635 67 A CB -0.400 18.629 19.000 0.048 0.000 0.810 67 A HN 0.553 nan 8.150 nan 0.000 0.446 68 L N -1.341 119.817 121.223 -0.108 0.000 2.509 68 L HA -0.005 4.337 4.340 0.003 0.000 0.222 68 L C 2.431 179.129 176.870 -0.287 0.000 1.123 68 L CA 0.378 55.122 54.840 -0.159 0.000 0.856 68 L CB -0.102 41.871 42.059 -0.143 0.000 0.985 68 L HN 0.322 nan 8.230 nan 0.000 0.456 69 Q N -0.741 118.781 119.800 -0.464 0.000 2.581 69 Q HA 0.265 4.606 4.340 0.003 0.000 0.222 69 Q C 0.636 176.178 176.000 -0.763 0.000 0.904 69 Q CA 0.769 56.090 55.803 -0.803 0.000 0.923 69 Q CB 0.393 28.245 28.738 -1.476 0.000 1.117 69 Q HN 0.273 nan 8.270 nan 0.000 0.618 70 F N 1.244 121.159 119.950 -0.058 0.000 2.809 70 F HA 0.333 4.862 4.527 0.003 0.000 0.347 70 F C -0.052 175.740 175.800 -0.012 0.000 1.306 70 F CA -1.265 56.723 58.000 -0.021 0.000 1.084 70 F CB 0.133 39.135 39.000 0.003 0.000 1.761 70 F HN -0.289 nan 8.300 nan 0.000 0.485 71 E N 2.570 122.922 120.200 0.253 0.000 2.105 71 E HA 0.178 4.530 4.350 0.003 0.000 0.285 71 E C -1.984 174.686 176.600 0.116 0.000 1.055 71 E CA -1.742 54.733 56.400 0.125 0.000 0.843 71 E CB 0.351 30.103 29.700 0.086 0.000 1.067 71 E HN 0.171 nan 8.360 nan 0.000 0.398 72 P HA -0.139 nan 4.420 nan 0.000 0.223 72 P C 1.197 178.544 177.300 0.078 0.000 1.151 72 P CA 0.790 63.938 63.100 0.080 0.000 0.787 72 P CB 0.369 32.105 31.700 0.059 0.000 0.788 73 G N 1.686 110.532 108.800 0.077 0.000 2.514 73 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 73 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 73 G C -0.716 174.255 174.900 0.118 0.000 1.198 73 G CA 1.091 46.269 45.100 0.130 0.000 0.780 73 G HN 0.265 nan 8.290 nan 0.000 0.565 74 P HA -0.129 nan 4.420 nan 0.000 0.214 74 P C 2.063 179.335 177.300 -0.047 0.000 1.169 74 P CA 0.887 63.984 63.100 -0.004 0.000 0.908 74 P CB -0.158 31.537 31.700 -0.008 0.000 0.791 75 L N -1.062 120.142 121.223 -0.031 0.000 2.046 75 L HA -0.117 4.224 4.340 0.003 0.000 0.208 75 L C 2.174 178.966 176.870 -0.131 0.000 1.077 75 L CA 1.738 56.539 54.840 -0.065 0.000 0.747 75 L CB -1.428 40.618 42.059 -0.022 0.000 0.896 75 L HN -0.113 nan 8.230 nan 0.000 0.432 76 L N -1.489 119.680 121.223 -0.091 0.000 2.191 76 L HA -0.249 4.093 4.340 0.003 0.000 0.212 76 L C 2.778 179.343 176.870 -0.509 0.000 1.103 76 L CA 1.123 55.851 54.840 -0.187 0.000 0.769 76 L CB -0.747 41.344 42.059 0.054 0.000 0.908 76 L HN 0.507 nan 8.230 nan 0.000 0.438 77 C N -0.515 118.472 119.300 -0.522 0.000 2.453 77 C HA -0.166 4.296 4.460 0.003 0.000 0.277 77 C C 3.073 177.871 174.990 -0.320 0.000 1.262 77 C CA 0.737 59.251 59.018 -0.840 0.000 1.718 77 C CB -0.764 26.681 27.740 -0.492 0.000 2.031 77 C HN 0.687 nan 8.230 nan 0.000 0.480 78 C N 0.543 119.713 119.300 -0.217 0.000 2.435 78 C HA 0.019 4.481 4.460 0.003 0.000 0.279 78 C C 2.537 177.406 174.990 -0.202 0.000 1.321 78 C CA 0.825 59.753 59.018 -0.151 0.000 1.752 78 C CB -1.519 26.151 27.740 -0.117 0.000 1.959 78 C HN 0.642 nan 8.230 nan 0.000 0.500 79 L N -0.511 120.527 121.223 -0.308 0.000 2.093 79 L HA -0.139 4.203 4.340 0.003 0.000 0.208 79 L C 2.499 179.198 176.870 -0.285 0.000 1.085 79 L CA 1.510 56.030 54.840 -0.534 0.000 0.755 79 L CB -0.780 40.735 42.059 -0.907 0.000 0.904 79 L HN 0.542 nan 8.230 nan 0.000 0.435 80 H N -0.852 118.059 119.070 -0.266 0.000 2.428 80 H HA -0.031 4.526 4.556 0.003 0.000 0.296 80 H C 2.305 177.495 175.328 -0.229 0.000 1.062 80 H CA 0.504 56.495 56.048 -0.096 0.000 1.350 80 H CB 0.298 30.108 29.762 0.080 0.000 1.403 80 H HN 0.384 nan 8.280 nan 0.000 0.533 81 A N 1.274 123.964 122.820 -0.218 0.000 1.845 81 A HA -0.227 4.095 4.320 0.003 0.000 0.215 81 A C 2.168 179.617 177.584 -0.225 0.000 1.195 81 A CA 1.792 53.574 52.037 -0.425 0.000 0.616 81 A CB -0.654 18.173 19.000 -0.289 0.000 0.832 81 A HN 0.487 nan 8.150 nan 0.000 0.443 82 D N -0.677 119.640 120.400 -0.139 0.000 2.228 82 D HA -0.215 4.426 4.640 0.003 0.000 0.203 82 D C 1.789 178.044 176.300 -0.074 0.000 0.988 82 D CA 1.699 55.651 54.000 -0.080 0.000 0.864 82 D CB -0.151 40.621 40.800 -0.046 0.000 0.928 82 D HN 0.512 nan 8.370 nan 0.000 0.469 83 M N -0.404 119.138 119.600 -0.096 0.000 2.254 83 M HA -0.115 4.367 4.480 0.003 0.000 0.265 83 M C 1.755 177.986 176.300 -0.114 0.000 1.066 83 M CA 0.532 55.721 55.300 -0.185 0.000 1.123 83 M CB 0.085 32.586 32.600 -0.166 0.000 1.388 83 M HN -0.040 nan 8.290 nan 0.000 0.425 84 L N 0.299 121.453 121.223 -0.115 0.000 2.265 84 L HA 0.034 4.375 4.340 0.003 0.000 0.215 84 L C 1.386 178.228 176.870 -0.048 0.000 1.117 84 L CA 1.196 55.988 54.840 -0.080 0.000 0.782 84 L CB -1.218 40.761 42.059 -0.133 0.000 0.914 84 L HN 0.348 nan 8.230 nan 0.000 0.441 94 K N 0.562 121.031 120.400 0.115 0.000 2.228 94 K HA 0.233 4.555 4.320 0.003 0.000 0.202 94 K C 0.619 177.323 176.600 0.174 0.000 1.051 94 K CA 0.936 57.303 56.287 0.134 0.000 0.960 94 K CB 0.213 32.768 32.500 0.092 0.000 0.743 94 K HN 0.230 nan 8.250 nan 0.000 0.458 95 A N 0.233 123.154 122.820 0.167 0.000 2.840 95 A HA 0.083 4.404 4.320 0.003 0.000 0.269 95 A C 0.593 178.342 177.584 0.274 0.000 1.439 95 A CA 0.039 52.182 52.037 0.176 0.000 1.083 95 A CB -0.564 18.500 19.000 0.107 0.000 1.019 95 A HN 0.348 nan 8.150 nan 0.000 0.607 96 F N -1.535 118.504 119.950 0.149 0.000 2.856 96 F HA 0.226 4.755 4.527 0.003 0.000 0.338 96 F C 1.057 177.014 175.800 0.262 0.000 1.005 96 F CA 0.087 58.209 58.000 0.204 0.000 1.155 96 F CB 0.336 39.412 39.000 0.126 0.000 1.010 96 F HN 0.232 nan 8.300 nan 0.000 0.587 97 L N 0.552 121.907 121.223 0.221 0.000 2.162 97 L HA 0.054 4.395 4.340 0.003 0.000 0.205 97 L C 1.894 178.903 176.870 0.231 0.000 1.086 97 L CA 1.831 56.757 54.840 0.143 0.000 0.778 97 L CB -0.742 41.443 42.059 0.210 0.000 0.928 97 L HN 0.012 nan 8.230 nan 0.000 0.446 98 D N -0.635 119.921 120.400 0.260 0.000 2.078 98 D HA -0.260 4.381 4.640 0.003 0.000 0.193 98 D C 2.002 178.492 176.300 0.316 0.000 0.990 98 D CA 1.751 55.918 54.000 0.278 0.000 0.827 98 D CB -0.305 40.643 40.800 0.245 0.000 0.975 98 D HN 0.345 nan 8.370 nan 0.000 0.451 99 F N 0.925 120.983 119.950 0.181 0.000 2.154 99 F HA -0.292 4.236 4.527 0.002 0.000 0.301 99 F C 2.304 178.195 175.800 0.152 0.000 1.087 99 F CA 1.309 59.457 58.000 0.247 0.000 1.274 99 F CB -0.516 38.536 39.000 0.087 0.000 1.009 99 F HN -0.017 nan 8.300 nan 0.000 0.485 100 Y N -0.163 120.024 120.300 -0.189 0.000 2.163 100 Y HA -0.222 4.330 4.550 0.003 0.000 0.288 100 Y C 2.643 178.327 175.900 -0.361 0.000 1.136 100 Y CA 2.166 60.021 58.100 -0.408 0.000 1.147 100 Y CB -0.643 37.480 38.460 -0.561 0.000 0.987 100 Y HN 0.074 nan 8.280 nan 0.000 0.509 101 H N -1.339 117.791 119.070 0.101 0.000 2.547 101 H HA 0.070 4.628 4.556 0.003 0.000 0.272 101 H C 1.902 177.135 175.328 -0.159 0.000 0.989 101 H CA 1.113 57.162 56.048 0.002 0.000 1.214 101 H CB 0.220 30.028 29.762 0.077 0.000 1.389 101 H HN 0.329 nan 8.280 nan 0.000 0.577 102 S N -0.755 114.855 115.700 -0.150 0.000 2.499 102 S HA 0.104 4.576 4.470 0.003 0.000 0.225 102 S C 1.056 175.110 174.600 -0.910 0.000 1.050 102 S CA 0.138 58.043 58.200 -0.493 0.000 0.928 102 S CB 0.386 63.290 63.200 -0.494 0.000 0.803 102 S HN 0.211 nan 8.310 nan 0.000 0.506 103 F N -0.216 119.486 119.950 -0.414 0.000 2.658 103 F HA 0.439 4.967 4.527 0.002 0.000 0.293 103 F C 1.453 176.945 175.800 -0.512 0.000 0.986 103 F CA -0.187 57.520 58.000 -0.488 0.000 1.182 103 F CB -0.107 38.473 39.000 -0.700 0.000 0.965 103 F HN -0.018 nan 8.300 nan 0.000 0.659 104 L N -0.064 120.863 121.223 -0.492 0.000 2.071 104 L HA 0.033 4.375 4.340 0.003 0.000 0.201 104 L C 1.041 177.525 176.870 -0.643 0.000 1.076 104 L CA 0.675 55.169 54.840 -0.578 0.000 0.755 104 L CB -0.356 41.274 42.059 -0.715 0.000 0.915 104 L HN 0.023 nan 8.230 nan 0.000 0.445 105 E N 1.975 121.607 120.200 -0.946 0.000 2.558 105 E HA -0.163 4.188 4.350 0.003 0.000 0.255 105 E C 0.888 177.317 176.600 -0.286 0.000 0.968 105 E CA -0.099 55.935 56.400 -0.609 0.000 0.939 105 E CB 0.581 30.032 29.700 -0.416 0.000 0.921 105 E HN 0.027 nan 8.360 nan 0.000 0.477 106 K N 3.057 123.351 120.400 -0.178 0.000 2.444 106 K HA -0.167 4.154 4.320 0.003 0.000 0.200 106 K C 0.998 177.545 176.600 -0.089 0.000 1.045 106 K CA 1.960 58.180 56.287 -0.112 0.000 0.934 106 K CB -0.140 32.321 32.500 -0.066 0.000 0.756 106 K HN 0.621 nan 8.250 nan 0.000 0.477 107 T N -2.599 111.906 114.554 -0.082 0.000 3.054 107 T HA 0.389 4.741 4.350 0.003 0.000 0.255 107 T C 0.680 175.335 174.700 -0.076 0.000 1.035 107 T CA -0.010 62.055 62.100 -0.059 0.000 0.941 107 T CB 0.274 69.127 68.868 -0.025 0.000 1.026 107 T HN 0.210 nan 8.240 nan 0.000 0.533 108 A N 1.562 124.311 122.820 -0.118 0.000 2.483 108 A HA 0.439 4.760 4.320 0.003 0.000 0.238 108 A C 1.640 179.133 177.584 -0.153 0.000 1.070 108 A CA -0.370 51.578 52.037 -0.149 0.000 0.770 108 A CB 0.129 18.986 19.000 -0.239 0.000 1.008 108 A HN 0.252 nan 8.150 nan 0.000 0.497 109 V N 1.798 121.622 119.914 -0.150 0.000 2.720 109 V HA -0.169 3.953 4.120 0.003 0.000 0.256 109 V C 1.152 177.150 176.094 -0.160 0.000 1.082 109 V CA 1.637 63.860 62.300 -0.128 0.000 1.101 109 V CB -1.007 30.750 31.823 -0.109 0.000 0.693 109 V HN 0.650 nan 8.190 nan 0.000 0.479 110 L N 0.434 121.500 121.223 -0.262 0.000 3.141 110 L HA 0.357 4.699 4.340 0.003 0.000 0.263 110 L C 0.750 177.471 176.870 -0.249 0.000 1.312 110 L CA -0.309 54.355 54.840 -0.293 0.000 1.012 110 L CB -0.017 41.721 42.059 -0.536 0.000 1.408 110 L HN 0.168 nan 8.230 nan 0.000 0.559 111 R N 1.903 122.300 120.500 -0.171 0.000 2.679 111 R HA 0.340 4.681 4.340 0.003 0.000 0.268 111 R C -0.495 175.775 176.300 -0.051 0.000 1.044 111 R CA -0.020 56.005 56.100 -0.126 0.000 1.105 111 R CB 0.934 31.164 30.300 -0.116 0.000 0.989 111 R HN 0.163 nan 8.270 nan 0.000 0.447 112 V N 1.183 121.075 119.914 -0.036 0.000 3.040 112 V HA 0.632 4.753 4.120 0.003 0.000 0.312 112 V C -2.511 173.562 176.094 -0.034 0.000 1.115 112 V CA -2.435 59.859 62.300 -0.011 0.000 0.998 112 V CB 1.795 33.629 31.823 0.019 0.000 1.042 112 V HN 0.842 nan 8.190 nan 0.000 0.433 113 P HA 0.251 nan 4.420 nan 0.000 0.271 113 P C -0.586 176.703 177.300 -0.018 0.000 1.226 113 P CA 0.199 63.286 63.100 -0.022 0.000 0.765 113 P CB 1.225 32.917 31.700 -0.013 0.000 0.835 114 V N 6.433 126.333 119.914 -0.023 0.000 2.547 114 V HA 0.329 4.450 4.120 0.003 0.000 0.299 114 V C -1.964 174.135 176.094 0.008 0.000 1.040 114 V CA -2.092 60.202 62.300 -0.010 0.000 0.913 114 V CB 1.257 33.057 31.823 -0.038 0.000 0.992 114 V HN 0.489 nan 8.190 nan 0.000 0.449 115 P HA 0.167 nan 4.420 nan 0.000 0.267 115 P C -2.117 175.208 177.300 0.040 0.000 1.200 115 P CA -0.893 62.232 63.100 0.042 0.000 0.772 115 P CB 0.173 31.916 31.700 0.071 0.000 0.855 116 P HA -0.209 nan 4.420 nan 0.000 0.214 116 P C 0.855 178.201 177.300 0.077 0.000 1.163 116 P CA 1.578 64.693 63.100 0.026 0.000 0.883 116 P CB -0.169 31.526 31.700 -0.008 0.000 0.788 117 N N -0.705 118.054 118.700 0.098 0.000 2.037 117 N HA -0.161 4.581 4.740 0.003 0.000 0.196 117 N C 1.647 177.287 175.510 0.217 0.000 1.034 117 N CA 1.389 54.551 53.050 0.187 0.000 0.861 117 N CB -1.594 36.993 38.487 0.168 0.000 1.039 117 N HN -0.047 nan 8.380 nan 0.000 0.427 118 V N 1.019 121.022 119.914 0.149 0.000 2.233 118 V HA -0.228 3.894 4.120 0.003 0.000 0.247 118 V C 2.158 178.168 176.094 -0.141 0.000 1.050 118 V CA 1.948 64.262 62.300 0.025 0.000 1.010 118 V CB -1.157 30.716 31.823 0.083 0.000 0.637 118 V HN 0.459 nan 8.190 nan 0.000 0.444 119 A N -1.529 121.274 122.820 -0.029 0.000 2.272 119 A HA -0.172 4.149 4.320 0.003 0.000 0.213 119 A C 1.895 179.528 177.584 0.082 0.000 1.183 119 A CA 1.534 53.560 52.037 -0.018 0.000 0.719 119 A CB -0.615 18.386 19.000 0.001 0.000 0.771 119 A HN 0.581 nan 8.150 nan 0.000 0.484 120 F N -0.052 119.852 119.950 -0.077 0.000 2.453 120 F HA 0.289 4.817 4.527 0.003 0.000 0.284 120 F C 0.989 176.767 175.800 -0.035 0.000 1.065 120 F CA -0.040 57.940 58.000 -0.033 0.000 1.411 120 F CB -0.066 38.936 39.000 0.004 0.000 1.131 120 F HN 0.215 nan 8.300 nan 0.000 0.582 135 Q N 0.768 120.327 119.800 -0.403 0.000 2.234 135 Q HA -0.186 4.156 4.340 0.003 0.000 0.206 135 Q C 2.126 177.976 176.000 -0.249 0.000 0.980 135 Q CA 2.180 57.770 55.803 -0.355 0.000 0.869 135 Q CB 0.034 28.461 28.738 -0.518 0.000 0.912 135 Q HN 0.572 nan 8.270 nan 0.000 0.436 136 R N -0.601 119.757 120.500 -0.237 0.000 2.161 136 R HA 0.037 4.378 4.340 0.003 0.000 0.213 136 R C 2.286 178.512 176.300 -0.124 0.000 1.055 136 R CA 0.626 56.640 56.100 -0.143 0.000 0.996 136 R CB 0.154 30.378 30.300 -0.128 0.000 0.901 136 R HN 0.249 nan 8.270 nan 0.000 0.456 137 R N -0.251 120.102 120.500 -0.245 0.000 2.062 137 R HA -0.091 4.250 4.340 0.003 0.000 0.231 137 R C 2.004 178.268 176.300 -0.060 0.000 1.136 137 R CA 1.473 57.443 56.100 -0.217 0.000 0.948 137 R CB -0.349 29.725 30.300 -0.376 0.000 0.845 137 R HN 0.089 nan 8.270 nan 0.000 0.430 138 F N 0.767 120.777 119.950 0.100 0.000 2.046 138 F HA -0.211 4.318 4.527 0.003 0.000 0.297 138 F C 2.525 178.433 175.800 0.180 0.000 1.123 138 F CA 0.790 58.887 58.000 0.162 0.000 1.199 138 F CB -1.352 37.798 39.000 0.251 0.000 0.972 138 F HN -0.239 nan 8.300 nan 0.000 0.474 139 V N 0.172 120.327 119.914 0.401 0.000 2.278 139 V HA -0.379 3.743 4.120 0.003 0.000 0.251 139 V C 2.471 178.646 176.094 0.135 0.000 1.062 139 V CA 2.379 64.835 62.300 0.259 0.000 1.038 139 V CB -0.981 30.911 31.823 0.114 0.000 0.646 139 V HN 0.451 nan 8.190 nan 0.000 0.447 140 Q N -0.313 119.536 119.800 0.082 0.000 2.084 140 Q HA -0.276 4.066 4.340 0.003 0.000 0.202 140 Q C 2.286 178.328 176.000 0.069 0.000 0.978 140 Q CA 2.284 58.112 55.803 0.043 0.000 0.844 140 Q CB -0.148 28.595 28.738 0.009 0.000 0.898 140 Q HN 0.761 nan 8.270 nan 0.000 0.426 141 E N -0.804 119.463 120.200 0.112 0.000 2.046 141 E HA -0.142 4.210 4.350 0.003 0.000 0.190 141 E C 2.023 178.695 176.600 0.120 0.000 0.982 141 E CA 1.197 57.668 56.400 0.118 0.000 0.800 141 E CB 0.144 29.944 29.700 0.166 0.000 0.756 141 E HN 0.261 nan 8.360 nan 0.000 0.449 142 V N 0.752 120.766 119.914 0.167 0.000 2.317 142 V HA -0.305 3.816 4.120 0.003 0.000 0.251 142 V C 2.371 178.523 176.094 0.098 0.000 1.065 142 V CA 1.614 64.002 62.300 0.146 0.000 1.049 142 V CB -0.539 31.423 31.823 0.232 0.000 0.651 142 V HN 0.202 nan 8.190 nan 0.000 0.450 143 V N -0.879 119.090 119.914 0.093 0.000 2.343 143 V HA -0.267 3.855 4.120 0.003 0.000 0.247 143 V C 2.563 178.672 176.094 0.024 0.000 1.051 143 V CA 1.921 64.246 62.300 0.042 0.000 1.036 143 V CB -0.655 31.180 31.823 0.019 0.000 0.654 143 V HN 0.503 nan 8.190 nan 0.000 0.451 144 Q N 0.593 120.413 119.800 0.034 0.000 2.135 144 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 144 Q C 2.346 178.359 176.000 0.021 0.000 0.981 144 Q CA 2.138 57.956 55.803 0.025 0.000 0.856 144 Q CB -0.373 28.385 28.738 0.034 0.000 0.902 144 Q HN 0.800 nan 8.270 nan 0.000 0.425 145 S N -0.687 115.030 115.700 0.028 0.000 2.701 145 S HA 0.044 4.515 4.470 0.003 0.000 0.220 145 S C 1.120 175.724 174.600 0.006 0.000 0.954 145 S CA -0.024 58.188 58.200 0.019 0.000 0.936 145 S CB 0.277 63.493 63.200 0.026 0.000 0.777 145 S HN 0.182 nan 8.310 nan 0.000 0.518 146 Q N 0.235 120.035 119.800 0.001 0.000 2.350 146 Q HA 0.235 4.577 4.340 0.003 0.000 0.225 146 Q C 1.594 177.581 176.000 -0.020 0.000 0.878 146 Q CA 0.181 55.977 55.803 -0.013 0.000 0.935 146 Q CB -0.356 28.370 28.738 -0.020 0.000 1.099 146 Q HN 0.439 nan 8.270 nan 0.000 0.527 147 Q N 0.844 120.635 119.800 -0.015 0.000 2.062 147 Q HA -0.133 4.208 4.340 0.003 0.000 0.209 147 Q C 2.266 178.252 176.000 -0.024 0.000 0.996 147 Q CA 1.566 57.358 55.803 -0.018 0.000 0.859 147 Q CB -0.930 27.802 28.738 -0.010 0.000 0.920 147 Q HN 0.217 nan 8.270 nan 0.000 0.415 148 V N 1.234 121.135 119.914 -0.022 0.000 2.287 148 V HA -0.288 3.834 4.120 0.003 0.000 0.248 148 V C 2.397 178.462 176.094 -0.047 0.000 1.053 148 V CA 1.964 64.247 62.300 -0.028 0.000 1.027 148 V CB -1.211 30.599 31.823 -0.021 0.000 0.646 148 V HN 0.405 nan 8.190 nan 0.000 0.447 149 A N -0.449 122.341 122.820 -0.049 0.000 1.898 149 A HA -0.128 4.193 4.320 0.003 0.000 0.216 149 A C 2.315 179.840 177.584 -0.099 0.000 1.181 149 A CA 1.936 53.929 52.037 -0.073 0.000 0.620 149 A CB -0.566 18.404 19.000 -0.051 0.000 0.819 149 A HN 0.362 nan 8.150 nan 0.000 0.442 150 V N -0.233 119.640 119.914 -0.069 0.000 2.719 150 V HA -0.075 4.047 4.120 0.003 0.000 0.252 150 V C 2.671 178.728 176.094 -0.062 0.000 1.065 150 V CA 1.461 63.721 62.300 -0.066 0.000 1.086 150 V CB -1.036 30.759 31.823 -0.046 0.000 0.700 150 V HN 0.603 nan 8.190 nan 0.000 0.467 151 G N 0.123 108.890 108.800 -0.054 0.000 2.402 151 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 151 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 151 G C 1.779 176.645 174.900 -0.055 0.000 1.162 151 G CA 0.422 45.499 45.100 -0.038 0.000 0.777 151 G HN 0.420 nan 8.290 nan 0.000 0.539 152 R N -0.139 120.300 120.500 -0.102 0.000 2.073 152 R HA 0.008 4.349 4.340 0.003 0.000 0.229 152 R C 2.794 178.959 176.300 -0.225 0.000 1.120 152 R CA 1.219 57.233 56.100 -0.143 0.000 0.967 152 R CB -0.362 29.831 30.300 -0.179 0.000 0.862 152 R HN 0.398 nan 8.270 nan 0.000 0.436 153 Q N 0.729 120.330 119.800 -0.332 0.000 2.061 153 Q HA -0.166 4.175 4.340 0.003 0.000 0.204 153 Q C 2.261 178.253 176.000 -0.013 0.000 0.984 153 Q CA 1.448 57.026 55.803 -0.375 0.000 0.846 153 Q CB -0.171 28.412 28.738 -0.257 0.000 0.902 153 Q HN 0.319 nan 8.270 nan 0.000 0.421 154 L N 0.248 121.470 121.223 -0.002 0.000 2.012 154 L HA -0.267 4.075 4.340 0.003 0.000 0.210 154 L C 2.487 179.427 176.870 0.117 0.000 1.073 154 L CA 1.478 56.358 54.840 0.066 0.000 0.748 154 L CB -0.274 41.811 42.059 0.045 0.000 0.891 154 L HN 0.290 nan 8.230 nan 0.000 0.431 155 E N 0.162 120.398 120.200 0.060 0.000 2.051 155 E HA -0.298 4.053 4.350 0.003 0.000 0.192 155 E C 1.908 178.558 176.600 0.083 0.000 0.991 155 E CA 1.801 58.238 56.400 0.062 0.000 0.799 155 E CB -0.190 29.525 29.700 0.025 0.000 0.748 155 E HN 0.409 nan 8.360 nan 0.000 0.449 156 D N -0.779 119.681 120.400 0.100 0.000 2.123 156 D HA -0.210 4.431 4.640 0.003 0.000 0.196 156 D C 1.936 178.327 176.300 0.151 0.000 0.992 156 D CA 1.145 55.254 54.000 0.181 0.000 0.833 156 D CB -0.247 40.775 40.800 0.369 0.000 0.954 156 D HN 0.328 nan 8.370 nan 0.000 0.455 157 F N 1.723 121.657 119.950 -0.026 0.000 2.171 157 F HA -0.083 4.447 4.527 0.005 0.000 0.300 157 F C 2.551 178.185 175.800 -0.276 0.000 1.090 157 F CA 1.201 59.011 58.000 -0.317 0.000 1.293 157 F CB -0.021 38.796 39.000 -0.304 0.000 1.013 157 F HN -0.158 nan 8.300 nan 0.000 0.486 158 R N -0.400 120.151 120.500 0.086 0.000 2.092 158 R HA -0.092 4.250 4.340 0.003 0.000 0.231 158 R C 2.380 178.635 176.300 -0.075 0.000 1.119 158 R CA 1.352 57.466 56.100 0.024 0.000 0.970 158 R CB -0.786 29.590 30.300 0.127 0.000 0.864 158 R HN 0.251 nan 8.270 nan 0.000 0.440 159 S N 0.912 116.582 115.700 -0.052 0.000 2.345 159 S HA -0.072 4.400 4.470 0.003 0.000 0.220 159 S C 1.770 176.305 174.600 -0.109 0.000 1.031 159 S CA 1.116 59.286 58.200 -0.050 0.000 0.996 159 S CB 0.033 63.228 63.200 -0.008 0.000 0.882 159 S HN 0.190 nan 8.310 nan 0.000 0.445 160 K N 1.385 121.684 120.400 -0.167 0.000 2.097 160 K HA -0.025 4.297 4.320 0.003 0.000 0.206 160 K C 2.100 178.522 176.600 -0.297 0.000 1.049 160 K CA 0.945 57.105 56.287 -0.211 0.000 0.933 160 K CB -0.444 31.915 32.500 -0.235 0.000 0.717 160 K HN 0.298 nan 8.250 nan 0.000 0.442 161 R N 0.941 121.172 120.500 -0.449 0.000 2.081 161 R HA -0.104 4.237 4.340 0.003 0.000 0.235 161 R C 2.277 178.463 176.300 -0.189 0.000 1.131 161 R CA 0.944 56.797 56.100 -0.411 0.000 0.960 161 R CB -0.288 29.702 30.300 -0.517 0.000 0.856 161 R HN 0.096 nan 8.270 nan 0.000 0.436 162 L N 0.657 121.801 121.223 -0.132 0.000 2.131 162 L HA -0.091 4.251 4.340 0.003 0.000 0.210 162 L C 1.758 178.586 176.870 -0.070 0.000 1.092 162 L CA 1.751 56.551 54.840 -0.066 0.000 0.759 162 L CB -0.179 41.856 42.059 -0.040 0.000 0.903 162 L HN 0.235 nan 8.230 nan 0.000 0.435 163 M N -1.077 118.467 119.600 -0.093 0.000 2.618 163 M HA 0.196 4.678 4.480 0.003 0.000 0.240 163 M C 1.351 177.599 176.300 -0.087 0.000 1.123 163 M CA 0.768 56.019 55.300 -0.081 0.000 1.060 163 M CB -0.216 32.338 32.600 -0.076 0.000 1.535 163 M HN 0.493 nan 8.290 nan 0.000 0.507 164 G N 0.657 109.393 108.800 -0.107 0.000 2.153 164 G HA2 -0.233 3.729 3.960 0.003 0.000 0.252 164 G HA3 -0.233 3.729 3.960 0.003 0.000 0.252 164 G C 0.497 175.326 174.900 -0.118 0.000 0.994 164 G CA 0.087 45.127 45.100 -0.099 0.000 0.698 164 G HN 0.357 nan 8.290 nan 0.000 0.521 165 M N 1.363 120.874 119.600 -0.148 0.000 2.494 165 M HA 0.169 4.651 4.480 0.003 0.000 0.232 165 M C 1.326 177.527 176.300 -0.165 0.000 1.137 165 M CA 1.168 56.389 55.300 -0.130 0.000 1.012 165 M CB -0.735 31.809 32.600 -0.094 0.000 1.567 165 M HN 0.554 nan 8.290 nan 0.000 0.486 166 T N -0.404 113.986 114.554 -0.273 0.000 2.929 166 T HA 0.619 4.971 4.350 0.003 0.000 0.284 166 T C -2.484 172.122 174.700 -0.157 0.000 1.014 166 T CA -1.700 60.209 62.100 -0.318 0.000 1.051 166 T CB 1.616 69.956 68.868 -0.880 0.000 1.028 166 T HN 0.068 nan 8.240 nan 0.000 0.485 167 P HA 0.080 nan 4.420 nan 0.000 0.271 167 P C -0.665 176.683 177.300 0.079 0.000 1.216 167 P CA -0.077 62.953 63.100 -0.117 0.000 0.771 167 P CB 0.014 31.689 31.700 -0.042 0.000 0.864 168 W N 0.273 121.564 121.300 -0.015 0.000 4.706 168 W HA -0.165 4.499 4.660 0.006 0.000 0.366 168 W C 1.240 177.765 176.519 0.010 0.000 1.382 168 W CA 0.632 57.970 57.345 -0.012 0.000 0.832 168 W CB -2.595 26.860 29.460 -0.009 0.000 2.504 168 W HN 0.391 nan 8.180 nan 0.000 1.403 169 E N 0.672 120.957 120.200 0.143 0.000 2.153 169 E HA -0.237 4.114 4.350 0.003 0.000 0.194 169 E C 2.044 178.724 176.600 0.133 0.000 0.988 169 E CA 2.174 58.646 56.400 0.120 0.000 0.811 169 E CB -0.156 29.572 29.700 0.045 0.000 0.746 169 E HN 0.465 nan 8.360 nan 0.000 0.466 170 Q N 0.450 120.325 119.800 0.125 0.000 2.030 170 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 170 Q C 1.810 177.895 176.000 0.141 0.000 0.986 170 Q CA 2.135 58.010 55.803 0.121 0.000 0.843 170 Q CB -0.219 28.584 28.738 0.108 0.000 0.904 170 Q HN 0.196 nan 8.270 nan 0.000 0.420 171 E N -0.522 119.788 120.200 0.184 0.000 2.077 171 E HA -0.120 4.232 4.350 0.003 0.000 0.193 171 E C 1.673 178.326 176.600 0.089 0.000 0.989 171 E CA 0.727 57.205 56.400 0.130 0.000 0.800 171 E CB -0.268 29.499 29.700 0.112 0.000 0.746 171 E HN 0.231 nan 8.360 nan 0.000 0.452 172 L N 0.006 121.289 121.223 0.100 0.000 2.291 172 L HA 0.004 4.346 4.340 0.003 0.000 0.214 172 L C 1.931 178.887 176.870 0.143 0.000 1.120 172 L CA 1.313 56.186 54.840 0.055 0.000 0.799 172 L CB -0.856 41.248 42.059 0.076 0.000 0.925 172 L HN 0.104 nan 8.230 nan 0.000 0.446 173 A N -1.289 121.618 122.820 0.145 0.000 1.855 173 A HA -0.172 4.150 4.320 0.003 0.000 0.213 173 A C 2.192 179.866 177.584 0.150 0.000 1.195 173 A CA 0.957 53.082 52.037 0.147 0.000 0.610 173 A CB -0.374 18.699 19.000 0.121 0.000 0.837 173 A HN 0.422 nan 8.150 nan 0.000 0.444 174 Q N -0.949 118.932 119.800 0.135 0.000 2.135 174 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 174 Q C 2.058 178.168 176.000 0.185 0.000 0.981 174 Q CA 1.599 57.487 55.803 0.142 0.000 0.856 174 Q CB -0.330 28.475 28.738 0.112 0.000 0.902 174 Q HN 0.574 nan 8.270 nan 0.000 0.425 175 L N 0.993 122.320 121.223 0.173 0.000 2.023 175 L HA -0.133 4.209 4.340 0.003 0.000 0.205 175 L C 1.748 178.831 176.870 0.356 0.000 1.073 175 L CA 1.816 56.793 54.840 0.228 0.000 0.745 175 L CB -0.271 41.871 42.059 0.138 0.000 0.900 175 L HN 0.096 nan 8.230 nan 0.000 0.435 176 E N -0.562 119.822 120.200 0.307 0.000 2.401 176 E HA -0.184 4.168 4.350 0.003 0.000 0.199 176 E C 1.911 178.639 176.600 0.213 0.000 1.023 176 E CA 0.657 57.231 56.400 0.290 0.000 0.859 176 E CB -0.113 29.748 29.700 0.269 0.000 0.780 176 E HN 0.670 nan 8.360 nan 0.000 0.523 177 A N 1.212 124.166 122.820 0.222 0.000 1.844 177 A HA -0.097 4.225 4.320 0.003 0.000 0.212 177 A C 0.649 178.343 177.584 0.185 0.000 1.221 177 A CA -0.064 52.075 52.037 0.170 0.000 0.607 177 A CB -0.854 18.241 19.000 0.160 0.000 0.878 177 A HN 0.410 nan 8.150 nan 0.000 0.451 178 W N 0.650 122.006 121.300 0.093 0.000 2.571 178 W HA 0.212 4.873 4.660 0.002 0.000 0.334 178 W C -0.568 175.984 176.519 0.055 0.000 1.141 178 W CA 1.116 58.515 57.345 0.091 0.000 1.299 178 W CB 0.287 29.830 29.460 0.140 0.000 1.154 178 W HN 0.219 nan 8.180 nan 0.000 0.563 179 V N 5.865 125.221 119.914 -0.930 0.000 2.960 179 V HA 1.001 5.123 4.120 0.003 0.000 0.315 179 V C 0.565 175.820 176.094 -1.398 0.000 1.087 179 V CA -0.252 61.542 62.300 -0.843 0.000 0.982 179 V CB 1.365 32.913 31.823 -0.458 0.000 1.039 179 V HN 0.957 nan 8.190 nan 0.000 0.437 180 G N 1.851 110.209 108.800 -0.736 0.000 2.328 180 G HA2 0.376 4.337 3.960 0.003 0.000 0.295 180 G HA3 0.376 4.337 3.960 0.003 0.000 0.295 180 G C -0.712 174.104 174.900 -0.139 0.000 1.413 180 G CA -0.746 44.082 45.100 -0.452 0.000 0.817 180 G HN 0.486 nan 8.290 nan 0.000 0.546 181 R N -0.775 119.709 120.500 -0.028 0.000 2.476 181 R HA 0.185 4.526 4.340 0.003 0.000 0.276 181 R C -0.405 175.941 176.300 0.076 0.000 0.941 181 R CA -0.335 55.770 56.100 0.008 0.000 1.088 181 R CB 0.927 31.222 30.300 -0.008 0.000 1.216 181 R HN 0.351 nan 8.270 nan 0.000 0.533 182 D N 1.953 122.447 120.400 0.157 0.000 2.517 182 D HA 0.041 4.683 4.640 0.003 0.000 0.220 182 D C 1.211 177.651 176.300 0.233 0.000 1.158 182 D CA -0.100 54.014 54.000 0.190 0.000 0.992 182 D CB 0.352 41.294 40.800 0.235 0.000 1.058 182 D HN 0.007 nan 8.370 nan 0.000 0.516 183 R N 2.729 123.331 120.500 0.169 0.000 2.112 183 R HA -0.280 4.062 4.340 0.003 0.000 0.242 183 R C 1.760 178.161 176.300 0.168 0.000 1.137 183 R CA 1.987 58.199 56.100 0.186 0.000 0.944 183 R CB -0.140 30.228 30.300 0.113 0.000 0.857 183 R HN 0.382 nan 8.270 nan 0.000 0.435 184 A N 0.513 123.392 122.820 0.098 0.000 1.892 184 A HA -0.234 4.088 4.320 0.003 0.000 0.218 184 A C 2.243 179.839 177.584 0.021 0.000 1.188 184 A CA 2.392 54.455 52.037 0.043 0.000 0.631 184 A CB -0.868 18.149 19.000 0.029 0.000 0.822 184 A HN 0.686 nan 8.150 nan 0.000 0.447 185 S N -2.099 113.636 115.700 0.058 0.000 2.453 185 S HA -0.142 4.329 4.470 0.003 0.000 0.231 185 S C 1.823 176.372 174.600 -0.085 0.000 1.005 185 S CA 1.116 59.310 58.200 -0.009 0.000 0.949 185 S CB -0.726 62.496 63.200 0.037 0.000 0.774 185 S HN 0.678 nan 8.310 nan 0.000 0.510 186 Y N 2.301 122.587 120.300 -0.023 0.000 2.220 186 Y HA 0.013 4.564 4.550 0.002 0.000 0.291 186 Y C 2.260 178.123 175.900 -0.062 0.000 1.129 186 Y CA 1.615 59.696 58.100 -0.032 0.000 1.161 186 Y CB -0.259 38.334 38.460 0.222 0.000 0.997 186 Y HN 0.245 nan 8.280 nan 0.000 0.522 187 E N 0.399 120.464 120.200 -0.225 0.000 2.118 187 E HA -0.234 4.118 4.350 0.003 0.000 0.195 187 E C 2.330 178.726 176.600 -0.339 0.000 0.992 187 E CA 0.901 57.126 56.400 -0.292 0.000 0.804 187 E CB -0.283 29.350 29.700 -0.111 0.000 0.741 187 E HN 0.624 nan 8.360 nan 0.000 0.458 188 A N 1.600 124.243 122.820 -0.296 0.000 1.902 188 A HA -0.196 4.125 4.320 0.003 0.000 0.217 188 A C 2.100 179.434 177.584 -0.416 0.000 1.181 188 A CA 1.137 52.955 52.037 -0.365 0.000 0.623 188 A CB -0.361 18.496 19.000 -0.238 0.000 0.818 188 A HN 0.056 nan 8.150 nan 0.000 0.443 189 R N -0.356 119.928 120.500 -0.360 0.000 2.081 189 R HA -0.145 4.196 4.340 0.003 0.000 0.235 189 R C 2.111 178.228 176.300 -0.305 0.000 1.131 189 R CA 1.681 57.600 56.100 -0.302 0.000 0.960 189 R CB -0.337 29.705 30.300 -0.430 0.000 0.856 189 R HN 0.724 nan 8.270 nan 0.000 0.436 190 E N -0.071 119.862 120.200 -0.446 0.000 2.058 190 E HA -0.208 4.144 4.350 0.003 0.000 0.194 190 E C 2.171 178.636 176.600 -0.224 0.000 0.997 190 E CA 1.171 57.378 56.400 -0.321 0.000 0.801 190 E CB -0.091 29.405 29.700 -0.341 0.000 0.746 190 E HN 0.316 nan 8.360 nan 0.000 0.450 191 R N 0.096 120.432 120.500 -0.273 0.000 2.073 191 R HA -0.124 4.217 4.340 0.003 0.000 0.234 191 R C 2.385 178.565 176.300 -0.201 0.000 1.134 191 R CA 1.313 57.263 56.100 -0.249 0.000 0.952 191 R CB -0.452 29.654 30.300 -0.323 0.000 0.850 191 R HN 0.307 nan 8.270 nan 0.000 0.433 192 H N 0.057 119.040 119.070 -0.146 0.000 2.390 192 H HA -0.091 4.467 4.556 0.002 0.000 0.298 192 H C 2.198 177.445 175.328 -0.135 0.000 1.106 192 H CA 1.481 57.451 56.048 -0.130 0.000 1.297 192 H CB -0.230 29.452 29.762 -0.133 0.000 1.375 192 H HN 0.030 nan 8.280 nan 0.000 0.509 193 V N 0.803 120.693 119.914 -0.039 0.000 2.407 193 V HA -0.143 3.979 4.120 0.003 0.000 0.245 193 V C 2.797 178.793 176.094 -0.163 0.000 1.041 193 V CA 1.246 63.481 62.300 -0.108 0.000 1.040 193 V CB -0.985 30.766 31.823 -0.120 0.000 0.671 193 V HN 0.443 nan 8.190 nan 0.000 0.455 194 A N -0.000 122.737 122.820 -0.138 0.000 1.908 194 A HA -0.276 4.046 4.320 0.003 0.000 0.218 194 A C 2.139 179.652 177.584 -0.117 0.000 1.181 194 A CA 2.077 54.035 52.037 -0.131 0.000 0.627 194 A CB -0.486 18.460 19.000 -0.090 0.000 0.818 194 A HN 0.638 nan 8.150 nan 0.000 0.445 195 E N -0.396 119.753 120.200 -0.085 0.000 2.038 195 E HA -0.233 4.118 4.350 0.003 0.000 0.195 195 E C 2.332 178.890 176.600 -0.071 0.000 1.000 195 E CA 1.498 57.865 56.400 -0.054 0.000 0.803 195 E CB -0.238 29.453 29.700 -0.015 0.000 0.750 195 E HN 0.587 nan 8.360 nan 0.000 0.448 196 R N 0.590 121.028 120.500 -0.103 0.000 2.083 196 R HA -0.141 4.201 4.340 0.003 0.000 0.237 196 R C 2.564 178.734 176.300 -0.216 0.000 1.137 196 R CA 1.259 57.282 56.100 -0.128 0.000 0.951 196 R CB -0.528 29.676 30.300 -0.160 0.000 0.851 196 R HN 0.203 nan 8.270 nan 0.000 0.434 197 L N 0.489 121.478 121.223 -0.390 0.000 2.046 197 L HA -0.168 4.174 4.340 0.003 0.000 0.208 197 L C 2.500 179.279 176.870 -0.152 0.000 1.077 197 L CA 0.774 55.282 54.840 -0.554 0.000 0.747 197 L CB -0.618 41.025 42.059 -0.693 0.000 0.896 197 L HN 0.196 nan 8.230 nan 0.000 0.432 198 L N 0.183 121.356 121.223 -0.084 0.000 2.046 198 L HA -0.212 4.130 4.340 0.003 0.000 0.208 198 L C 2.520 179.412 176.870 0.037 0.000 1.077 198 L CA 1.662 56.505 54.840 0.005 0.000 0.747 198 L CB -0.544 41.517 42.059 0.003 0.000 0.896 198 L HN 0.215 nan 8.230 nan 0.000 0.432 199 M N -1.893 117.718 119.600 0.019 0.000 2.159 199 M HA -0.247 4.234 4.480 0.003 0.000 0.263 199 M C 2.290 178.625 176.300 0.059 0.000 1.063 199 M CA 1.781 57.098 55.300 0.029 0.000 1.110 199 M CB -0.487 32.121 32.600 0.013 0.000 1.374 199 M HN 0.414 nan 8.290 nan 0.000 0.411 200 H N 0.031 119.117 119.070 0.026 0.000 2.403 200 H HA -0.074 4.483 4.556 0.003 0.000 0.298 200 H C 1.943 177.351 175.328 0.133 0.000 1.059 200 H CA 1.535 57.657 56.048 0.123 0.000 1.363 200 H CB -0.014 29.900 29.762 0.255 0.000 1.410 200 H HN 0.452 nan 8.280 nan 0.000 0.528 201 L N 1.495 122.873 121.223 0.258 0.000 2.056 201 L HA -0.092 4.249 4.340 0.003 0.000 0.207 201 L C 2.121 179.047 176.870 0.092 0.000 1.078 201 L CA 1.637 56.591 54.840 0.191 0.000 0.749 201 L CB -0.584 41.568 42.059 0.154 0.000 0.901 201 L HN 0.156 nan 8.230 nan 0.000 0.433 202 E N -0.379 119.860 120.200 0.065 0.000 2.051 202 E HA -0.233 4.119 4.350 0.003 0.000 0.192 202 E C 1.883 178.484 176.600 0.002 0.000 0.991 202 E CA 1.636 58.056 56.400 0.032 0.000 0.799 202 E CB -0.108 29.610 29.700 0.030 0.000 0.748 202 E HN 0.650 nan 8.360 nan 0.000 0.449 203 E N 0.682 120.868 120.200 -0.022 0.000 1.997 203 E HA -0.146 4.206 4.350 0.003 0.000 0.201 203 E C 0.837 177.385 176.600 -0.087 0.000 1.011 203 E CA 0.924 57.289 56.400 -0.058 0.000 0.847 203 E CB -0.139 29.481 29.700 -0.133 0.000 0.787 203 E HN 0.172 nan 8.360 nan 0.000 0.472 204 M N 1.959 121.482 119.600 -0.128 0.000 3.422 204 M HA 0.024 4.505 4.480 0.003 0.000 0.248 204 M C 0.170 176.307 176.300 -0.272 0.000 1.433 204 M CA -0.008 55.155 55.300 -0.228 0.000 1.592 204 M CB 0.333 32.878 32.600 -0.092 0.000 1.078 204 M HN 0.154 nan 8.290 nan 0.000 0.578 205 Q N -1.402 118.195 119.800 -0.338 0.000 2.211 205 Q HA 0.026 4.368 4.340 0.003 0.000 0.242 205 Q C 1.143 177.024 176.000 -0.198 0.000 0.825 205 Q CA 0.667 56.352 55.803 -0.196 0.000 0.951 205 Q CB -0.616 28.090 28.738 -0.054 0.000 1.130 205 Q HN 0.685 nan 8.270 nan 0.000 0.496 206 H N 0.393 119.476 119.070 0.021 0.000 2.539 206 H HA -0.015 4.542 4.556 0.002 0.000 0.292 206 H C 1.128 176.460 175.328 0.007 0.000 1.069 206 H CA 1.706 57.761 56.048 0.011 0.000 1.244 206 H CB -1.034 28.732 29.762 0.006 0.000 1.365 206 H HN 0.394 nan 8.280 nan 0.000 0.575 207 T N -2.302 112.258 114.554 0.011 0.000 3.081 207 T HA 0.162 4.513 4.350 0.003 0.000 0.255 207 T C 1.913 176.620 174.700 0.013 0.000 1.113 207 T CA 0.336 62.480 62.100 0.073 0.000 1.082 207 T CB -0.237 68.638 68.868 0.011 0.000 0.939 207 T HN 0.365 nan 8.240 nan 0.000 0.506 208 I N 1.131 121.696 120.570 -0.008 0.000 2.142 208 I HA -0.050 4.122 4.170 0.003 0.000 0.240 208 I C 1.423 177.541 176.117 0.002 0.000 1.078 208 I CA 0.884 62.181 61.300 -0.005 0.000 1.343 208 I CB -0.087 37.915 38.000 0.002 0.000 1.046 208 I HN 0.311 nan 8.210 nan 0.000 0.405 209 S N -2.054 113.656 115.700 0.016 0.000 2.565 209 S HA 0.186 4.657 4.470 0.003 0.000 0.269 209 S C 0.448 175.062 174.600 0.024 0.000 1.153 209 S CA -0.065 58.143 58.200 0.013 0.000 0.835 209 S CB 1.516 64.718 63.200 0.004 0.000 1.122 209 S HN 0.256 nan 8.310 nan 0.000 0.462 210 T N 0.672 115.235 114.554 0.015 0.000 2.737 210 T HA -0.047 4.305 4.350 0.003 0.000 0.265 210 T C 0.560 175.266 174.700 0.010 0.000 1.038 210 T CA 1.534 63.642 62.100 0.014 0.000 1.144 210 T CB -0.704 68.167 68.868 0.004 0.000 0.866 210 T HN 0.629 nan 8.240 nan 0.000 0.434 211 D N 1.858 122.260 120.400 0.003 0.000 2.419 211 D HA -0.045 4.597 4.640 0.003 0.000 0.281 211 D C 1.112 177.414 176.300 0.003 0.000 1.398 211 D CA 0.320 54.319 54.000 -0.002 0.000 1.047 211 D CB 0.289 41.083 40.800 -0.010 0.000 1.115 211 D HN 0.559 nan 8.370 nan 0.000 0.540 212 E N 2.474 122.678 120.200 0.006 0.000 2.171 212 E HA -0.256 4.096 4.350 0.003 0.000 0.197 212 E C 1.429 178.032 176.600 0.006 0.000 0.997 212 E CA 0.946 57.353 56.400 0.012 0.000 0.810 212 E CB 0.205 29.912 29.700 0.011 0.000 0.738 212 E HN 0.668 nan 8.360 nan 0.000 0.467 213 E N 1.079 121.276 120.200 -0.004 0.000 2.107 213 E HA -0.203 4.149 4.350 0.003 0.000 0.191 213 E C 1.984 178.573 176.600 -0.019 0.000 0.982 213 E CA 1.089 57.482 56.400 -0.012 0.000 0.809 213 E CB 0.133 29.822 29.700 -0.020 0.000 0.756 213 E HN -0.039 nan 8.360 nan 0.000 0.459 214 K N 0.881 121.269 120.400 -0.019 0.000 1.973 214 K HA -0.150 4.172 4.320 0.003 0.000 0.212 214 K C 2.166 178.758 176.600 -0.013 0.000 1.047 214 K CA 2.362 58.634 56.287 -0.026 0.000 0.937 214 K CB -0.605 31.882 32.500 -0.021 0.000 0.721 214 K HN 0.141 nan 8.250 nan 0.000 0.440 215 S N -0.065 115.636 115.700 0.001 0.000 2.420 215 S HA -0.164 4.307 4.470 0.003 0.000 0.237 215 S C 2.114 176.723 174.600 0.016 0.000 1.023 215 S CA 1.131 59.339 58.200 0.012 0.000 0.991 215 S CB -0.649 62.565 63.200 0.023 0.000 0.792 215 S HN 0.448 nan 8.310 nan 0.000 0.488 216 A N 1.238 124.065 122.820 0.012 0.000 2.030 216 A HA 0.644 4.965 4.320 0.003 0.000 0.215 216 A C 2.395 179.987 177.584 0.014 0.000 1.164 216 A CA 0.913 52.960 52.037 0.017 0.000 0.697 216 A CB -1.009 17.999 19.000 0.014 0.000 0.827 216 A HN 0.772 nan 8.150 nan 0.000 0.457 217 A N -0.400 122.416 122.820 -0.007 0.000 1.968 217 A HA 0.100 4.422 4.320 0.003 0.000 0.217 217 A C 2.130 179.710 177.584 -0.007 0.000 1.169 217 A CA 1.552 53.573 52.037 -0.026 0.000 0.638 217 A CB -0.625 18.328 19.000 -0.078 0.000 0.812 217 A HN 0.289 nan 8.150 nan 0.000 0.446 218 V N -0.448 119.468 119.914 0.004 0.000 2.270 218 V HA -0.204 3.918 4.120 0.003 0.000 0.245 218 V C 2.582 178.714 176.094 0.065 0.000 1.043 218 V CA 1.990 64.308 62.300 0.030 0.000 1.014 218 V CB -0.725 31.114 31.823 0.026 0.000 0.645 218 V HN 0.360 nan 8.190 nan 0.000 0.447 219 V N 0.776 120.725 119.914 0.058 0.000 2.295 219 V HA -0.236 3.885 4.120 0.003 0.000 0.246 219 V C 2.294 178.444 176.094 0.093 0.000 1.049 219 V CA 2.111 64.454 62.300 0.072 0.000 1.024 219 V CB -0.887 30.969 31.823 0.054 0.000 0.648 219 V HN 0.574 nan 8.190 nan 0.000 0.447 220 N N 0.512 119.264 118.700 0.086 0.000 2.223 220 N HA -0.102 4.640 4.740 0.003 0.000 0.185 220 N C 1.868 177.486 175.510 0.179 0.000 1.016 220 N CA 1.560 54.675 53.050 0.107 0.000 0.863 220 N CB -0.327 38.209 38.487 0.082 0.000 0.983 220 N HN 0.516 nan 8.380 nan 0.000 0.429 221 A N 1.049 123.990 122.820 0.202 0.000 1.930 221 A HA -0.003 4.318 4.320 0.003 0.000 0.217 221 A C 2.299 180.128 177.584 0.408 0.000 1.175 221 A CA 0.739 52.987 52.037 0.352 0.000 0.627 221 A CB -0.432 18.680 19.000 0.186 0.000 0.815 221 A HN 0.167 nan 8.150 nan 0.000 0.443 222 I N -0.660 120.061 120.570 0.252 0.000 2.333 222 I HA -0.106 4.066 4.170 0.003 0.000 0.246 222 I C 2.677 178.938 176.117 0.240 0.000 1.106 222 I CA 0.903 62.353 61.300 0.250 0.000 1.411 222 I CB -0.479 37.622 38.000 0.169 0.000 1.082 222 I HN 0.390 nan 8.210 nan 0.000 0.420 223 G N 1.274 110.180 108.800 0.178 0.000 2.433 223 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 223 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 223 G C 1.613 176.595 174.900 0.138 0.000 1.186 223 G CA 0.762 45.939 45.100 0.129 0.000 0.779 223 G HN 0.247 nan 8.290 nan 0.000 0.543 224 L N -0.278 121.047 121.223 0.170 0.000 1.978 224 L HA -0.169 4.173 4.340 0.003 0.000 0.218 224 L C 2.494 179.454 176.870 0.149 0.000 1.075 224 L CA 2.248 57.165 54.840 0.130 0.000 0.767 224 L CB -1.175 40.947 42.059 0.107 0.000 0.890 224 L HN 0.305 nan 8.230 nan 0.000 0.434 225 Y N -0.802 119.587 120.300 0.149 0.000 2.165 225 Y HA -0.274 4.277 4.550 0.003 0.000 0.286 225 Y C 2.501 178.483 175.900 0.137 0.000 1.155 225 Y CA 2.119 60.305 58.100 0.143 0.000 1.164 225 Y CB -0.207 38.392 38.460 0.231 0.000 0.978 225 Y HN 0.219 nan 8.280 nan 0.000 0.513 226 M N -0.132 119.530 119.600 0.103 0.000 2.108 226 M HA -0.243 4.238 4.480 0.003 0.000 0.261 226 M C 2.350 178.612 176.300 -0.064 0.000 1.066 226 M CA 1.763 57.062 55.300 -0.001 0.000 1.107 226 M CB -1.235 31.398 32.600 0.056 0.000 1.356 226 M HN 0.296 nan 8.290 nan 0.000 0.406 227 R N -0.676 119.813 120.500 -0.018 0.000 2.117 227 R HA -0.221 4.121 4.340 0.003 0.000 0.243 227 R C 2.318 178.576 176.300 -0.069 0.000 1.143 227 R CA 1.547 57.628 56.100 -0.032 0.000 0.968 227 R CB -0.531 29.771 30.300 0.003 0.000 0.863 227 R HN 0.455 nan 8.270 nan 0.000 0.444 228 H N 0.358 119.311 119.070 -0.195 0.000 2.521 228 H HA -0.048 4.509 4.556 0.003 0.000 0.286 228 H C 1.059 176.234 175.328 -0.255 0.000 1.034 228 H CA 1.026 56.939 56.048 -0.226 0.000 1.278 228 H CB 0.204 29.799 29.762 -0.278 0.000 1.386 228 H HN 0.276 nan 8.280 nan 0.000 0.567 229 L N -0.469 120.615 121.223 -0.232 0.000 2.769 229 L HA 0.215 4.557 4.340 0.003 0.000 0.240 229 L C 1.286 178.051 176.870 -0.175 0.000 1.163 229 L CA 0.428 55.144 54.840 -0.208 0.000 0.962 229 L CB 0.566 42.521 42.059 -0.174 0.000 1.258 229 L HN 0.411 nan 8.230 nan 0.000 0.513 230 G N 0.731 109.430 108.800 -0.168 0.000 2.137 230 G HA2 -0.226 3.736 3.960 0.003 0.000 0.237 230 G HA3 -0.226 3.736 3.960 0.003 0.000 0.237 230 G C -0.073 174.756 174.900 -0.119 0.000 1.002 230 G CA -0.004 45.012 45.100 -0.140 0.000 0.702 230 G HN 0.124 nan 8.290 nan 0.000 0.515 231 V N 1.090 120.946 119.914 -0.098 0.000 2.357 231 V HA 0.743 4.864 4.120 0.003 0.000 0.284 231 V C 0.462 176.530 176.094 -0.043 0.000 1.018 231 V CA -0.624 61.631 62.300 -0.075 0.000 0.841 231 V CB 1.336 33.120 31.823 -0.067 0.000 0.991 231 V HN 0.454 nan 8.190 nan 0.000 0.437 232 R N 2.161 122.641 120.500 -0.034 0.000 2.808 232 R HA 0.743 5.085 4.340 0.003 0.000 0.272 232 R C -0.359 175.937 176.300 -0.007 0.000 0.995 232 R CA -0.775 55.316 56.100 -0.014 0.000 0.917 232 R CB 2.432 32.723 30.300 -0.015 0.000 1.217 232 R HN 0.743 nan 8.270 nan 0.000 0.471 233 T N 0.000 114.555 114.554 0.002 0.000 3.816 233 T HA 0.000 4.352 4.350 0.003 0.000 0.228 233 T CA 0.000 62.102 62.100 0.004 0.000 1.349 233 T CB 0.000 68.874 68.868 0.010 0.000 0.612 233 T HN 0.000 nan 8.240 nan 0.000 0.658