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 3ly2_1_A DATA FIRST_RESID 141 DATA SEQUENCE SSGLVPRGSH MSISRFGVNT ENEDHLAKEL EDLNKWGLNI FNVAGYSHNR DATA SEQUENCE PLTCIMYAIF QERDLLKTFR ISSDTFITYM MTLEDHYHSD VAYHNSLHAA DATA SEQUENCE DVAQSTHVLL STPALDAVFT DLEILAAIFA AAIHDVDHPG VSNQFLINTN DATA SEQUENCE SELALMYNDE SVLENHHLAV GFKLLQEEHC DIFMNLTKKQ RQTLRKMVID DATA SEQUENCE MVLATDMSKH MSLLADLKTM VETKKVTSSG VLLLDNYTDR IQVLRNMVHC DATA SEQUENCE ADLSNPTKSL ELYRQWTDRI MEEFFQQGDK ERERGMEISP MCDKHTASVE DATA SEQUENCE KSQVGFIDYI VHPLWETWAD LVQPDAQDIL DTLEDNRNWY QSMIP 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.600 174.600 -0.001 0.000 1.055 141 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 141 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 142 S N -0.314 115.396 115.700 0.017 0.000 2.584 142 S HA 0.543 5.012 4.470 -0.001 0.000 0.273 142 S C 1.477 176.096 174.600 0.032 0.000 1.311 142 S CA 0.506 58.722 58.200 0.026 0.000 1.034 142 S CB 0.566 63.794 63.200 0.045 0.000 0.939 142 S HN 1.709 nan 8.310 nan 0.000 0.513 143 G N 3.030 111.843 108.800 0.022 0.000 2.776 143 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.209 143 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.209 143 G C 0.851 175.764 174.900 0.022 0.000 1.145 143 G CA 0.132 45.239 45.100 0.013 0.000 0.791 143 G HN 0.599 nan 8.290 nan 0.000 0.530 144 L N 0.471 121.734 121.223 0.067 0.000 2.558 144 L HA 0.257 4.596 4.340 -0.001 0.000 0.225 144 L C 1.101 178.036 176.870 0.109 0.000 1.128 144 L CA 0.220 55.132 54.840 0.120 0.000 0.868 144 L CB 0.204 42.409 42.059 0.243 0.000 1.006 144 L HN 0.162 nan 8.230 nan 0.000 0.454 145 V N -5.071 114.898 119.914 0.092 0.000 3.001 145 V HA 0.699 4.818 4.120 -0.001 0.000 0.314 145 V C -2.596 173.497 176.094 -0.002 0.000 1.099 145 V CA -2.413 59.938 62.300 0.086 0.000 0.989 145 V CB 1.479 33.452 31.823 0.250 0.000 1.040 145 V HN -0.159 nan 8.190 nan 0.000 0.434 146 P HA 0.308 nan 4.420 nan 0.000 0.268 146 P C 0.026 177.330 177.300 0.006 0.000 1.208 146 P CA 0.410 63.498 63.100 -0.019 0.000 0.777 146 P CB 0.177 31.880 31.700 0.004 0.000 0.875 147 R N 1.824 122.321 120.500 -0.005 0.000 2.585 147 R HA 0.378 4.717 4.340 -0.001 0.000 0.275 147 R C 1.498 177.798 176.300 -0.001 0.000 1.018 147 R CA 0.396 56.492 56.100 -0.005 0.000 1.072 147 R CB -1.768 28.528 30.300 -0.008 0.000 0.953 147 R HN 0.964 nan 8.270 nan 0.000 0.419 148 G N 0.485 109.274 108.800 -0.018 0.000 2.189 148 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.267 148 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.267 148 G C 0.660 175.535 174.900 -0.042 0.000 0.975 148 G CA 0.964 46.044 45.100 -0.034 0.000 0.644 148 G HN 1.737 nan 8.290 nan 0.000 0.537 149 S N -0.678 115.019 115.700 -0.005 0.000 2.580 149 S HA 0.495 4.964 4.470 -0.001 0.000 0.274 149 S C 1.283 175.874 174.600 -0.016 0.000 1.329 149 S CA -0.153 58.081 58.200 0.055 0.000 1.036 149 S CB 0.440 63.716 63.200 0.126 0.000 0.919 149 S HN 0.325 nan 8.310 nan 0.000 0.515 150 H N 2.401 121.520 119.070 0.082 0.000 2.553 150 H HA 0.112 4.667 4.556 -0.001 0.000 0.265 150 H C 0.483 175.865 175.328 0.090 0.000 0.964 150 H CA 0.012 56.103 56.048 0.072 0.000 1.156 150 H CB 0.103 29.899 29.762 0.057 0.000 1.411 150 H HN 0.476 nan 8.280 nan 0.000 0.558 151 M N 1.845 121.576 119.600 0.218 0.000 2.260 151 M HA -0.041 4.438 4.480 -0.001 0.000 0.348 151 M C 0.288 176.697 176.300 0.182 0.000 1.342 151 M CA 0.236 55.667 55.300 0.219 0.000 1.040 151 M CB 0.441 33.220 32.600 0.298 0.000 1.810 151 M HN -0.108 nan 8.290 nan 0.000 0.453 152 S N 4.996 120.771 115.700 0.125 0.000 2.480 152 S HA 0.388 4.857 4.470 -0.001 0.000 0.286 152 S C 1.298 175.841 174.600 -0.094 0.000 1.180 152 S CA -0.778 57.441 58.200 0.032 0.000 1.075 152 S CB 0.148 63.349 63.200 0.003 0.000 0.996 152 S HN 0.771 nan 8.310 nan 0.000 0.487 153 I N 3.537 123.988 120.570 -0.199 0.000 2.700 153 I HA -0.039 4.130 4.170 -0.001 0.000 0.261 153 I C 1.838 177.512 176.117 -0.739 0.000 1.219 153 I CA 1.580 62.469 61.300 -0.686 0.000 1.463 153 I CB -0.538 37.247 38.000 -0.359 0.000 1.092 153 I HN 0.641 nan 8.210 nan 0.000 0.452 154 S N 1.220 116.720 115.700 -0.333 0.000 2.453 154 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 154 S C 2.182 176.666 174.600 -0.194 0.000 1.005 154 S CA 0.666 58.735 58.200 -0.219 0.000 0.949 154 S CB -0.571 62.563 63.200 -0.110 0.000 0.774 154 S HN 0.627 nan 8.310 nan 0.000 0.510 155 R N 1.179 121.572 120.500 -0.178 0.000 2.096 155 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 155 R C 1.024 177.338 176.300 0.024 0.000 1.127 155 R CA 1.593 57.667 56.100 -0.043 0.000 0.968 155 R CB -0.332 29.998 30.300 0.049 0.000 0.861 155 R HN 0.692 nan 8.270 nan 0.000 0.440 156 F N -1.395 118.554 119.950 -0.002 0.000 2.916 156 F HA 0.524 5.050 4.527 -0.001 0.000 0.294 156 F C 0.726 176.553 175.800 0.045 0.000 1.189 156 F CA -0.285 57.713 58.000 -0.004 0.000 1.369 156 F CB 0.326 39.307 39.000 -0.032 0.000 0.961 156 F HN 0.106 nan 8.300 nan 0.000 0.508 157 G N 0.324 109.126 108.800 0.005 0.000 2.143 157 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.248 157 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.248 157 G C -0.321 174.682 174.900 0.172 0.000 0.991 157 G CA 0.074 45.236 45.100 0.103 0.000 0.689 157 G HN 0.463 nan 8.290 nan 0.000 0.522 158 V N 1.026 120.911 119.914 -0.048 0.000 2.398 158 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 158 V C 0.194 176.284 176.094 -0.007 0.000 1.026 158 V CA -1.344 60.953 62.300 -0.005 0.000 0.868 158 V CB 1.579 33.355 31.823 -0.078 0.000 0.982 158 V HN 0.293 nan 8.190 nan 0.000 0.443 159 N N 2.291 121.026 118.700 0.058 0.000 2.476 159 N HA 0.305 5.045 4.740 -0.001 0.000 0.275 159 N C 1.263 176.771 175.510 -0.003 0.000 1.190 159 N CA -0.351 52.725 53.050 0.043 0.000 0.977 159 N CB 1.508 40.047 38.487 0.087 0.000 1.200 159 N HN 0.610 nan 8.380 nan 0.000 0.515 160 T N 0.824 115.370 114.554 -0.014 0.000 2.833 160 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 160 T C 1.086 175.755 174.700 -0.052 0.000 1.054 160 T CA 1.366 63.444 62.100 -0.036 0.000 1.135 160 T CB -0.061 68.789 68.868 -0.031 0.000 0.869 160 T HN 0.511 nan 8.240 nan 0.000 0.466 161 E N 1.657 121.840 120.200 -0.028 0.000 2.209 161 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 161 E C 1.645 178.205 176.600 -0.066 0.000 0.993 161 E CA 0.812 57.191 56.400 -0.034 0.000 0.819 161 E CB -0.092 29.619 29.700 0.017 0.000 0.745 161 E HN 0.406 nan 8.360 nan 0.000 0.477 162 N N -0.021 118.649 118.700 -0.050 0.000 2.184 162 N HA 0.002 4.741 4.740 -0.001 0.000 0.206 162 N C 0.938 176.333 175.510 -0.191 0.000 1.151 162 N CA 0.061 53.047 53.050 -0.107 0.000 0.878 162 N CB 0.482 38.997 38.487 0.047 0.000 1.014 162 N HN 0.231 nan 8.380 nan 0.000 0.512 163 E N 1.337 121.455 120.200 -0.137 0.000 2.058 163 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 163 E C 0.439 176.953 176.600 -0.142 0.000 0.997 163 E CA 1.328 57.666 56.400 -0.104 0.000 0.801 163 E CB 0.282 29.939 29.700 -0.073 0.000 0.746 163 E HN 0.155 nan 8.360 nan 0.000 0.450 164 D N -0.419 119.853 120.400 -0.213 0.000 2.097 164 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 164 D C 1.922 178.089 176.300 -0.220 0.000 0.984 164 D CA 0.937 54.810 54.000 -0.212 0.000 0.826 164 D CB -0.493 40.153 40.800 -0.255 0.000 0.973 164 D HN 0.312 nan 8.370 nan 0.000 0.460 165 H N 0.202 119.077 119.070 -0.324 0.000 2.352 165 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 165 H C 2.198 177.227 175.328 -0.498 0.000 1.097 165 H CA 0.715 56.454 56.048 -0.515 0.000 1.311 165 H CB -0.575 28.551 29.762 -1.060 0.000 1.377 165 H HN 0.130 nan 8.280 nan 0.000 0.504 166 L N 0.814 121.822 121.223 -0.358 0.000 2.056 166 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 166 L C 2.485 179.366 176.870 0.018 0.000 1.078 166 L CA 1.869 56.667 54.840 -0.071 0.000 0.749 166 L CB -0.982 41.090 42.059 0.022 0.000 0.901 166 L HN 0.164 nan 8.230 nan 0.000 0.433 167 A N -0.517 122.296 122.820 -0.012 0.000 1.972 167 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 167 A C 2.458 180.055 177.584 0.022 0.000 1.169 167 A CA 1.951 53.996 52.037 0.013 0.000 0.635 167 A CB -0.627 18.369 19.000 -0.006 0.000 0.810 167 A HN 0.545 nan 8.150 nan 0.000 0.446 168 K N -0.509 119.899 120.400 0.014 0.000 2.025 168 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 168 K C 2.014 178.653 176.600 0.064 0.000 1.049 168 K CA 1.646 57.955 56.287 0.037 0.000 0.933 168 K CB -0.153 32.374 32.500 0.046 0.000 0.714 168 K HN 0.347 nan 8.250 nan 0.000 0.438 169 E N 0.985 121.238 120.200 0.089 0.000 2.085 169 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 169 E C 1.707 178.366 176.600 0.097 0.000 0.994 169 E CA 1.162 57.634 56.400 0.119 0.000 0.801 169 E CB -0.117 29.698 29.700 0.191 0.000 0.743 169 E HN 0.338 nan 8.360 nan 0.000 0.453 170 L N 0.643 121.917 121.223 0.087 0.000 2.622 170 L HA -0.050 4.289 4.340 -0.001 0.000 0.233 170 L C 1.557 178.467 176.870 0.068 0.000 1.156 170 L CA 0.599 55.485 54.840 0.076 0.000 0.866 170 L CB -0.314 41.786 42.059 0.068 0.000 0.980 170 L HN 0.178 nan 8.230 nan 0.000 0.448 171 E N -0.164 120.074 120.200 0.064 0.000 2.427 171 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 171 E C 0.587 177.230 176.600 0.073 0.000 1.028 171 E CA 0.443 56.878 56.400 0.060 0.000 0.864 171 E CB 0.154 29.884 29.700 0.050 0.000 0.813 171 E HN 0.428 nan 8.360 nan 0.000 0.514 172 D N 0.309 120.758 120.400 0.082 0.000 2.363 172 D HA 0.004 4.644 4.640 -0.001 0.000 0.214 172 D C 1.533 177.902 176.300 0.115 0.000 1.093 172 D CA -0.073 53.983 54.000 0.094 0.000 0.837 172 D CB 0.361 41.214 40.800 0.088 0.000 0.948 172 D HN 0.078 nan 8.370 nan 0.000 0.507 173 L N 1.180 122.472 121.223 0.116 0.000 2.051 173 L HA -0.183 4.156 4.340 -0.001 0.000 0.214 173 L C 1.043 178.060 176.870 0.246 0.000 1.076 173 L CA 1.678 56.605 54.840 0.145 0.000 0.758 173 L CB -0.302 41.821 42.059 0.106 0.000 0.890 173 L HN -0.064 nan 8.230 nan 0.000 0.433 174 N N -0.161 118.672 118.700 0.221 0.000 2.313 174 N HA 0.072 4.811 4.740 -0.001 0.000 0.207 174 N C -0.387 175.216 175.510 0.154 0.000 1.141 174 N CA 0.302 53.470 53.050 0.197 0.000 0.830 174 N CB 0.108 38.679 38.487 0.140 0.000 1.008 174 N HN 0.486 nan 8.380 nan 0.000 0.481 175 K N -1.091 119.414 120.400 0.175 0.000 2.267 175 K HA 0.190 4.509 4.320 -0.001 0.000 0.246 175 K C 0.235 176.994 176.600 0.267 0.000 0.954 175 K CA -0.822 55.583 56.287 0.196 0.000 0.824 175 K CB 1.969 34.558 32.500 0.150 0.000 1.167 175 K HN 0.003 nan 8.250 nan 0.000 0.431 176 W N 1.708 123.032 121.300 0.041 0.000 2.392 176 W HA -0.096 4.563 4.660 -0.001 0.000 0.279 176 W C 1.120 177.663 176.519 0.040 0.000 1.225 176 W CA 1.603 58.967 57.345 0.030 0.000 1.233 176 W CB 0.311 29.771 29.460 -0.001 0.000 1.122 176 W HN 0.921 nan 8.180 nan 0.000 0.561 177 G N 0.907 109.828 108.800 0.202 0.000 2.679 177 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.212 177 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.212 177 G C 0.544 175.481 174.900 0.061 0.000 1.137 177 G CA -0.384 44.779 45.100 0.104 0.000 0.787 177 G HN 0.129 nan 8.290 nan 0.000 0.534 178 L N 0.860 122.117 121.223 0.058 0.000 2.559 178 L HA 0.074 4.414 4.340 -0.001 0.000 0.282 178 L C -0.044 176.853 176.870 0.045 0.000 1.232 178 L CA -0.138 54.735 54.840 0.054 0.000 0.885 178 L CB 0.521 42.614 42.059 0.057 0.000 1.131 178 L HN 0.007 nan 8.230 nan 0.000 0.498 179 N N 4.695 123.433 118.700 0.064 0.000 2.589 179 N HA 0.055 4.794 4.740 -0.001 0.000 0.232 179 N C 0.660 176.210 175.510 0.065 0.000 1.015 179 N CA -0.298 52.802 53.050 0.085 0.000 0.931 179 N CB 0.980 39.511 38.487 0.074 0.000 1.150 179 N HN 0.771 nan 8.380 nan 0.000 0.512 180 I N 3.645 124.230 120.570 0.026 0.000 2.614 180 I HA -0.069 4.100 4.170 -0.001 0.000 0.258 180 I C 1.098 177.094 176.117 -0.202 0.000 1.189 180 I CA 1.122 62.367 61.300 -0.091 0.000 1.462 180 I CB -0.155 37.769 38.000 -0.127 0.000 1.092 180 I HN 0.425 nan 8.210 nan 0.000 0.442 181 F N 0.506 120.370 119.950 -0.142 0.000 2.186 181 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 181 F C 2.303 177.975 175.800 -0.213 0.000 1.090 181 F CA 1.209 59.082 58.000 -0.211 0.000 1.307 181 F CB -0.790 38.041 39.000 -0.283 0.000 1.019 181 F HN 0.148 nan 8.300 nan 0.000 0.489 182 N N 0.252 118.940 118.700 -0.019 0.000 2.171 182 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 182 N C 2.142 177.534 175.510 -0.197 0.000 1.021 182 N CA 1.190 54.116 53.050 -0.207 0.000 0.854 182 N CB -0.820 37.624 38.487 -0.072 0.000 0.994 182 N HN 0.094 nan 8.380 nan 0.000 0.426 183 V N 1.832 121.749 119.914 0.005 0.000 2.332 183 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 183 V C 2.460 178.570 176.094 0.028 0.000 1.055 183 V CA 1.897 64.251 62.300 0.090 0.000 1.038 183 V CB -1.029 30.831 31.823 0.062 0.000 0.651 183 V HN 0.302 nan 8.190 nan 0.000 0.450 184 A N 0.488 123.270 122.820 -0.063 0.000 1.902 184 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 184 A C 2.425 179.957 177.584 -0.085 0.000 1.181 184 A CA 1.944 53.936 52.037 -0.074 0.000 0.623 184 A CB -1.218 17.703 19.000 -0.132 0.000 0.818 184 A HN 0.540 nan 8.150 nan 0.000 0.443 185 G N -1.998 106.693 108.800 -0.182 0.000 2.422 185 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 185 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 185 G C 1.153 175.926 174.900 -0.211 0.000 1.140 185 G CA 0.962 45.908 45.100 -0.257 0.000 0.775 185 G HN 0.540 nan 8.290 nan 0.000 0.545 186 Y N 1.015 121.299 120.300 -0.027 0.000 2.471 186 Y HA 0.237 4.787 4.550 -0.001 0.000 0.286 186 Y C 1.719 177.617 175.900 -0.003 0.000 1.188 186 Y CA -0.211 57.882 58.100 -0.013 0.000 1.286 186 Y CB 0.117 38.601 38.460 0.040 0.000 1.072 186 Y HN 0.241 nan 8.280 nan 0.000 0.517 187 S N -2.702 113.070 115.700 0.120 0.000 2.901 187 S HA 0.194 4.663 4.470 -0.001 0.000 0.248 187 S C -0.485 174.211 174.600 0.159 0.000 1.021 187 S CA -0.579 57.713 58.200 0.153 0.000 1.090 187 S CB -1.066 62.256 63.200 0.203 0.000 1.039 187 S HN 0.478 nan 8.310 nan 0.000 0.514 188 H N 1.565 120.669 119.070 0.056 0.000 2.690 188 H HA -0.194 4.361 4.556 -0.001 0.000 0.309 188 H C 0.406 175.743 175.328 0.016 0.000 1.138 188 H CA 1.003 57.068 56.048 0.028 0.000 1.142 188 H CB -1.854 27.922 29.762 0.023 0.000 1.410 188 H HN 0.777 nan 8.280 nan 0.000 0.409 189 N N 0.041 118.779 118.700 0.064 0.000 2.727 189 N HA -0.190 4.549 4.740 -0.001 0.000 0.251 189 N C -1.026 174.500 175.510 0.028 0.000 1.040 189 N CA 0.884 53.948 53.050 0.024 0.000 0.712 189 N CB -0.147 38.350 38.487 0.016 0.000 0.912 189 N HN 0.441 nan 8.380 nan 0.000 0.545 190 R N 0.193 120.719 120.500 0.043 0.000 2.701 190 R HA 0.244 4.584 4.340 -0.001 0.000 0.281 190 R C -1.945 174.367 176.300 0.021 0.000 1.367 190 R CA -0.962 55.158 56.100 0.033 0.000 1.510 190 R CB 0.850 31.201 30.300 0.085 0.000 1.306 190 R HN 0.322 nan 8.270 nan 0.000 0.682 191 P HA -0.134 nan 4.420 nan 0.000 0.221 191 P C 1.322 178.584 177.300 -0.064 0.000 1.150 191 P CA 0.470 63.545 63.100 -0.042 0.000 0.800 191 P CB 0.521 32.161 31.700 -0.099 0.000 0.787 192 L N 0.494 121.649 121.223 -0.113 0.000 2.005 192 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 192 L C 2.330 179.138 176.870 -0.103 0.000 1.072 192 L CA 2.375 57.129 54.840 -0.143 0.000 0.744 192 L CB -1.754 40.169 42.059 -0.227 0.000 0.895 192 L HN -0.100 nan 8.230 nan 0.000 0.433 193 T N -1.273 113.215 114.554 -0.111 0.000 2.746 193 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 193 T C 2.045 176.689 174.700 -0.094 0.000 1.039 193 T CA 1.560 63.572 62.100 -0.145 0.000 1.142 193 T CB -0.882 67.900 68.868 -0.143 0.000 0.866 193 T HN 0.609 nan 8.240 nan 0.000 0.444 194 C N 0.671 119.960 119.300 -0.018 0.000 2.436 194 C HA -0.008 4.451 4.460 -0.001 0.000 0.277 194 C C 2.547 177.574 174.990 0.062 0.000 1.241 194 C CA 0.341 59.386 59.018 0.044 0.000 1.721 194 C CB -1.271 26.566 27.740 0.162 0.000 2.043 194 C HN 0.522 nan 8.230 nan 0.000 0.472 195 I N 0.627 121.222 120.570 0.041 0.000 2.315 195 I HA -0.114 4.055 4.170 -0.001 0.000 0.248 195 I C 2.305 178.466 176.117 0.073 0.000 1.117 195 I CA 1.657 62.981 61.300 0.039 0.000 1.404 195 I CB -0.374 37.629 38.000 0.005 0.000 1.071 195 I HN 0.263 nan 8.210 nan 0.000 0.419 196 M N -1.193 118.471 119.600 0.106 0.000 2.159 196 M HA -0.231 4.248 4.480 -0.001 0.000 0.263 196 M C 2.280 178.797 176.300 0.362 0.000 1.063 196 M CA 1.637 57.080 55.300 0.237 0.000 1.110 196 M CB -1.333 31.365 32.600 0.164 0.000 1.374 196 M HN 0.304 nan 8.290 nan 0.000 0.411 197 Y N 1.026 121.405 120.300 0.132 0.000 2.200 197 Y HA -0.078 4.471 4.550 -0.001 0.000 0.290 197 Y C 2.418 178.298 175.900 -0.033 0.000 1.137 197 Y CA 1.419 59.537 58.100 0.030 0.000 1.163 197 Y CB -0.670 37.687 38.460 -0.172 0.000 0.988 197 Y HN 0.197 nan 8.280 nan 0.000 0.518 198 A N 0.163 122.991 122.820 0.012 0.000 1.902 198 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 198 A C 2.380 179.918 177.584 -0.077 0.000 1.181 198 A CA 1.864 53.855 52.037 -0.077 0.000 0.623 198 A CB -1.086 17.902 19.000 -0.020 0.000 0.818 198 A HN 0.498 nan 8.150 nan 0.000 0.443 199 I N -1.888 118.659 120.570 -0.038 0.000 2.179 199 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 199 I C 2.180 178.299 176.117 0.003 0.000 1.088 199 I CA 1.319 62.532 61.300 -0.145 0.000 1.357 199 I CB -0.371 37.560 38.000 -0.115 0.000 1.051 199 I HN 0.269 nan 8.210 nan 0.000 0.409 200 F N 1.042 120.908 119.950 -0.140 0.000 2.293 200 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 200 F C 2.628 178.311 175.800 -0.195 0.000 1.086 200 F CA 1.283 59.178 58.000 -0.175 0.000 1.375 200 F CB -0.537 38.221 39.000 -0.404 0.000 1.045 200 F HN 0.116 nan 8.300 nan 0.000 0.516 201 Q N -0.596 119.157 119.800 -0.079 0.000 2.096 201 Q HA -0.183 4.156 4.340 -0.001 0.000 0.197 201 Q C 2.100 178.052 176.000 -0.080 0.000 0.964 201 Q CA 1.291 57.012 55.803 -0.137 0.000 0.838 201 Q CB -0.224 28.363 28.738 -0.252 0.000 0.906 201 Q HN 0.261 nan 8.270 nan 0.000 0.444 202 E N 1.503 121.663 120.200 -0.066 0.000 2.058 202 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 202 E C 1.383 177.988 176.600 0.008 0.000 0.997 202 E CA 1.445 57.834 56.400 -0.018 0.000 0.801 202 E CB 0.063 29.760 29.700 -0.005 0.000 0.746 202 E HN 0.108 nan 8.360 nan 0.000 0.450 203 R N -0.103 120.392 120.500 -0.009 0.000 2.310 203 R HA 0.033 4.372 4.340 -0.001 0.000 0.202 203 R C 0.099 176.372 176.300 -0.046 0.000 0.933 203 R CA 0.651 56.748 56.100 -0.006 0.000 1.054 203 R CB 0.101 30.390 30.300 -0.019 0.000 0.985 203 R HN 0.156 nan 8.270 nan 0.000 0.489 204 D N -0.120 120.248 120.400 -0.052 0.000 2.983 204 D HA -0.193 4.446 4.640 -0.001 0.000 0.225 204 D C 0.501 176.763 176.300 -0.064 0.000 1.174 204 D CA 0.566 54.533 54.000 -0.055 0.000 0.831 204 D CB -1.012 39.757 40.800 -0.051 0.000 1.104 204 D HN 0.262 nan 8.370 nan 0.000 0.421 205 L N -0.459 120.716 121.223 -0.080 0.000 2.201 205 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 205 L C 2.561 179.516 176.870 0.140 0.000 1.105 205 L CA 0.644 55.471 54.840 -0.023 0.000 0.775 205 L CB -0.303 41.545 42.059 -0.352 0.000 0.913 205 L HN 0.242 nan 8.230 nan 0.000 0.440 206 L N -0.329 120.962 121.223 0.115 0.000 2.046 206 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 206 L C 2.541 179.460 176.870 0.082 0.000 1.077 206 L CA 1.444 56.358 54.840 0.124 0.000 0.747 206 L CB -0.422 41.661 42.059 0.040 0.000 0.896 206 L HN 0.184 nan 8.230 nan 0.000 0.432 207 K N -0.664 119.746 120.400 0.017 0.000 2.076 207 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 207 K C 2.112 178.670 176.600 -0.070 0.000 1.051 207 K CA 1.478 57.756 56.287 -0.015 0.000 0.949 207 K CB -0.150 32.331 32.500 -0.031 0.000 0.726 207 K HN 0.179 nan 8.250 nan 0.000 0.443 208 T N 0.443 114.903 114.554 -0.156 0.000 2.708 208 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 208 T C 0.902 175.292 174.700 -0.515 0.000 1.037 208 T CA 1.281 63.144 62.100 -0.396 0.000 1.146 208 T CB -0.157 68.341 68.868 -0.616 0.000 0.865 208 T HN 0.070 nan 8.240 nan 0.000 0.435 209 F N 0.889 120.868 119.950 0.048 0.000 2.639 209 F HA 0.428 4.954 4.527 -0.001 0.000 0.300 209 F C 0.735 176.584 175.800 0.082 0.000 1.109 209 F CA -0.772 57.273 58.000 0.075 0.000 1.335 209 F CB -0.419 38.653 39.000 0.120 0.000 1.014 209 F HN -0.110 nan 8.300 nan 0.000 0.537 210 R N 0.961 121.549 120.500 0.148 0.000 3.188 210 R HA -0.194 4.146 4.340 -0.001 0.000 0.247 210 R C -0.823 175.560 176.300 0.139 0.000 0.918 210 R CA 0.348 56.516 56.100 0.114 0.000 0.629 210 R CB -2.363 27.989 30.300 0.086 0.000 1.087 210 R HN 0.322 nan 8.270 nan 0.000 0.462 211 I N 0.864 121.533 120.570 0.164 0.000 2.339 211 I HA 0.148 4.317 4.170 -0.001 0.000 0.290 211 I C 1.058 177.254 176.117 0.131 0.000 0.994 211 I CA -0.572 60.826 61.300 0.163 0.000 1.191 211 I CB 1.805 39.943 38.000 0.229 0.000 1.343 211 I HN 0.206 nan 8.210 nan 0.000 0.458 212 S N 3.380 119.148 115.700 0.113 0.000 2.601 212 S HA 0.206 4.675 4.470 -0.001 0.000 0.271 212 S C 1.026 175.718 174.600 0.152 0.000 1.305 212 S CA -0.639 57.625 58.200 0.107 0.000 1.022 212 S CB 1.649 64.890 63.200 0.068 0.000 0.940 212 S HN 0.610 nan 8.310 nan 0.000 0.525 213 S N 1.175 116.977 115.700 0.171 0.000 2.383 213 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 213 S C 1.473 176.160 174.600 0.145 0.000 1.030 213 S CA 1.790 60.122 58.200 0.220 0.000 1.002 213 S CB -0.688 62.678 63.200 0.277 0.000 0.829 213 S HN 0.942 nan 8.310 nan 0.000 0.467 214 D N 0.787 121.255 120.400 0.114 0.000 2.084 214 D HA -0.096 4.543 4.640 -0.001 0.000 0.194 214 D C 1.977 178.325 176.300 0.079 0.000 0.990 214 D CA 1.739 55.789 54.000 0.084 0.000 0.826 214 D CB -0.426 40.412 40.800 0.062 0.000 0.971 214 D HN 0.280 nan 8.370 nan 0.000 0.453 215 T N -0.362 114.237 114.554 0.076 0.000 2.684 215 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 215 T C 1.648 176.402 174.700 0.089 0.000 1.036 215 T CA 1.163 63.306 62.100 0.072 0.000 1.148 215 T CB -0.659 68.239 68.868 0.050 0.000 0.863 215 T HN 0.187 nan 8.240 nan 0.000 0.436 216 F N 1.910 121.838 119.950 -0.038 0.000 2.046 216 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 216 F C 2.041 177.769 175.800 -0.119 0.000 1.123 216 F CA 1.107 59.056 58.000 -0.085 0.000 1.199 216 F CB -0.389 38.553 39.000 -0.097 0.000 0.972 216 F HN 0.012 nan 8.300 nan 0.000 0.474 217 I N 0.034 120.531 120.570 -0.121 0.000 2.361 217 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 217 I C 2.250 178.262 176.117 -0.176 0.000 1.133 217 I CA 1.648 62.797 61.300 -0.253 0.000 1.413 217 I CB -1.982 35.904 38.000 -0.190 0.000 1.073 217 I HN 0.220 nan 8.210 nan 0.000 0.424 218 T N 0.175 114.686 114.554 -0.072 0.000 2.777 218 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 218 T C 1.870 176.522 174.700 -0.079 0.000 1.040 218 T CA 1.309 63.390 62.100 -0.032 0.000 1.141 218 T CB -0.493 68.412 68.868 0.062 0.000 0.868 218 T HN 0.304 nan 8.240 nan 0.000 0.444 219 Y N 1.526 121.703 120.300 -0.206 0.000 2.163 219 Y HA -0.096 4.453 4.550 -0.001 0.000 0.288 219 Y C 2.255 177.980 175.900 -0.291 0.000 1.136 219 Y CA 1.148 59.105 58.100 -0.238 0.000 1.147 219 Y CB -0.332 37.957 38.460 -0.285 0.000 0.987 219 Y HN -0.001 nan 8.280 nan 0.000 0.509 220 M N -0.513 118.766 119.600 -0.536 0.000 2.117 220 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 220 M C 2.041 178.110 176.300 -0.386 0.000 1.065 220 M CA 1.522 56.482 55.300 -0.568 0.000 1.114 220 M CB -1.055 31.159 32.600 -0.643 0.000 1.361 220 M HN 0.373 nan 8.290 nan 0.000 0.408 221 M N -0.684 118.750 119.600 -0.276 0.000 2.159 221 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 221 M C 2.076 178.295 176.300 -0.134 0.000 1.063 221 M CA 1.462 56.669 55.300 -0.155 0.000 1.110 221 M CB -1.704 30.840 32.600 -0.092 0.000 1.374 221 M HN 0.266 nan 8.290 nan 0.000 0.411 222 T N 1.405 115.843 114.554 -0.194 0.000 2.737 222 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 222 T C 1.864 176.474 174.700 -0.151 0.000 1.038 222 T CA 1.107 63.123 62.100 -0.140 0.000 1.144 222 T CB -0.328 68.424 68.868 -0.193 0.000 0.866 222 T HN 0.245 nan 8.240 nan 0.000 0.434 223 L N 1.318 122.297 121.223 -0.407 0.000 1.994 223 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 223 L C 2.477 179.339 176.870 -0.013 0.000 1.071 223 L CA 1.986 56.621 54.840 -0.343 0.000 0.745 223 L CB -0.614 41.094 42.059 -0.585 0.000 0.892 223 L HN 0.237 nan 8.230 nan 0.000 0.431 224 E N -0.816 119.360 120.200 -0.039 0.000 2.130 224 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 224 E C 1.882 178.560 176.600 0.129 0.000 0.998 224 E CA 1.559 57.996 56.400 0.062 0.000 0.806 224 E CB -0.225 29.444 29.700 -0.051 0.000 0.738 224 E HN 0.547 nan 8.360 nan 0.000 0.459 225 D N -0.859 119.591 120.400 0.082 0.000 2.263 225 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 225 D C 0.860 177.191 176.300 0.053 0.000 0.971 225 D CA 0.871 54.911 54.000 0.067 0.000 0.867 225 D CB 0.050 40.884 40.800 0.056 0.000 0.929 225 D HN 0.345 nan 8.370 nan 0.000 0.492 226 H N -1.943 117.137 119.070 0.016 0.000 2.539 226 H HA 0.138 4.693 4.556 -0.001 0.000 0.269 226 H C -0.503 174.815 175.328 -0.016 0.000 0.980 226 H CA -0.020 56.027 56.048 -0.001 0.000 1.152 226 H CB -0.021 29.685 29.762 -0.094 0.000 1.407 226 H HN 0.077 nan 8.280 nan 0.000 0.564 227 Y N 0.841 121.203 120.300 0.104 0.000 2.313 227 Y HA 0.136 4.685 4.550 -0.001 0.000 0.332 227 Y C 0.427 176.429 175.900 0.169 0.000 1.071 227 Y CA -0.517 57.624 58.100 0.068 0.000 1.169 227 Y CB 0.435 38.891 38.460 -0.007 0.000 1.192 227 Y HN 0.247 nan 8.280 nan 0.000 0.487 228 H N 1.771 120.924 119.070 0.138 0.000 2.955 228 H HA 0.010 4.565 4.556 -0.002 0.000 0.290 228 H C 1.059 176.440 175.328 0.089 0.000 1.047 228 H CA 0.166 56.266 56.048 0.087 0.000 1.484 228 H CB 0.999 30.810 29.762 0.082 0.000 1.501 228 H HN 0.825 nan 8.280 nan 0.000 0.521 229 S N 2.039 117.836 115.700 0.161 0.000 2.423 229 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 229 S C 1.368 176.018 174.600 0.084 0.000 1.014 229 S CA 1.124 59.382 58.200 0.096 0.000 0.965 229 S CB 0.012 63.243 63.200 0.051 0.000 0.785 229 S HN 0.776 nan 8.310 nan 0.000 0.495 230 D N 1.053 121.505 120.400 0.086 0.000 2.349 230 D HA 0.099 4.739 4.640 -0.001 0.000 0.224 230 D C 0.136 176.495 176.300 0.098 0.000 1.029 230 D CA -0.165 53.877 54.000 0.070 0.000 0.879 230 D CB -0.376 40.447 40.800 0.039 0.000 0.906 230 D HN 0.316 nan 8.370 nan 0.000 0.528 231 V N 1.121 121.119 119.914 0.140 0.000 2.383 231 V HA 0.430 4.549 4.120 -0.001 0.000 0.275 231 V C 1.552 177.710 176.094 0.107 0.000 1.036 231 V CA -0.190 62.195 62.300 0.141 0.000 0.889 231 V CB 0.939 32.872 31.823 0.184 0.000 0.985 231 V HN 0.237 nan 8.190 nan 0.000 0.459 232 A N 4.617 127.494 122.820 0.094 0.000 1.892 232 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 232 A C 1.828 179.468 177.584 0.094 0.000 1.188 232 A CA 2.347 54.432 52.037 0.080 0.000 0.631 232 A CB -0.441 18.598 19.000 0.064 0.000 0.822 232 A HN 0.939 nan 8.150 nan 0.000 0.447 233 Y N -1.136 119.117 120.300 -0.079 0.000 2.447 233 Y HA 0.180 4.729 4.550 -0.001 0.000 0.286 233 Y C 1.121 176.854 175.900 -0.279 0.000 1.153 233 Y CA 0.731 58.710 58.100 -0.203 0.000 1.241 233 Y CB 0.087 38.293 38.460 -0.423 0.000 1.284 233 Y HN 0.388 nan 8.280 nan 0.000 0.520 234 H N 1.933 120.979 119.070 -0.041 0.000 3.792 234 H HA 0.138 4.693 4.556 -0.001 0.000 0.216 234 H C -0.650 174.705 175.328 0.045 0.000 1.525 234 H CA 0.021 56.002 56.048 -0.111 0.000 1.309 234 H CB -1.210 28.306 29.762 -0.410 0.000 1.540 234 H HN 0.414 nan 8.280 nan 0.000 0.711 235 N N -1.665 117.074 118.700 0.065 0.000 2.671 235 N HA 0.084 4.823 4.740 -0.001 0.000 0.303 235 N C 1.192 176.620 175.510 -0.136 0.000 1.277 235 N CA -0.316 52.798 53.050 0.107 0.000 0.933 235 N CB 0.435 38.953 38.487 0.052 0.000 1.190 235 N HN 0.043 nan 8.380 nan 0.000 0.600 236 S N -1.041 114.518 115.700 -0.233 0.000 2.465 236 S HA -0.157 4.312 4.470 -0.001 0.000 0.241 236 S C 1.505 175.862 174.600 -0.405 0.000 1.000 236 S CA 0.538 58.399 58.200 -0.564 0.000 0.964 236 S CB -0.556 62.458 63.200 -0.309 0.000 0.763 236 S HN 0.494 nan 8.310 nan 0.000 0.512 237 L N 1.650 122.726 121.223 -0.245 0.000 2.056 237 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 237 L C 2.497 179.278 176.870 -0.149 0.000 1.078 237 L CA 2.233 56.953 54.840 -0.199 0.000 0.749 237 L CB -0.982 40.954 42.059 -0.204 0.000 0.901 237 L HN 0.528 nan 8.230 nan 0.000 0.433 238 H N -0.404 118.478 119.070 -0.313 0.000 2.353 238 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 238 H C 2.004 177.120 175.328 -0.354 0.000 1.090 238 H CA 1.781 57.528 56.048 -0.502 0.000 1.327 238 H CB -0.241 29.094 29.762 -0.712 0.000 1.383 238 H HN 0.374 nan 8.280 nan 0.000 0.508 239 A N 1.035 123.512 122.820 -0.571 0.000 1.902 239 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 239 A C 2.681 180.046 177.584 -0.365 0.000 1.181 239 A CA 1.895 53.620 52.037 -0.521 0.000 0.623 239 A CB -1.417 17.118 19.000 -0.776 0.000 0.818 239 A HN 0.649 nan 8.150 nan 0.000 0.443 240 A N -0.094 122.528 122.820 -0.330 0.000 1.933 240 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 240 A C 1.855 179.332 177.584 -0.178 0.000 1.175 240 A CA 2.240 54.151 52.037 -0.210 0.000 0.628 240 A CB -0.649 18.241 19.000 -0.182 0.000 0.814 240 A HN 0.558 nan 8.150 nan 0.000 0.444 241 D N -0.524 119.744 120.400 -0.220 0.000 2.117 241 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 241 D C 1.805 177.948 176.300 -0.262 0.000 0.982 241 D CA 1.540 55.413 54.000 -0.211 0.000 0.828 241 D CB -0.127 40.522 40.800 -0.252 0.000 0.967 241 D HN 0.145 nan 8.370 nan 0.000 0.464 242 V N 0.797 120.508 119.914 -0.338 0.000 2.358 242 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 242 V C 2.607 178.596 176.094 -0.174 0.000 1.047 242 V CA 1.700 63.818 62.300 -0.304 0.000 1.035 242 V CB -0.965 30.590 31.823 -0.446 0.000 0.658 242 V HN 0.330 nan 8.190 nan 0.000 0.452 243 A N -0.637 122.103 122.820 -0.134 0.000 1.865 243 A HA -0.298 4.021 4.320 -0.001 0.000 0.217 243 A C 2.271 179.877 177.584 0.037 0.000 1.191 243 A CA 2.084 54.106 52.037 -0.027 0.000 0.623 243 A CB -0.665 18.329 19.000 -0.010 0.000 0.826 243 A HN 0.491 nan 8.150 nan 0.000 0.444 244 Q N 0.190 119.993 119.800 0.005 0.000 2.096 244 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 244 Q C 2.299 178.358 176.000 0.098 0.000 0.982 244 Q CA 2.158 58.001 55.803 0.066 0.000 0.850 244 Q CB -0.339 28.401 28.738 0.002 0.000 0.901 244 Q HN 0.598 nan 8.270 nan 0.000 0.422 245 S N -0.083 115.596 115.700 -0.034 0.000 2.368 245 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 245 S C 1.994 176.697 174.600 0.172 0.000 1.029 245 S CA 1.564 59.743 58.200 -0.034 0.000 0.988 245 S CB -0.398 62.651 63.200 -0.251 0.000 0.838 245 S HN 0.470 nan 8.310 nan 0.000 0.462 246 T N 0.828 115.431 114.554 0.082 0.000 2.720 246 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 246 T C 1.725 176.503 174.700 0.129 0.000 1.037 246 T CA 1.875 64.017 62.100 0.071 0.000 1.144 246 T CB -0.504 68.373 68.868 0.015 0.000 0.864 246 T HN 0.610 nan 8.240 nan 0.000 0.444 247 H N 0.945 120.062 119.070 0.077 0.000 2.352 247 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 247 H C 1.943 177.351 175.328 0.134 0.000 1.097 247 H CA 1.609 57.712 56.048 0.092 0.000 1.311 247 H CB -0.593 29.222 29.762 0.088 0.000 1.377 247 H HN 0.171 nan 8.280 nan 0.000 0.504 248 V N 0.569 120.500 119.914 0.029 0.000 2.379 248 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 248 V C 2.758 178.919 176.094 0.111 0.000 1.044 248 V CA 1.650 63.982 62.300 0.053 0.000 1.036 248 V CB -0.612 31.423 31.823 0.354 0.000 0.664 248 V HN 0.394 nan 8.190 nan 0.000 0.453 249 L N -0.661 120.680 121.223 0.196 0.000 2.046 249 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 249 L C 2.413 179.405 176.870 0.202 0.000 1.077 249 L CA 1.464 56.419 54.840 0.193 0.000 0.747 249 L CB -0.553 41.568 42.059 0.104 0.000 0.896 249 L HN 0.291 nan 8.230 nan 0.000 0.432 250 L N -0.864 120.435 121.223 0.126 0.000 2.261 250 L HA -0.211 4.128 4.340 -0.001 0.000 0.216 250 L C 2.090 179.051 176.870 0.151 0.000 1.114 250 L CA 0.896 55.821 54.840 0.142 0.000 0.777 250 L CB -0.245 41.853 42.059 0.065 0.000 0.910 250 L HN 0.182 nan 8.230 nan 0.000 0.440 251 S N -1.894 113.846 115.700 0.066 0.000 2.577 251 S HA 0.002 4.471 4.470 -0.001 0.000 0.219 251 S C 0.825 175.463 174.600 0.063 0.000 0.962 251 S CA -0.085 58.141 58.200 0.043 0.000 0.921 251 S CB -0.007 63.170 63.200 -0.039 0.000 0.789 251 S HN 0.332 nan 8.310 nan 0.000 0.497 252 T N 3.537 118.155 114.554 0.107 0.000 2.908 252 T HA 0.072 4.421 4.350 -0.001 0.000 0.301 252 T C -1.662 173.067 174.700 0.048 0.000 1.019 252 T CA -1.269 60.886 62.100 0.091 0.000 1.152 252 T CB 0.618 69.582 68.868 0.160 0.000 0.966 252 T HN 0.023 nan 8.240 nan 0.000 0.540 253 P HA -0.180 nan 4.420 nan 0.000 0.218 253 P C 1.283 178.567 177.300 -0.026 0.000 1.154 253 P CA 1.631 64.729 63.100 -0.004 0.000 0.872 253 P CB -0.026 31.668 31.700 -0.010 0.000 0.790 254 A N -1.324 121.469 122.820 -0.045 0.000 2.019 254 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 254 A C 1.960 179.487 177.584 -0.095 0.000 1.164 254 A CA 1.333 53.319 52.037 -0.085 0.000 0.644 254 A CB -1.380 17.541 19.000 -0.132 0.000 0.805 254 A HN 0.194 nan 8.150 nan 0.000 0.449 255 L N -0.086 121.104 121.223 -0.055 0.000 2.628 255 L HA 0.093 4.433 4.340 -0.001 0.000 0.229 255 L C 0.440 177.265 176.870 -0.074 0.000 1.137 255 L CA -0.375 54.422 54.840 -0.072 0.000 0.909 255 L CB -0.014 42.092 42.059 0.078 0.000 1.137 255 L HN 0.333 nan 8.230 nan 0.000 0.470 256 D N 1.578 121.954 120.400 -0.040 0.000 2.533 256 D HA -0.015 4.625 4.640 -0.001 0.000 0.236 256 D C 1.064 177.328 176.300 -0.060 0.000 1.137 256 D CA 1.091 55.076 54.000 -0.025 0.000 0.867 256 D CB 1.019 41.808 40.800 -0.019 0.000 1.170 256 D HN 0.253 nan 8.370 nan 0.000 0.474 257 A N 2.592 125.390 122.820 -0.036 0.000 2.945 257 A HA -0.224 4.096 4.320 -0.001 0.000 0.263 257 A C 1.518 179.036 177.584 -0.109 0.000 1.293 257 A CA 1.175 53.183 52.037 -0.047 0.000 0.944 257 A CB -1.720 17.254 19.000 -0.043 0.000 1.093 257 A HN 0.457 nan 8.150 nan 0.000 0.786 258 V N -1.615 118.164 119.914 -0.225 0.000 2.379 258 V HA 0.123 4.242 4.120 -0.001 0.000 0.243 258 V C 1.195 177.032 176.094 -0.428 0.000 1.035 258 V CA 1.800 63.835 62.300 -0.442 0.000 1.035 258 V CB -0.365 30.966 31.823 -0.821 0.000 0.673 258 V HN 0.525 nan 8.190 nan 0.000 0.457 259 F N 0.964 120.931 119.950 0.027 0.000 2.379 259 F HA 0.471 4.997 4.527 -0.001 0.000 0.332 259 F C 1.009 176.839 175.800 0.050 0.000 1.096 259 F CA -1.026 56.999 58.000 0.042 0.000 1.105 259 F CB 0.477 39.507 39.000 0.050 0.000 1.189 259 F HN -0.010 nan 8.300 nan 0.000 0.515 260 T N -2.156 112.560 114.554 0.271 0.000 2.828 260 T HA 0.117 4.466 4.350 -0.001 0.000 0.290 260 T C 0.773 175.595 174.700 0.203 0.000 1.019 260 T CA -0.740 61.472 62.100 0.186 0.000 1.031 260 T CB 0.812 69.779 68.868 0.165 0.000 1.001 260 T HN 0.513 nan 8.240 nan 0.000 0.531 261 D N -0.061 120.452 120.400 0.188 0.000 2.178 261 D HA -0.075 4.564 4.640 -0.001 0.000 0.201 261 D C 1.881 178.407 176.300 0.377 0.000 0.980 261 D CA 0.660 54.806 54.000 0.244 0.000 0.842 261 D CB -0.171 40.717 40.800 0.147 0.000 0.948 261 D HN 0.397 nan 8.370 nan 0.000 0.472 262 L N 1.333 122.774 121.223 0.362 0.000 2.056 262 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 262 L C 1.973 178.869 176.870 0.043 0.000 1.078 262 L CA 1.685 56.620 54.840 0.159 0.000 0.749 262 L CB -0.272 41.861 42.059 0.124 0.000 0.901 262 L HN -0.076 nan 8.230 nan 0.000 0.433 263 E N -0.537 119.725 120.200 0.104 0.000 2.072 263 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 263 E C 2.286 178.871 176.600 -0.025 0.000 0.985 263 E CA 1.486 57.919 56.400 0.055 0.000 0.801 263 E CB -0.182 29.604 29.700 0.143 0.000 0.750 263 E HN 0.528 nan 8.360 nan 0.000 0.452 264 I N 0.843 121.429 120.570 0.026 0.000 2.179 264 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 264 I C 2.459 178.579 176.117 0.004 0.000 1.088 264 I CA 0.605 61.905 61.300 0.001 0.000 1.357 264 I CB -0.144 37.900 38.000 0.072 0.000 1.051 264 I HN 0.150 nan 8.210 nan 0.000 0.409 265 L N 1.179 122.405 121.223 0.005 0.000 2.042 265 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 265 L C 2.506 179.414 176.870 0.065 0.000 1.076 265 L CA 2.253 57.070 54.840 -0.039 0.000 0.749 265 L CB -0.715 41.182 42.059 -0.270 0.000 0.893 265 L HN 0.190 nan 8.230 nan 0.000 0.432 266 A N -0.732 122.095 122.820 0.011 0.000 1.930 266 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 266 A C 2.431 180.101 177.584 0.144 0.000 1.175 266 A CA 1.517 53.607 52.037 0.088 0.000 0.627 266 A CB -1.054 17.961 19.000 0.025 0.000 0.815 266 A HN 0.581 nan 8.150 nan 0.000 0.443 267 A N 0.176 123.026 122.820 0.050 0.000 1.877 267 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 267 A C 2.106 179.740 177.584 0.084 0.000 1.186 267 A CA 1.555 53.602 52.037 0.017 0.000 0.620 267 A CB -0.610 18.333 19.000 -0.095 0.000 0.822 267 A HN 0.479 nan 8.150 nan 0.000 0.443 268 I N -1.914 118.738 120.570 0.137 0.000 2.252 268 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 268 I C 2.350 178.644 176.117 0.294 0.000 1.102 268 I CA 1.430 62.854 61.300 0.207 0.000 1.385 268 I CB -0.324 37.823 38.000 0.245 0.000 1.064 268 I HN 0.438 nan 8.210 nan 0.000 0.414 269 F N 1.919 122.006 119.950 0.228 0.000 2.134 269 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 269 F C 2.478 178.361 175.800 0.139 0.000 1.097 269 F CA 1.350 59.498 58.000 0.247 0.000 1.264 269 F CB -0.392 38.796 39.000 0.314 0.000 1.001 269 F HN -0.002 nan 8.300 nan 0.000 0.479 270 A N 0.576 123.479 122.820 0.139 0.000 1.883 270 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 270 A C 2.450 180.014 177.584 -0.034 0.000 1.186 270 A CA 2.044 54.085 52.037 0.007 0.000 0.624 270 A CB -1.643 17.409 19.000 0.088 0.000 0.822 270 A HN 0.527 nan 8.150 nan 0.000 0.444 271 A N -0.198 122.614 122.820 -0.013 0.000 1.908 271 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 271 A C 2.506 180.098 177.584 0.015 0.000 1.181 271 A CA 2.258 54.263 52.037 -0.053 0.000 0.627 271 A CB -1.038 17.925 19.000 -0.062 0.000 0.818 271 A HN 1.136 nan 8.150 nan 0.000 0.445 272 A N 0.185 122.983 122.820 -0.037 0.000 1.972 272 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 272 A C 2.009 179.549 177.584 -0.074 0.000 1.169 272 A CA 1.521 53.514 52.037 -0.074 0.000 0.635 272 A CB -0.664 18.298 19.000 -0.063 0.000 0.810 272 A HN 1.058 nan 8.150 nan 0.000 0.446 273 I N -3.802 116.645 120.570 -0.205 0.000 3.968 273 I HA 0.079 4.248 4.170 -0.001 0.000 0.328 273 I C 1.940 177.971 176.117 -0.144 0.000 1.290 273 I CA 0.660 61.828 61.300 -0.219 0.000 1.163 273 I CB -0.535 37.155 38.000 -0.516 0.000 1.024 273 I HN 0.454 nan 8.210 nan 0.000 0.413 274 H N 1.192 120.178 119.070 -0.141 0.000 2.496 274 H HA -0.191 4.365 4.556 -0.001 0.000 0.296 274 H C 0.133 175.279 175.328 -0.304 0.000 1.107 274 H CA 1.881 57.857 56.048 -0.120 0.000 1.263 274 H CB -0.211 29.517 29.762 -0.056 0.000 1.369 274 H HN 0.431 nan 8.280 nan 0.000 0.541 275 D N 0.909 120.760 120.400 -0.914 0.000 2.582 275 D HA 0.118 4.757 4.640 -0.001 0.000 0.246 275 D C -0.167 175.612 176.300 -0.868 0.000 1.334 275 D CA -0.280 53.031 54.000 -1.149 0.000 0.805 275 D CB 0.815 41.355 40.800 -0.433 0.000 1.087 275 D HN 0.117 nan 8.370 nan 0.000 0.499 276 V N 1.511 120.880 119.914 -0.908 0.000 2.694 276 V HA -0.050 4.070 4.120 -0.001 0.000 0.306 276 V C 0.641 176.447 176.094 -0.480 0.000 1.054 276 V CA 0.881 62.437 62.300 -1.240 0.000 1.161 276 V CB 0.680 32.053 31.823 -0.750 0.000 0.916 276 V HN 0.395 nan 8.190 nan 0.000 0.490 277 D N 3.109 123.204 120.400 -0.508 0.000 2.870 277 D HA -0.219 4.420 4.640 -0.001 0.000 0.228 277 D C 0.051 176.217 176.300 -0.223 0.000 1.147 277 D CA 1.236 55.096 54.000 -0.234 0.000 0.757 277 D CB -1.364 39.479 40.800 0.072 0.000 1.091 277 D HN 0.885 nan 8.370 nan 0.000 0.429 278 H N -0.075 118.803 119.070 -0.320 0.000 2.803 278 H HA 0.198 4.754 4.556 -0.001 0.000 0.330 278 H C -1.573 173.557 175.328 -0.330 0.000 1.057 278 H CA -0.693 55.280 56.048 -0.125 0.000 1.458 278 H CB 1.371 31.103 29.762 -0.050 0.000 1.470 278 H HN 0.116 nan 8.280 nan 0.000 0.560 279 P HA 0.108 nan 4.420 nan 0.000 0.251 279 P C 0.572 177.990 177.300 0.197 0.000 1.223 279 P CA 1.145 64.313 63.100 0.113 0.000 0.796 279 P CB 0.691 32.408 31.700 0.027 0.000 1.068 280 G N -0.243 108.787 108.800 0.383 0.000 2.157 280 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.239 280 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.239 280 G C 0.033 174.972 174.900 0.066 0.000 0.982 280 G CA 0.052 45.264 45.100 0.186 0.000 0.650 280 G HN 0.541 nan 8.290 nan 0.000 0.527 281 V N -1.768 118.151 119.914 0.009 0.000 3.102 281 V HA 0.968 5.087 4.120 -0.001 0.000 0.312 281 V C 0.571 176.637 176.094 -0.046 0.000 1.135 281 V CA -0.066 62.108 62.300 -0.209 0.000 1.022 281 V CB 1.522 32.891 31.823 -0.756 0.000 1.056 281 V HN 1.371 nan 8.190 nan 0.000 0.436 282 S N 1.106 116.786 115.700 -0.034 0.000 2.655 282 S HA 0.319 4.788 4.470 -0.001 0.000 0.265 282 S C 0.743 175.360 174.600 0.027 0.000 1.240 282 S CA -0.219 57.981 58.200 0.001 0.000 0.986 282 S CB 0.597 63.781 63.200 -0.027 0.000 0.985 282 S HN 0.794 nan 8.310 nan 0.000 0.562 283 N N 0.611 119.312 118.700 0.001 0.000 2.104 283 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 283 N C 1.703 177.236 175.510 0.038 0.000 1.024 283 N CA 1.402 54.453 53.050 0.002 0.000 0.853 283 N CB -0.730 37.753 38.487 -0.007 0.000 1.008 283 N HN 0.721 nan 8.380 nan 0.000 0.424 284 Q N 0.116 119.941 119.800 0.041 0.000 2.170 284 Q HA -0.043 4.296 4.340 -0.001 0.000 0.203 284 Q C 1.766 177.801 176.000 0.058 0.000 0.976 284 Q CA 1.027 56.850 55.803 0.034 0.000 0.858 284 Q CB -0.499 28.250 28.738 0.018 0.000 0.907 284 Q HN 0.387 nan 8.270 nan 0.000 0.433 285 F N -0.289 119.632 119.950 -0.049 0.000 2.113 285 F HA -0.119 4.408 4.527 -0.001 0.000 0.297 285 F C 1.509 177.287 175.800 -0.037 0.000 1.103 285 F CA 1.271 59.247 58.000 -0.041 0.000 1.248 285 F CB -0.158 38.818 39.000 -0.039 0.000 0.999 285 F HN 0.080 nan 8.300 nan 0.000 0.475 286 L N -0.121 121.250 121.223 0.247 0.000 2.083 286 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 286 L C 2.448 179.321 176.870 0.005 0.000 1.083 286 L CA 1.302 56.217 54.840 0.125 0.000 0.752 286 L CB -0.709 41.393 42.059 0.072 0.000 0.899 286 L HN 0.203 nan 8.230 nan 0.000 0.433 287 I N -0.095 120.472 120.570 -0.004 0.000 2.202 287 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 287 I C 2.137 178.215 176.117 -0.066 0.000 1.091 287 I CA 1.044 62.328 61.300 -0.026 0.000 1.368 287 I CB -0.384 37.609 38.000 -0.013 0.000 1.058 287 I HN 0.323 nan 8.210 nan 0.000 0.410 288 N N 0.470 119.105 118.700 -0.108 0.000 2.244 288 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 288 N C 1.728 177.122 175.510 -0.192 0.000 1.016 288 N CA 1.900 54.859 53.050 -0.152 0.000 0.866 288 N CB -0.548 37.825 38.487 -0.189 0.000 0.980 288 N HN 0.444 nan 8.380 nan 0.000 0.430 289 T N -2.004 112.399 114.554 -0.252 0.000 3.169 289 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 289 T C 0.211 174.843 174.700 -0.114 0.000 1.111 289 T CA -0.348 61.617 62.100 -0.225 0.000 1.010 289 T CB -0.148 68.538 68.868 -0.304 0.000 0.984 289 T HN 0.009 nan 8.240 nan 0.000 0.537 290 N N 1.443 120.091 118.700 -0.087 0.000 2.738 290 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 290 N C -0.083 175.403 175.510 -0.040 0.000 1.047 290 N CA 0.902 53.919 53.050 -0.054 0.000 0.707 290 N CB -1.836 36.621 38.487 -0.050 0.000 0.937 290 N HN 0.685 nan 8.380 nan 0.000 0.545 291 S N -0.305 115.376 115.700 -0.032 0.000 2.558 291 S HA -0.024 4.445 4.470 -0.001 0.000 0.288 291 S C 1.527 176.109 174.600 -0.030 0.000 1.318 291 S CA 0.235 58.424 58.200 -0.018 0.000 1.056 291 S CB 1.032 64.232 63.200 0.000 0.000 0.853 291 S HN 0.399 nan 8.310 nan 0.000 0.505 292 E N 3.487 123.666 120.200 -0.036 0.000 2.097 292 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 292 E C 1.684 178.240 176.600 -0.073 0.000 1.000 292 E CA 1.552 57.922 56.400 -0.051 0.000 0.804 292 E CB -0.208 29.465 29.700 -0.045 0.000 0.740 292 E HN 0.852 nan 8.360 nan 0.000 0.454 293 L N 0.346 121.530 121.223 -0.065 0.000 2.046 293 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 293 L C 2.771 179.649 176.870 0.012 0.000 1.077 293 L CA 1.165 55.978 54.840 -0.045 0.000 0.747 293 L CB -0.574 41.461 42.059 -0.039 0.000 0.896 293 L HN 0.227 nan 8.230 nan 0.000 0.432 294 A N -0.110 122.718 122.820 0.014 0.000 1.933 294 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 294 A C 2.297 179.886 177.584 0.009 0.000 1.175 294 A CA 1.558 53.616 52.037 0.035 0.000 0.628 294 A CB -0.621 18.385 19.000 0.011 0.000 0.814 294 A HN 0.425 nan 8.150 nan 0.000 0.444 295 L N -1.345 119.858 121.223 -0.033 0.000 2.027 295 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 295 L C 2.626 179.446 176.870 -0.084 0.000 1.074 295 L CA 1.857 56.668 54.840 -0.047 0.000 0.745 295 L CB -0.243 41.785 42.059 -0.053 0.000 0.898 295 L HN 0.521 nan 8.230 nan 0.000 0.433 296 M N -0.977 118.521 119.600 -0.170 0.000 2.082 296 M HA -0.300 4.179 4.480 -0.001 0.000 0.258 296 M C 1.200 177.278 176.300 -0.370 0.000 1.069 296 M CA 2.043 57.139 55.300 -0.341 0.000 1.102 296 M CB -0.142 32.122 32.600 -0.561 0.000 1.336 296 M HN 0.288 nan 8.290 nan 0.000 0.404 297 Y N 0.352 120.650 120.300 -0.003 0.000 2.524 297 Y HA 0.231 4.780 4.550 -0.001 0.000 0.266 297 Y C 0.434 176.332 175.900 -0.002 0.000 1.180 297 Y CA -0.616 57.484 58.100 0.001 0.000 1.244 297 Y CB -0.543 37.916 38.460 -0.001 0.000 1.125 297 Y HN 0.346 nan 8.280 nan 0.000 0.524 298 N N 1.354 120.107 118.700 0.087 0.000 2.727 298 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 298 N C -0.587 174.959 175.510 0.061 0.000 1.048 298 N CA 1.378 54.462 53.050 0.057 0.000 0.714 298 N CB -1.075 37.442 38.487 0.051 0.000 0.959 298 N HN 0.488 nan 8.380 nan 0.000 0.544 299 D N -1.937 118.503 120.400 0.066 0.000 3.070 299 D HA -0.228 4.411 4.640 -0.001 0.000 0.220 299 D C 0.196 176.524 176.300 0.046 0.000 1.176 299 D CA 1.711 55.739 54.000 0.048 0.000 0.924 299 D CB -0.756 40.058 40.800 0.024 0.000 1.124 299 D HN 0.712 nan 8.370 nan 0.000 0.411 300 E N 0.176 120.415 120.200 0.064 0.000 2.081 300 E HA 0.467 4.816 4.350 -0.001 0.000 0.276 300 E C -0.277 176.325 176.600 0.003 0.000 0.950 300 E CA -0.488 55.934 56.400 0.037 0.000 0.776 300 E CB 0.654 30.380 29.700 0.043 0.000 1.094 300 E HN 0.041 nan 8.360 nan 0.000 0.402 301 S N 2.650 118.341 115.700 -0.016 0.000 3.550 301 S HA -0.172 4.297 4.470 -0.001 0.000 0.372 301 S C 1.232 175.758 174.600 -0.124 0.000 0.966 301 S CA 0.459 58.626 58.200 -0.054 0.000 1.229 301 S CB -1.662 61.503 63.200 -0.059 0.000 0.917 301 S HN 0.485 nan 8.310 nan 0.000 0.496 302 V N 0.702 120.573 119.914 -0.072 0.000 2.231 302 V HA -0.301 3.818 4.120 -0.001 0.000 0.250 302 V C 2.299 178.280 176.094 -0.187 0.000 1.058 302 V CA 2.611 64.874 62.300 -0.062 0.000 1.022 302 V CB -0.580 31.249 31.823 0.010 0.000 0.640 302 V HN 0.693 nan 8.190 nan 0.000 0.445 303 L N -0.538 120.544 121.223 -0.235 0.000 1.989 303 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 303 L C 2.714 179.193 176.870 -0.652 0.000 1.071 303 L CA 1.790 56.349 54.840 -0.469 0.000 0.749 303 L CB -0.688 41.106 42.059 -0.441 0.000 0.890 303 L HN 0.339 nan 8.230 nan 0.000 0.431 304 E N 0.072 120.105 120.200 -0.279 0.000 2.085 304 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 304 E C 1.971 178.478 176.600 -0.155 0.000 0.994 304 E CA 1.092 57.454 56.400 -0.063 0.000 0.801 304 E CB -0.346 29.371 29.700 0.029 0.000 0.743 304 E HN 0.362 nan 8.360 nan 0.000 0.453 305 N N -0.172 118.335 118.700 -0.322 0.000 2.120 305 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 305 N C 1.831 177.136 175.510 -0.341 0.000 1.024 305 N CA 1.278 54.043 53.050 -0.476 0.000 0.852 305 N CB -0.262 37.520 38.487 -1.176 0.000 1.003 305 N HN 0.284 nan 8.380 nan 0.000 0.424 306 H N 0.750 119.578 119.070 -0.403 0.000 2.357 306 H HA -0.048 4.508 4.556 -0.001 0.000 0.301 306 H C 1.834 177.092 175.328 -0.116 0.000 1.082 306 H CA 1.731 57.682 56.048 -0.163 0.000 1.342 306 H CB -0.103 29.548 29.762 -0.185 0.000 1.389 306 H HN 0.282 nan 8.280 nan 0.000 0.511 307 H N 0.018 118.998 119.070 -0.150 0.000 2.352 307 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 307 H C 2.600 177.816 175.328 -0.187 0.000 1.097 307 H CA 1.509 57.430 56.048 -0.211 0.000 1.311 307 H CB -0.525 29.154 29.762 -0.137 0.000 1.377 307 H HN 0.364 nan 8.280 nan 0.000 0.504 308 L N 0.064 121.304 121.223 0.027 0.000 2.017 308 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 308 L C 2.880 179.846 176.870 0.160 0.000 1.073 308 L CA 1.008 55.905 54.840 0.094 0.000 0.745 308 L CB -0.504 41.660 42.059 0.176 0.000 0.894 308 L HN 0.227 nan 8.230 nan 0.000 0.432 309 A N -0.453 122.416 122.820 0.082 0.000 1.902 309 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 309 A C 2.305 179.913 177.584 0.041 0.000 1.181 309 A CA 1.946 54.052 52.037 0.115 0.000 0.623 309 A CB -0.829 18.241 19.000 0.116 0.000 0.818 309 A HN 0.204 nan 8.150 nan 0.000 0.443 310 V N -0.113 119.717 119.914 -0.140 0.000 2.270 310 V HA -0.141 3.978 4.120 -0.001 0.000 0.245 310 V C 2.877 178.910 176.094 -0.101 0.000 1.043 310 V CA 1.863 64.067 62.300 -0.160 0.000 1.014 310 V CB -1.619 30.034 31.823 -0.284 0.000 0.645 310 V HN 0.603 nan 8.190 nan 0.000 0.447 311 G N -0.451 108.266 108.800 -0.138 0.000 2.505 311 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 311 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 311 G C 1.438 176.340 174.900 0.003 0.000 1.145 311 G CA 1.246 46.248 45.100 -0.164 0.000 0.761 311 G HN 0.468 nan 8.290 nan 0.000 0.571 312 F N 0.535 120.608 119.950 0.205 0.000 2.270 312 F HA 0.226 4.752 4.527 -0.002 0.000 0.295 312 F C 2.447 178.332 175.800 0.142 0.000 1.087 312 F CA 1.053 59.189 58.000 0.227 0.000 1.365 312 F CB -0.179 38.930 39.000 0.181 0.000 1.056 312 F HN 0.020 nan 8.300 nan 0.000 0.506 313 K N 1.008 121.560 120.400 0.252 0.000 2.097 313 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 313 K C 1.786 178.451 176.600 0.108 0.000 1.049 313 K CA 1.255 57.630 56.287 0.146 0.000 0.933 313 K CB -0.569 31.979 32.500 0.080 0.000 0.717 313 K HN 0.247 nan 8.250 nan 0.000 0.442 314 L N 0.481 121.756 121.223 0.085 0.000 2.362 314 L HA -0.098 4.241 4.340 -0.001 0.000 0.219 314 L C 1.804 178.809 176.870 0.225 0.000 1.134 314 L CA 0.485 55.361 54.840 0.060 0.000 0.807 314 L CB -0.348 41.646 42.059 -0.107 0.000 0.927 314 L HN 0.183 nan 8.230 nan 0.000 0.447 315 L N -0.697 120.673 121.223 0.246 0.000 2.362 315 L HA -0.187 4.152 4.340 -0.001 0.000 0.219 315 L C 2.106 179.028 176.870 0.086 0.000 1.134 315 L CA 0.965 55.868 54.840 0.104 0.000 0.807 315 L CB -0.294 41.792 42.059 0.046 0.000 0.927 315 L HN 0.376 nan 8.230 nan 0.000 0.447 316 Q N -0.598 119.261 119.800 0.098 0.000 2.360 316 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 316 Q C 0.212 176.249 176.000 0.062 0.000 0.915 316 Q CA -0.023 55.823 55.803 0.073 0.000 0.943 316 Q CB 0.413 29.192 28.738 0.069 0.000 1.064 316 Q HN 0.500 nan 8.270 nan 0.000 0.511 317 E N 1.202 121.440 120.200 0.064 0.000 2.369 317 E HA 0.020 4.369 4.350 -0.001 0.000 0.255 317 E C -0.298 176.331 176.600 0.049 0.000 1.172 317 E CA -0.369 56.056 56.400 0.043 0.000 0.932 317 E CB 0.513 30.229 29.700 0.026 0.000 1.040 317 E HN -0.024 nan 8.360 nan 0.000 0.454 318 E N 0.763 120.972 120.200 0.016 0.000 2.585 318 E HA -0.163 4.186 4.350 -0.001 0.000 0.252 318 E C -0.722 175.911 176.600 0.057 0.000 0.981 318 E CA 0.983 57.375 56.400 -0.012 0.000 0.943 318 E CB -0.484 29.140 29.700 -0.127 0.000 0.923 318 E HN 0.572 nan 8.360 nan 0.000 0.486 319 H N 1.703 120.785 119.070 0.020 0.000 2.820 319 H HA -0.227 4.329 4.556 -0.001 0.000 0.295 319 H C 0.045 175.387 175.328 0.023 0.000 1.187 319 H CA 0.271 56.331 56.048 0.020 0.000 1.144 319 H CB -1.719 28.054 29.762 0.018 0.000 1.354 319 H HN 0.488 nan 8.280 nan 0.000 0.395 320 C N -0.019 119.365 119.300 0.140 0.000 3.183 320 C HA 0.045 4.504 4.460 -0.001 0.000 0.285 320 C C 1.160 176.146 174.990 -0.008 0.000 1.313 320 C CA -0.264 58.827 59.018 0.120 0.000 1.711 320 C CB -0.170 27.685 27.740 0.191 0.000 2.135 320 C HN 0.461 nan 8.230 nan 0.000 0.651 321 D N 1.981 122.365 120.400 -0.027 0.000 2.508 321 D HA 0.127 4.766 4.640 -0.001 0.000 0.224 321 D C 1.344 177.536 176.300 -0.180 0.000 1.171 321 D CA -0.142 53.791 54.000 -0.111 0.000 1.006 321 D CB -0.108 40.679 40.800 -0.022 0.000 1.073 321 D HN 0.595 nan 8.370 nan 0.000 0.513 322 I N -1.301 119.017 120.570 -0.420 0.000 3.176 322 I HA -0.013 4.156 4.170 -0.001 0.000 0.275 322 I C 0.333 176.266 176.117 -0.306 0.000 1.298 322 I CA 0.586 61.656 61.300 -0.383 0.000 1.445 322 I CB -0.252 37.431 38.000 -0.530 0.000 1.075 322 I HN 0.015 nan 8.210 nan 0.000 0.482 323 F N 0.562 120.441 119.950 -0.120 0.000 2.653 323 F HA 0.354 4.880 4.527 -0.002 0.000 0.304 323 F C 1.964 177.737 175.800 -0.046 0.000 1.092 323 F CA -0.444 57.490 58.000 -0.110 0.000 1.279 323 F CB -0.343 38.550 39.000 -0.179 0.000 1.044 323 F HN 0.034 nan 8.300 nan 0.000 0.564 324 M N 0.512 120.177 119.600 0.109 0.000 2.143 324 M HA -0.258 4.221 4.480 -0.001 0.000 0.258 324 M C 1.031 177.385 176.300 0.090 0.000 1.071 324 M CA 1.874 57.223 55.300 0.081 0.000 1.088 324 M CB -0.095 32.533 32.600 0.046 0.000 1.360 324 M HN 0.013 nan 8.290 nan 0.000 0.404 325 N N 0.637 119.406 118.700 0.115 0.000 2.314 325 N HA 0.213 4.953 4.740 -0.001 0.000 0.200 325 N C -0.150 175.445 175.510 0.142 0.000 1.135 325 N CA 0.190 53.309 53.050 0.116 0.000 0.835 325 N CB 0.107 38.664 38.487 0.116 0.000 0.989 325 N HN 0.380 nan 8.380 nan 0.000 0.478 326 L N 0.706 122.016 121.223 0.144 0.000 2.456 326 L HA 0.221 4.560 4.340 -0.001 0.000 0.257 326 L C 1.377 178.289 176.870 0.070 0.000 1.162 326 L CA -0.485 54.432 54.840 0.129 0.000 0.808 326 L CB 0.412 42.487 42.059 0.028 0.000 1.136 326 L HN 0.050 nan 8.230 nan 0.000 0.466 327 T N -2.227 112.361 114.554 0.055 0.000 2.754 327 T HA 0.097 4.446 4.350 -0.001 0.000 0.286 327 T C 0.881 175.580 174.700 -0.002 0.000 0.997 327 T CA -0.543 61.574 62.100 0.027 0.000 0.982 327 T CB 1.244 70.127 68.868 0.025 0.000 1.027 327 T HN 0.646 nan 8.240 nan 0.000 0.529 328 K N 0.416 120.811 120.400 -0.008 0.000 2.057 328 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 328 K C 2.272 178.847 176.600 -0.042 0.000 1.049 328 K CA 1.530 57.802 56.287 -0.025 0.000 0.931 328 K CB -0.273 32.215 32.500 -0.019 0.000 0.714 328 K HN 0.607 nan 8.250 nan 0.000 0.440 329 K N 0.856 121.236 120.400 -0.034 0.000 2.057 329 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 329 K C 1.995 178.560 176.600 -0.057 0.000 1.049 329 K CA 1.788 58.049 56.287 -0.043 0.000 0.931 329 K CB -0.047 32.436 32.500 -0.029 0.000 0.714 329 K HN 0.295 nan 8.250 nan 0.000 0.440 330 Q N -0.352 119.420 119.800 -0.046 0.000 2.119 330 Q HA -0.061 4.278 4.340 -0.001 0.000 0.201 330 Q C 2.178 178.087 176.000 -0.151 0.000 0.972 330 Q CA 1.297 57.059 55.803 -0.069 0.000 0.847 330 Q CB -0.036 28.690 28.738 -0.020 0.000 0.903 330 Q HN 0.274 nan 8.270 nan 0.000 0.433 331 R N 0.188 120.599 120.500 -0.149 0.000 2.115 331 R HA -0.144 4.195 4.340 -0.001 0.000 0.230 331 R C 2.250 178.433 176.300 -0.196 0.000 1.111 331 R CA 1.159 57.130 56.100 -0.216 0.000 0.976 331 R CB -0.059 30.155 30.300 -0.143 0.000 0.870 331 R HN 0.156 nan 8.270 nan 0.000 0.445 332 Q N 0.446 120.162 119.800 -0.139 0.000 2.046 332 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 332 Q C 1.721 177.647 176.000 -0.124 0.000 0.975 332 Q CA 2.114 57.840 55.803 -0.127 0.000 0.836 332 Q CB -0.285 28.395 28.738 -0.097 0.000 0.896 332 Q HN 0.121 nan 8.270 nan 0.000 0.428 333 T N 1.058 115.543 114.554 -0.116 0.000 2.821 333 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 333 T C 1.703 176.359 174.700 -0.073 0.000 1.046 333 T CA 1.199 63.242 62.100 -0.096 0.000 1.139 333 T CB -0.313 68.504 68.868 -0.086 0.000 0.871 333 T HN 0.334 nan 8.240 nan 0.000 0.454 334 L N 0.745 121.882 121.223 -0.142 0.000 2.056 334 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 334 L C 2.709 179.534 176.870 -0.075 0.000 1.078 334 L CA 1.434 56.172 54.840 -0.170 0.000 0.749 334 L CB -0.245 41.562 42.059 -0.419 0.000 0.901 334 L HN 0.057 nan 8.230 nan 0.000 0.433 335 R N 0.101 120.525 120.500 -0.126 0.000 2.083 335 R HA -0.261 4.079 4.340 -0.001 0.000 0.237 335 R C 2.457 178.766 176.300 0.016 0.000 1.137 335 R CA 2.174 58.210 56.100 -0.106 0.000 0.951 335 R CB -0.283 29.830 30.300 -0.311 0.000 0.851 335 R HN 0.356 nan 8.270 nan 0.000 0.434 336 K N 0.130 120.525 120.400 -0.008 0.000 2.057 336 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 336 K C 2.145 178.813 176.600 0.114 0.000 1.049 336 K CA 1.834 58.147 56.287 0.043 0.000 0.931 336 K CB -0.043 32.468 32.500 0.017 0.000 0.714 336 K HN 0.218 nan 8.250 nan 0.000 0.440 337 M N 0.236 119.914 119.600 0.130 0.000 2.175 337 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 337 M C 2.135 178.521 176.300 0.144 0.000 1.063 337 M CA 1.078 56.468 55.300 0.150 0.000 1.119 337 M CB -0.019 32.664 32.600 0.139 0.000 1.377 337 M HN -0.005 nan 8.290 nan 0.000 0.415 338 V N 0.788 120.821 119.914 0.199 0.000 2.307 338 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 338 V C 2.232 178.470 176.094 0.239 0.000 1.045 338 V CA 1.644 64.105 62.300 0.268 0.000 1.024 338 V CB -0.520 31.597 31.823 0.490 0.000 0.651 338 V HN 0.413 nan 8.190 nan 0.000 0.449 339 I N 0.040 120.762 120.570 0.254 0.000 2.151 339 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 339 I C 2.489 178.680 176.117 0.124 0.000 1.080 339 I CA 2.018 63.434 61.300 0.193 0.000 1.339 339 I CB -0.498 37.586 38.000 0.140 0.000 1.039 339 I HN 0.406 nan 8.210 nan 0.000 0.409 340 D N 0.708 121.173 120.400 0.109 0.000 2.104 340 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 340 D C 2.347 178.682 176.300 0.059 0.000 0.994 340 D CA 1.607 55.652 54.000 0.076 0.000 0.830 340 D CB 0.028 40.875 40.800 0.079 0.000 0.959 340 D HN 0.280 nan 8.370 nan 0.000 0.452 341 M N -0.085 119.556 119.600 0.068 0.000 2.132 341 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 341 M C 2.389 178.725 176.300 0.061 0.000 1.065 341 M CA 0.754 56.083 55.300 0.048 0.000 1.122 341 M CB 0.009 32.636 32.600 0.044 0.000 1.365 341 M HN -0.084 nan 8.290 nan 0.000 0.411 342 V N 0.565 120.534 119.914 0.092 0.000 2.453 342 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 342 V C 2.211 178.369 176.094 0.107 0.000 1.048 342 V CA 1.305 63.676 62.300 0.118 0.000 1.049 342 V CB -0.564 31.336 31.823 0.128 0.000 0.672 342 V HN 0.459 nan 8.190 nan 0.000 0.457 343 L N 0.302 121.569 121.223 0.073 0.000 2.141 343 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 343 L C 2.543 179.431 176.870 0.029 0.000 1.094 343 L CA 1.295 56.162 54.840 0.044 0.000 0.763 343 L CB -0.631 41.444 42.059 0.027 0.000 0.908 343 L HN 0.361 nan 8.230 nan 0.000 0.437 344 A N -0.267 122.562 122.820 0.015 0.000 2.209 344 A HA -0.113 4.206 4.320 -0.001 0.000 0.212 344 A C 2.158 179.707 177.584 -0.059 0.000 1.158 344 A CA 1.475 53.485 52.037 -0.044 0.000 0.742 344 A CB -0.721 18.245 19.000 -0.057 0.000 0.790 344 A HN 0.502 nan 8.150 nan 0.000 0.472 345 T N -2.533 112.058 114.554 0.061 0.000 3.148 345 T HA 0.034 4.383 4.350 -0.001 0.000 0.253 345 T C 0.411 175.217 174.700 0.177 0.000 1.134 345 T CA 0.325 62.523 62.100 0.165 0.000 1.051 345 T CB -0.356 68.672 68.868 0.266 0.000 0.959 345 T HN 0.293 nan 8.240 nan 0.000 0.525 346 D N 1.313 121.772 120.400 0.099 0.000 2.358 346 D HA 0.096 4.735 4.640 -0.001 0.000 0.258 346 D C 1.231 177.589 176.300 0.097 0.000 1.223 346 D CA -0.441 53.617 54.000 0.097 0.000 0.886 346 D CB 0.709 41.539 40.800 0.051 0.000 1.120 346 D HN -0.085 nan 8.370 nan 0.000 0.482 347 M N 2.614 122.305 119.600 0.151 0.000 2.202 347 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 347 M C 2.022 178.417 176.300 0.158 0.000 1.063 347 M CA 1.085 56.496 55.300 0.185 0.000 1.097 347 M CB -1.271 31.439 32.600 0.183 0.000 1.382 347 M HN 0.562 nan 8.290 nan 0.000 0.413 348 S N -0.598 115.165 115.700 0.106 0.000 2.500 348 S HA -0.085 4.384 4.470 -0.001 0.000 0.239 348 S C 1.532 176.177 174.600 0.074 0.000 0.989 348 S CA 0.732 58.983 58.200 0.086 0.000 0.951 348 S CB -0.196 63.038 63.200 0.056 0.000 0.759 348 S HN 0.359 nan 8.310 nan 0.000 0.523 349 K N 0.316 120.750 120.400 0.057 0.000 2.367 349 K HA 0.149 4.468 4.320 -0.001 0.000 0.194 349 K C 1.485 178.078 176.600 -0.012 0.000 1.027 349 K CA 0.541 56.833 56.287 0.008 0.000 1.075 349 K CB -0.459 32.023 32.500 -0.030 0.000 0.845 349 K HN 0.636 nan 8.250 nan 0.000 0.529 350 H N 1.578 120.624 119.070 -0.039 0.000 2.289 350 H HA -0.159 4.396 4.556 -0.001 0.000 0.294 350 H C 1.977 177.332 175.328 0.044 0.000 1.095 350 H CA 2.316 58.365 56.048 0.002 0.000 1.256 350 H CB 0.111 29.975 29.762 0.169 0.000 1.359 350 H HN -0.091 nan 8.280 nan 0.000 0.487 351 M N -0.284 119.285 119.600 -0.052 0.000 2.065 351 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 351 M C 2.793 179.027 176.300 -0.111 0.000 1.069 351 M CA 2.017 57.265 55.300 -0.086 0.000 1.110 351 M CB -0.932 31.698 32.600 0.051 0.000 1.328 351 M HN 0.361 nan 8.290 nan 0.000 0.405 352 S N -0.463 115.198 115.700 -0.065 0.000 2.383 352 S HA -0.132 4.337 4.470 -0.001 0.000 0.229 352 S C 1.840 176.390 174.600 -0.083 0.000 1.030 352 S CA 1.257 59.424 58.200 -0.055 0.000 1.002 352 S CB -0.406 62.775 63.200 -0.032 0.000 0.829 352 S HN 0.380 nan 8.310 nan 0.000 0.467 353 L N 1.305 122.452 121.223 -0.126 0.000 2.027 353 L HA 0.099 4.438 4.340 -0.001 0.000 0.206 353 L C 2.168 178.965 176.870 -0.121 0.000 1.074 353 L CA 1.603 56.366 54.840 -0.127 0.000 0.745 353 L CB -0.906 41.039 42.059 -0.190 0.000 0.898 353 L HN 0.454 nan 8.230 nan 0.000 0.433 354 L N -0.360 120.738 121.223 -0.209 0.000 2.083 354 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 354 L C 2.425 179.241 176.870 -0.090 0.000 1.083 354 L CA 2.037 56.775 54.840 -0.170 0.000 0.752 354 L CB -1.105 40.778 42.059 -0.293 0.000 0.899 354 L HN 0.248 nan 8.230 nan 0.000 0.433 355 A N -0.615 122.156 122.820 -0.083 0.000 1.858 355 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 355 A C 1.998 179.560 177.584 -0.036 0.000 1.190 355 A CA 1.817 53.827 52.037 -0.046 0.000 0.617 355 A CB -0.938 18.041 19.000 -0.035 0.000 0.827 355 A HN 0.503 nan 8.150 nan 0.000 0.443 356 D N -0.484 119.894 120.400 -0.038 0.000 2.149 356 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 356 D C 1.785 178.069 176.300 -0.026 0.000 0.990 356 D CA 1.184 55.167 54.000 -0.029 0.000 0.839 356 D CB -0.395 40.389 40.800 -0.028 0.000 0.948 356 D HN 0.322 nan 8.370 nan 0.000 0.460 357 L N 1.036 122.244 121.223 -0.026 0.000 2.046 357 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 357 L C 1.906 178.759 176.870 -0.028 0.000 1.077 357 L CA 1.780 56.610 54.840 -0.017 0.000 0.747 357 L CB -0.278 41.784 42.059 0.004 0.000 0.896 357 L HN -0.140 nan 8.230 nan 0.000 0.432 358 K N -1.443 118.940 120.400 -0.028 0.000 2.097 358 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 358 K C 1.897 178.480 176.600 -0.030 0.000 1.049 358 K CA 1.816 58.086 56.287 -0.029 0.000 0.933 358 K CB -0.242 32.245 32.500 -0.022 0.000 0.717 358 K HN 0.394 nan 8.250 nan 0.000 0.442 359 T N 1.311 115.848 114.554 -0.027 0.000 2.746 359 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 359 T C 1.691 176.372 174.700 -0.031 0.000 1.039 359 T CA 1.360 63.445 62.100 -0.025 0.000 1.142 359 T CB -0.088 68.768 68.868 -0.021 0.000 0.866 359 T HN 0.271 nan 8.240 nan 0.000 0.444 360 M N 0.960 120.539 119.600 -0.035 0.000 2.117 360 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 360 M C 2.099 178.365 176.300 -0.058 0.000 1.065 360 M CA 1.440 56.714 55.300 -0.044 0.000 1.114 360 M CB -0.280 32.293 32.600 -0.045 0.000 1.361 360 M HN 0.061 nan 8.290 nan 0.000 0.408 361 V N 0.868 120.744 119.914 -0.063 0.000 2.392 361 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 361 V C 2.033 178.091 176.094 -0.060 0.000 1.059 361 V CA 2.223 64.478 62.300 -0.076 0.000 1.051 361 V CB -0.976 30.803 31.823 -0.073 0.000 0.658 361 V HN 0.556 nan 8.190 nan 0.000 0.455 362 E N 0.414 120.587 120.200 -0.046 0.000 2.051 362 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 362 E C 2.125 178.703 176.600 -0.037 0.000 0.991 362 E CA 1.921 58.300 56.400 -0.037 0.000 0.799 362 E CB -0.230 29.454 29.700 -0.028 0.000 0.748 362 E HN 0.786 nan 8.360 nan 0.000 0.449 363 T N -0.346 114.184 114.554 -0.039 0.000 3.122 363 T HA 0.070 4.419 4.350 -0.001 0.000 0.250 363 T C 0.403 175.075 174.700 -0.046 0.000 1.067 363 T CA -0.495 61.583 62.100 -0.037 0.000 0.966 363 T CB -0.317 68.532 68.868 -0.031 0.000 1.002 363 T HN 0.047 nan 8.240 nan 0.000 0.542 364 K N 1.709 122.075 120.400 -0.057 0.000 2.489 364 K HA 0.149 4.468 4.320 -0.001 0.000 0.278 364 K C -0.595 175.967 176.600 -0.064 0.000 1.000 364 K CA -0.066 56.179 56.287 -0.070 0.000 1.012 364 K CB 0.408 32.854 32.500 -0.090 0.000 0.903 364 K HN 0.182 nan 8.250 nan 0.000 0.485 365 K N 2.018 122.379 120.400 -0.066 0.000 2.156 365 K HA 0.509 4.828 4.320 -0.001 0.000 0.254 365 K C -1.178 175.381 176.600 -0.069 0.000 0.950 365 K CA -1.064 55.188 56.287 -0.059 0.000 0.849 365 K CB 2.287 34.756 32.500 -0.052 0.000 1.100 365 K HN 0.409 nan 8.250 nan 0.000 0.434 366 V N 1.097 120.973 119.914 -0.062 0.000 3.114 366 V HA 0.433 4.552 4.120 -0.001 0.000 0.308 366 V C -0.583 175.477 176.094 -0.056 0.000 1.168 366 V CA -0.486 61.774 62.300 -0.067 0.000 1.015 366 V CB 2.451 34.233 31.823 -0.068 0.000 1.050 366 V HN 1.025 nan 8.190 nan 0.000 0.433 367 T N 0.602 115.122 114.554 -0.056 0.000 2.824 367 T HA 0.308 4.657 4.350 -0.001 0.000 0.277 367 T C 1.460 176.136 174.700 -0.041 0.000 0.975 367 T CA 0.305 62.377 62.100 -0.047 0.000 0.966 367 T CB 1.130 69.969 68.868 -0.047 0.000 1.054 367 T HN 1.220 nan 8.240 nan 0.000 0.533 368 S N 0.950 116.629 115.700 -0.034 0.000 2.374 368 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 368 S C 2.130 176.712 174.600 -0.030 0.000 1.037 368 S CA 1.431 59.614 58.200 -0.029 0.000 1.024 368 S CB -1.442 61.743 63.200 -0.025 0.000 0.861 368 S HN 0.969 nan 8.310 nan 0.000 0.456 369 S N 0.726 116.407 115.700 -0.032 0.000 2.515 369 S HA 0.392 4.862 4.470 -0.001 0.000 0.231 369 S C 1.623 176.201 174.600 -0.036 0.000 0.987 369 S CA 0.475 58.656 58.200 -0.031 0.000 0.936 369 S CB -0.617 62.565 63.200 -0.030 0.000 0.766 369 S HN 1.553 nan 8.310 nan 0.000 0.528 370 G N 0.160 108.934 108.800 -0.043 0.000 2.144 370 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 370 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 370 G C -0.076 174.786 174.900 -0.063 0.000 0.988 370 G CA -0.144 44.925 45.100 -0.051 0.000 0.659 370 G HN 0.568 nan 8.290 nan 0.000 0.522 371 V N 1.889 121.764 119.914 -0.064 0.000 2.546 371 V HA 0.488 4.607 4.120 -0.001 0.000 0.284 371 V C 1.425 177.462 176.094 -0.094 0.000 1.050 371 V CA -0.692 61.561 62.300 -0.078 0.000 0.981 371 V CB 1.576 33.357 31.823 -0.070 0.000 0.990 371 V HN 0.352 nan 8.190 nan 0.000 0.474 372 L N 4.958 126.110 121.223 -0.118 0.000 2.514 372 L HA 0.148 4.487 4.340 -0.001 0.000 0.280 372 L C -0.220 176.571 176.870 -0.132 0.000 1.223 372 L CA 0.246 55.007 54.840 -0.133 0.000 0.864 372 L CB 0.266 42.225 42.059 -0.167 0.000 1.118 372 L HN 0.474 nan 8.230 nan 0.000 0.494 373 L N 5.483 126.637 121.223 -0.115 0.000 2.301 373 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 373 L C -0.517 176.290 176.870 -0.105 0.000 1.022 373 L CA -0.101 54.677 54.840 -0.104 0.000 0.854 373 L CB 0.830 42.843 42.059 -0.076 0.000 1.226 373 L HN 0.468 nan 8.230 nan 0.000 0.429 374 L N 2.597 123.742 121.223 -0.130 0.000 2.494 374 L HA 0.280 4.619 4.340 -0.001 0.000 0.251 374 L C 1.365 178.188 176.870 -0.079 0.000 1.119 374 L CA -0.047 54.725 54.840 -0.113 0.000 1.026 374 L CB 0.658 42.621 42.059 -0.160 0.000 1.370 374 L HN 0.768 nan 8.230 nan 0.000 0.426 375 D N 2.254 122.623 120.400 -0.052 0.000 2.126 375 D HA -0.174 4.465 4.640 -0.001 0.000 0.190 375 D C 0.740 177.041 176.300 0.001 0.000 1.001 375 D CA 1.822 55.806 54.000 -0.027 0.000 0.841 375 D CB -0.244 40.543 40.800 -0.020 0.000 0.949 375 D HN 0.633 nan 8.370 nan 0.000 0.446 376 N N -1.824 116.883 118.700 0.013 0.000 2.459 376 N HA 0.275 5.014 4.740 -0.001 0.000 0.288 376 N C 0.500 176.061 175.510 0.085 0.000 1.186 376 N CA -0.494 52.590 53.050 0.058 0.000 0.917 376 N CB 1.671 40.193 38.487 0.058 0.000 1.219 376 N HN 0.284 nan 8.380 nan 0.000 0.525 377 Y N 1.725 122.039 120.300 0.023 0.000 2.151 377 Y HA -0.277 4.272 4.550 -0.001 0.000 0.284 377 Y C 2.106 178.033 175.900 0.047 0.000 1.166 377 Y CA 2.489 60.614 58.100 0.041 0.000 1.163 377 Y CB -0.694 37.785 38.460 0.033 0.000 0.974 377 Y HN 0.616 nan 8.280 nan 0.000 0.511 378 T N 0.306 114.860 114.554 0.000 0.000 2.665 378 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 378 T C 1.443 176.072 174.700 -0.118 0.000 1.035 378 T CA 1.744 63.798 62.100 -0.076 0.000 1.151 378 T CB -0.400 68.483 68.868 0.024 0.000 0.862 378 T HN 0.451 nan 8.240 nan 0.000 0.438 379 D N 0.633 120.993 120.400 -0.067 0.000 2.144 379 D HA -0.009 4.631 4.640 -0.001 0.000 0.200 379 D C 2.428 178.703 176.300 -0.041 0.000 0.978 379 D CA 0.728 54.697 54.000 -0.052 0.000 0.833 379 D CB -0.149 40.625 40.800 -0.043 0.000 0.961 379 D HN 0.367 nan 8.370 nan 0.000 0.470 380 R N 0.220 120.690 120.500 -0.051 0.000 2.066 380 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 380 R C 2.308 178.640 176.300 0.054 0.000 1.131 380 R CA 0.577 56.727 56.100 0.084 0.000 0.955 380 R CB -0.330 30.041 30.300 0.118 0.000 0.851 380 R HN 0.134 nan 8.270 nan 0.000 0.432 381 I N 1.184 121.612 120.570 -0.236 0.000 2.676 381 I HA -0.192 3.977 4.170 -0.001 0.000 0.259 381 I C 2.290 178.344 176.117 -0.106 0.000 1.194 381 I CA 1.344 62.496 61.300 -0.248 0.000 1.473 381 I CB -0.132 37.547 38.000 -0.535 0.000 1.096 381 I HN 0.142 nan 8.210 nan 0.000 0.443 382 Q N -0.421 119.332 119.800 -0.079 0.000 2.083 382 Q HA -0.123 4.216 4.340 -0.001 0.000 0.198 382 Q C 2.221 178.244 176.000 0.037 0.000 0.969 382 Q CA 1.707 57.495 55.803 -0.025 0.000 0.838 382 Q CB 0.107 28.829 28.738 -0.027 0.000 0.900 382 Q HN 0.433 nan 8.270 nan 0.000 0.436 383 V N 1.131 121.095 119.914 0.084 0.000 2.343 383 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 383 V C 2.281 178.501 176.094 0.210 0.000 1.051 383 V CA 1.445 63.859 62.300 0.191 0.000 1.036 383 V CB -0.456 31.516 31.823 0.248 0.000 0.654 383 V HN 0.392 nan 8.190 nan 0.000 0.451 384 L N -0.799 120.483 121.223 0.099 0.000 2.131 384 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 384 L C 2.780 179.642 176.870 -0.014 0.000 1.092 384 L CA 1.464 56.285 54.840 -0.031 0.000 0.759 384 L CB -0.583 41.388 42.059 -0.148 0.000 0.903 384 L HN 0.247 nan 8.230 nan 0.000 0.435 385 R N -0.024 120.478 120.500 0.004 0.000 2.073 385 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 385 R C 2.091 178.403 176.300 0.020 0.000 1.134 385 R CA 1.447 57.548 56.100 0.001 0.000 0.952 385 R CB -0.308 29.987 30.300 -0.008 0.000 0.850 385 R HN 0.469 nan 8.270 nan 0.000 0.433 386 N N 0.490 119.222 118.700 0.054 0.000 2.244 386 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 386 N C 1.794 177.246 175.510 -0.097 0.000 1.016 386 N CA 0.923 54.014 53.050 0.068 0.000 0.866 386 N CB -0.036 38.546 38.487 0.159 0.000 0.980 386 N HN 0.258 nan 8.380 nan 0.000 0.430 387 M N 0.818 120.353 119.600 -0.107 0.000 2.086 387 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 387 M C 1.806 177.930 176.300 -0.294 0.000 1.067 387 M CA 1.377 56.447 55.300 -0.383 0.000 1.116 387 M CB 0.078 32.596 32.600 -0.136 0.000 1.348 387 M HN -0.140 nan 8.290 nan 0.000 0.407 388 V N -0.403 119.424 119.914 -0.144 0.000 2.515 388 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 388 V C 2.312 178.351 176.094 -0.092 0.000 1.058 388 V CA 2.106 64.331 62.300 -0.125 0.000 1.064 388 V CB -1.239 30.530 31.823 -0.091 0.000 0.675 388 V HN 0.587 nan 8.190 nan 0.000 0.461 389 H N -0.414 118.563 119.070 -0.155 0.000 2.389 389 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 389 H C 2.210 177.449 175.328 -0.148 0.000 1.081 389 H CA 2.024 58.012 56.048 -0.100 0.000 1.345 389 H CB -0.535 29.195 29.762 -0.052 0.000 1.393 389 H HN 0.405 nan 8.280 nan 0.000 0.520 390 C N 0.218 119.286 119.300 -0.388 0.000 2.446 390 C HA 0.086 4.545 4.460 -0.001 0.000 0.277 390 C C 3.094 178.011 174.990 -0.122 0.000 1.275 390 C CA 0.903 59.552 59.018 -0.616 0.000 1.727 390 C CB -1.240 25.709 27.740 -1.319 0.000 2.010 390 C HN 0.771 nan 8.230 nan 0.000 0.486 391 A N 0.326 123.080 122.820 -0.110 0.000 1.902 391 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 391 A C 1.907 179.460 177.584 -0.052 0.000 1.181 391 A CA 2.217 54.255 52.037 0.002 0.000 0.623 391 A CB -0.673 18.276 19.000 -0.084 0.000 0.818 391 A HN 0.536 nan 8.150 nan 0.000 0.443 392 D N -0.240 120.106 120.400 -0.090 0.000 2.144 392 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 392 D C 0.973 177.331 176.300 0.097 0.000 0.984 392 D CA 0.884 54.887 54.000 0.004 0.000 0.834 392 D CB -0.109 40.724 40.800 0.054 0.000 0.955 392 D HN 0.398 nan 8.370 nan 0.000 0.465 393 L N 0.492 121.741 121.223 0.045 0.000 3.073 393 L HA 0.202 4.541 4.340 -0.001 0.000 0.242 393 L C 1.170 178.185 176.870 0.243 0.000 1.317 393 L CA -0.121 54.786 54.840 0.113 0.000 1.081 393 L CB 0.371 42.402 42.059 -0.047 0.000 1.456 393 L HN -0.041 nan 8.230 nan 0.000 0.525 394 S N -3.538 112.263 115.700 0.169 0.000 2.540 394 S HA 0.036 4.505 4.470 -0.001 0.000 0.218 394 S C 1.168 175.711 174.600 -0.095 0.000 0.977 394 S CA -0.302 57.987 58.200 0.147 0.000 0.918 394 S CB -0.180 63.146 63.200 0.210 0.000 0.806 394 S HN 0.498 nan 8.310 nan 0.000 0.496 395 N N 3.021 121.651 118.700 -0.118 0.000 2.037 395 N HA -0.081 4.658 4.740 -0.001 0.000 0.196 395 N C -1.324 174.022 175.510 -0.273 0.000 1.034 395 N CA 1.708 54.685 53.050 -0.122 0.000 0.861 395 N CB -0.848 37.650 38.487 0.019 0.000 1.039 395 N HN 0.415 nan 8.380 nan 0.000 0.427 396 P HA -0.068 nan 4.420 nan 0.000 0.230 396 P C 0.919 177.854 177.300 -0.609 0.000 1.158 396 P CA 1.191 63.544 63.100 -1.244 0.000 0.769 396 P CB -0.049 31.224 31.700 -0.711 0.000 0.807 397 T N -5.107 109.230 114.554 -0.361 0.000 3.086 397 T HA 0.166 4.515 4.350 -0.001 0.000 0.250 397 T C 0.818 175.538 174.700 0.033 0.000 1.074 397 T CA -0.140 61.825 62.100 -0.224 0.000 0.988 397 T CB -0.233 68.361 68.868 -0.456 0.000 0.988 397 T HN -0.167 nan 8.240 nan 0.000 0.530 398 K N 2.449 122.836 120.400 -0.021 0.000 2.148 398 K HA 0.461 4.781 4.320 -0.001 0.000 0.239 398 K C 0.667 177.314 176.600 0.078 0.000 1.018 398 K CA -0.383 55.920 56.287 0.028 0.000 0.923 398 K CB 1.139 33.649 32.500 0.016 0.000 1.117 398 K HN 0.426 nan 8.250 nan 0.000 0.477 399 S N 0.175 115.919 115.700 0.073 0.000 2.558 399 S HA -0.074 4.396 4.470 -0.001 0.000 0.287 399 S C 1.339 175.969 174.600 0.050 0.000 1.321 399 S CA -0.378 57.848 58.200 0.045 0.000 1.048 399 S CB 0.257 63.466 63.200 0.014 0.000 0.844 399 S HN 0.532 nan 8.310 nan 0.000 0.512 400 L N 1.836 123.047 121.223 -0.020 0.000 2.127 400 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 400 L C 2.562 179.324 176.870 -0.180 0.000 1.089 400 L CA 2.375 57.150 54.840 -0.109 0.000 0.757 400 L CB -1.153 40.688 42.059 -0.364 0.000 0.899 400 L HN 1.028 nan 8.230 nan 0.000 0.434 401 E N -0.612 119.483 120.200 -0.174 0.000 2.085 401 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 401 E C 2.140 178.610 176.600 -0.218 0.000 0.994 401 E CA 1.848 58.122 56.400 -0.209 0.000 0.801 401 E CB -0.164 29.433 29.700 -0.172 0.000 0.743 401 E HN 0.620 nan 8.360 nan 0.000 0.453 402 L N -0.179 120.978 121.223 -0.111 0.000 2.068 402 L HA -0.137 4.202 4.340 -0.001 0.000 0.204 402 L C 2.659 179.570 176.870 0.068 0.000 1.076 402 L CA 0.907 55.681 54.840 -0.110 0.000 0.753 402 L CB -0.774 41.353 42.059 0.113 0.000 0.910 402 L HN 0.233 nan 8.230 nan 0.000 0.439 403 Y N 1.852 122.221 120.300 0.114 0.000 2.102 403 Y HA -0.317 4.232 4.550 -0.001 0.000 0.280 403 Y C 2.705 178.724 175.900 0.198 0.000 1.178 403 Y CA 1.588 59.842 58.100 0.256 0.000 1.146 403 Y CB -0.556 38.020 38.460 0.193 0.000 0.968 403 Y HN 0.051 nan 8.280 nan 0.000 0.504 404 R N -0.196 120.299 120.500 -0.009 0.000 2.105 404 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 404 R C 2.309 178.559 176.300 -0.084 0.000 1.135 404 R CA 1.873 57.902 56.100 -0.117 0.000 0.967 404 R CB -0.368 29.780 30.300 -0.253 0.000 0.861 404 R HN 0.550 nan 8.270 nan 0.000 0.442 405 Q N -0.695 118.978 119.800 -0.212 0.000 2.079 405 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 405 Q C 1.845 177.790 176.000 -0.091 0.000 0.974 405 Q CA 1.472 57.071 55.803 -0.340 0.000 0.840 405 Q CB -0.143 28.057 28.738 -0.897 0.000 0.898 405 Q HN 0.477 nan 8.270 nan 0.000 0.430 406 W N 0.595 121.985 121.300 0.150 0.000 2.363 406 W HA -0.155 4.504 4.660 -0.001 0.000 0.296 406 W C 2.360 178.960 176.519 0.136 0.000 1.212 406 W CA 1.028 58.526 57.345 0.254 0.000 1.260 406 W CB -0.119 29.543 29.460 0.337 0.000 1.131 406 W HN 0.093 nan 8.180 nan 0.000 0.530 407 T N -0.131 114.586 114.554 0.272 0.000 2.821 407 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 407 T C 1.041 175.715 174.700 -0.045 0.000 1.046 407 T CA 1.642 63.764 62.100 0.037 0.000 1.139 407 T CB -0.437 68.407 68.868 -0.041 0.000 0.871 407 T HN 0.057 nan 8.240 nan 0.000 0.454 408 D N 1.094 121.493 120.400 -0.001 0.000 2.117 408 D HA -0.031 4.609 4.640 -0.001 0.000 0.197 408 D C 2.365 178.639 176.300 -0.044 0.000 0.987 408 D CA 0.926 54.908 54.000 -0.030 0.000 0.829 408 D CB -0.210 40.575 40.800 -0.025 0.000 0.961 408 D HN 0.309 nan 8.370 nan 0.000 0.460 409 R N -0.052 120.473 120.500 0.041 0.000 2.075 409 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 409 R C 2.301 178.592 176.300 -0.015 0.000 1.126 409 R CA 0.556 56.712 56.100 0.093 0.000 0.963 409 R CB -0.305 30.162 30.300 0.279 0.000 0.858 409 R HN 0.121 nan 8.270 nan 0.000 0.435 410 I N 0.299 120.765 120.570 -0.172 0.000 2.315 410 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 410 I C 1.715 177.331 176.117 -0.834 0.000 1.117 410 I CA 1.488 62.374 61.300 -0.690 0.000 1.404 410 I CB 0.030 37.378 38.000 -1.086 0.000 1.071 410 I HN 0.116 nan 8.210 nan 0.000 0.419 411 M N -0.267 118.935 119.600 -0.664 0.000 2.132 411 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 411 M C 2.224 177.943 176.300 -0.968 0.000 1.065 411 M CA 1.441 56.222 55.300 -0.865 0.000 1.122 411 M CB -1.465 30.775 32.600 -0.600 0.000 1.365 411 M HN 0.364 nan 8.290 nan 0.000 0.411 412 E N 0.270 120.212 120.200 -0.429 0.000 2.077 412 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 412 E C 1.976 178.526 176.600 -0.083 0.000 0.989 412 E CA 1.425 57.737 56.400 -0.147 0.000 0.800 412 E CB 0.050 29.740 29.700 -0.017 0.000 0.746 412 E HN 0.574 nan 8.360 nan 0.000 0.452 413 E N -0.675 119.471 120.200 -0.090 0.000 2.072 413 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 413 E C 1.830 178.522 176.600 0.153 0.000 0.985 413 E CA 0.847 57.278 56.400 0.051 0.000 0.801 413 E CB -0.082 29.675 29.700 0.095 0.000 0.750 413 E HN 0.223 nan 8.360 nan 0.000 0.452 414 F N 0.169 119.977 119.950 -0.236 0.000 2.161 414 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 414 F C 1.996 177.773 175.800 -0.040 0.000 1.089 414 F CA 0.835 58.719 58.000 -0.193 0.000 1.282 414 F CB -0.772 38.042 39.000 -0.310 0.000 1.010 414 F HN 0.123 nan 8.300 nan 0.000 0.485 415 F N 0.080 120.124 119.950 0.157 0.000 2.234 415 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 415 F C 2.378 178.199 175.800 0.036 0.000 1.087 415 F CA 0.610 58.645 58.000 0.058 0.000 1.340 415 F CB -1.433 37.576 39.000 0.015 0.000 1.031 415 F HN -0.008 nan 8.300 nan 0.000 0.500 416 Q N 0.330 120.253 119.800 0.204 0.000 2.096 416 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 416 Q C 2.282 178.321 176.000 0.064 0.000 0.982 416 Q CA 1.542 57.412 55.803 0.112 0.000 0.850 416 Q CB -0.836 27.948 28.738 0.078 0.000 0.901 416 Q HN 0.557 nan 8.270 nan 0.000 0.422 417 Q N -0.398 119.426 119.800 0.040 0.000 2.119 417 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 417 Q C 1.958 177.998 176.000 0.067 0.000 0.972 417 Q CA 1.408 57.184 55.803 -0.044 0.000 0.847 417 Q CB -0.285 28.391 28.738 -0.102 0.000 0.903 417 Q HN 0.440 nan 8.270 nan 0.000 0.433 418 G N 0.868 109.738 108.800 0.116 0.000 2.446 418 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 418 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 418 G C 0.970 175.933 174.900 0.105 0.000 1.168 418 G CA 1.156 46.331 45.100 0.125 0.000 0.771 418 G HN 0.388 nan 8.290 nan 0.000 0.551 419 D N 0.768 121.224 120.400 0.094 0.000 2.097 419 D HA -0.066 4.573 4.640 -0.001 0.000 0.195 419 D C 2.470 178.828 176.300 0.096 0.000 0.989 419 D CA 0.903 54.948 54.000 0.075 0.000 0.827 419 D CB -0.249 40.588 40.800 0.062 0.000 0.966 419 D HN 0.300 nan 8.370 nan 0.000 0.456 420 K N 0.683 121.148 120.400 0.108 0.000 2.113 420 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 420 K C 2.089 178.839 176.600 0.250 0.000 1.047 420 K CA 1.075 57.460 56.287 0.163 0.000 0.928 420 K CB -0.104 32.466 32.500 0.118 0.000 0.716 420 K HN 0.302 nan 8.250 nan 0.000 0.446 421 E N 0.303 120.663 120.200 0.267 0.000 2.077 421 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 421 E C 2.199 178.863 176.600 0.107 0.000 0.989 421 E CA 0.782 57.310 56.400 0.212 0.000 0.800 421 E CB -0.052 29.761 29.700 0.188 0.000 0.746 421 E HN 0.225 nan 8.360 nan 0.000 0.452 422 R N 1.410 121.966 120.500 0.094 0.000 2.073 422 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 422 R C 1.892 178.226 176.300 0.057 0.000 1.134 422 R CA 1.667 57.805 56.100 0.064 0.000 0.952 422 R CB -0.055 30.282 30.300 0.061 0.000 0.850 422 R HN 0.178 nan 8.270 nan 0.000 0.433 423 E N -0.002 120.239 120.200 0.068 0.000 2.160 423 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 423 E C 1.721 178.351 176.600 0.050 0.000 0.991 423 E CA 1.099 57.534 56.400 0.058 0.000 0.810 423 E CB -0.021 29.720 29.700 0.068 0.000 0.742 423 E HN 0.396 nan 8.360 nan 0.000 0.466 424 R N -0.213 120.320 120.500 0.056 0.000 2.359 424 R HA 0.131 4.470 4.340 -0.001 0.000 0.231 424 R C 0.723 177.023 176.300 -0.001 0.000 0.913 424 R CA 0.421 56.536 56.100 0.024 0.000 1.075 424 R CB 0.654 30.964 30.300 0.016 0.000 1.087 424 R HN 0.153 nan 8.270 nan 0.000 0.515 425 G N 2.135 110.941 108.800 0.011 0.000 2.295 425 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.287 425 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.287 425 G C -0.026 174.867 174.900 -0.012 0.000 1.055 425 G CA 0.357 45.458 45.100 0.002 0.000 0.922 425 G HN 0.193 nan 8.290 nan 0.000 0.503 426 M N -0.289 119.305 119.600 -0.010 0.000 2.762 426 M HA 0.699 5.178 4.480 -0.001 0.000 0.306 426 M C 0.600 176.899 176.300 -0.002 0.000 1.223 426 M CA -0.139 55.145 55.300 -0.027 0.000 0.896 426 M CB 1.276 33.838 32.600 -0.064 0.000 1.684 426 M HN 0.414 nan 8.290 nan 0.000 0.491 427 E N 1.659 121.855 120.200 -0.007 0.000 2.344 427 E HA 0.317 4.666 4.350 -0.001 0.000 0.270 427 E C -0.521 176.093 176.600 0.023 0.000 1.021 427 E CA -0.537 55.867 56.400 0.007 0.000 0.887 427 E CB 0.063 29.763 29.700 -0.001 0.000 0.997 427 E HN 0.463 nan 8.360 nan 0.000 0.429 428 I N 2.918 123.509 120.570 0.036 0.000 2.587 428 I HA 0.033 4.202 4.170 -0.001 0.000 0.284 428 I C 0.769 176.910 176.117 0.040 0.000 1.134 428 I CA -0.229 61.102 61.300 0.051 0.000 1.410 428 I CB -0.200 37.835 38.000 0.058 0.000 1.392 428 I HN 0.460 nan 8.210 nan 0.000 0.545 429 S N 8.589 124.312 115.700 0.037 0.000 2.573 429 S HA 0.144 4.614 4.470 -0.001 0.000 0.277 429 S C -2.064 172.538 174.600 0.003 0.000 1.346 429 S CA -0.612 57.590 58.200 0.005 0.000 1.034 429 S CB 0.085 63.270 63.200 -0.026 0.000 0.879 429 S HN 0.442 nan 8.310 nan 0.000 0.528 430 P HA 0.101 nan 4.420 nan 0.000 0.264 430 P C 0.359 177.672 177.300 0.023 0.000 1.193 430 P CA 0.578 63.685 63.100 0.011 0.000 0.763 430 P CB 0.094 31.793 31.700 -0.002 0.000 0.810 431 M N -0.120 119.539 119.600 0.097 0.000 2.931 431 M HA -0.255 4.224 4.480 -0.001 0.000 0.190 431 M C 0.220 176.690 176.300 0.283 0.000 0.626 431 M CA 0.700 56.116 55.300 0.193 0.000 0.722 431 M CB -2.509 30.220 32.600 0.215 0.000 2.597 431 M HN 0.342 nan 8.290 nan 0.000 0.299 432 C N 0.571 119.984 119.300 0.188 0.000 2.754 432 C HA 0.175 4.634 4.460 -0.001 0.000 0.276 432 C C 0.900 176.068 174.990 0.297 0.000 1.264 432 C CA -0.266 58.902 59.018 0.251 0.000 1.700 432 C CB -0.587 27.199 27.740 0.077 0.000 1.885 432 C HN 0.386 nan 8.230 nan 0.000 0.607 433 D N 1.406 121.934 120.400 0.214 0.000 2.443 433 D HA 0.097 4.737 4.640 -0.001 0.000 0.221 433 D C 1.132 177.354 176.300 -0.131 0.000 1.097 433 D CA -0.039 53.987 54.000 0.044 0.000 0.865 433 D CB 0.829 41.663 40.800 0.057 0.000 1.034 433 D HN 0.470 nan 8.370 nan 0.000 0.511 434 K N 3.113 123.137 120.400 -0.626 0.000 2.211 434 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 434 K C 1.085 177.337 176.600 -0.580 0.000 1.047 434 K CA 0.956 56.493 56.287 -1.250 0.000 0.935 434 K CB -0.061 31.549 32.500 -1.484 0.000 0.728 434 K HN 0.438 nan 8.250 nan 0.000 0.452 435 H N 1.574 120.508 119.070 -0.228 0.000 2.333 435 H HA -0.036 4.520 4.556 -0.002 0.000 0.302 435 H C 1.709 177.000 175.328 -0.063 0.000 1.075 435 H CA 1.933 57.908 56.048 -0.121 0.000 1.348 435 H CB -0.263 29.450 29.762 -0.081 0.000 1.393 435 H HN 0.500 nan 8.280 nan 0.000 0.509 436 T N -1.370 113.233 114.554 0.083 0.000 3.223 436 T HA 0.599 4.948 4.350 -0.001 0.000 0.259 436 T C 0.673 175.416 174.700 0.073 0.000 1.015 436 T CA -0.113 62.029 62.100 0.069 0.000 0.908 436 T CB -0.320 68.588 68.868 0.067 0.000 1.054 436 T HN 0.331 nan 8.240 nan 0.000 0.567 437 A N 1.510 124.376 122.820 0.076 0.000 2.304 437 A HA 0.665 4.984 4.320 -0.001 0.000 0.271 437 A C 0.590 178.240 177.584 0.110 0.000 1.091 437 A CA -0.630 51.491 52.037 0.140 0.000 0.812 437 A CB 0.487 19.653 19.000 0.275 0.000 1.056 437 A HN 0.793 nan 8.150 nan 0.000 0.489 438 S N 1.097 116.862 115.700 0.108 0.000 2.293 438 S HA 0.328 4.797 4.470 -0.001 0.000 0.154 438 S C 0.571 175.216 174.600 0.074 0.000 1.602 438 S CA -0.229 58.020 58.200 0.081 0.000 1.260 438 S CB 0.070 63.309 63.200 0.064 0.000 1.270 438 S HN 0.535 nan 8.310 nan 0.000 0.416 439 V N 1.927 121.892 119.914 0.085 0.000 2.233 439 V HA -0.297 3.822 4.120 -0.001 0.000 0.252 439 V C 2.571 178.670 176.094 0.009 0.000 1.063 439 V CA 2.538 64.864 62.300 0.043 0.000 1.032 439 V CB -0.912 30.958 31.823 0.079 0.000 0.645 439 V HN 0.657 nan 8.190 nan 0.000 0.446 440 E N 0.094 120.349 120.200 0.091 0.000 2.049 440 E HA -0.246 4.103 4.350 -0.001 0.000 0.198 440 E C 2.191 178.837 176.600 0.075 0.000 1.007 440 E CA 1.702 58.197 56.400 0.158 0.000 0.809 440 E CB -0.412 29.395 29.700 0.179 0.000 0.749 440 E HN 0.574 nan 8.360 nan 0.000 0.450 441 K N 0.225 120.666 120.400 0.068 0.000 2.032 441 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 441 K C 2.239 178.881 176.600 0.071 0.000 1.048 441 K CA 1.577 57.907 56.287 0.072 0.000 0.927 441 K CB -0.093 32.446 32.500 0.065 0.000 0.712 441 K HN 0.013 nan 8.250 nan 0.000 0.441 442 S N 0.787 116.513 115.700 0.044 0.000 2.368 442 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 442 S C 1.829 176.464 174.600 0.057 0.000 1.030 442 S CA 1.029 59.255 58.200 0.044 0.000 0.999 442 S CB -0.208 62.995 63.200 0.006 0.000 0.844 442 S HN 0.326 nan 8.310 nan 0.000 0.459 443 Q N 0.797 120.569 119.800 -0.046 0.000 2.061 443 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 443 Q C 2.473 178.565 176.000 0.153 0.000 0.984 443 Q CA 1.111 56.896 55.803 -0.031 0.000 0.846 443 Q CB -0.973 27.430 28.738 -0.558 0.000 0.902 443 Q HN 0.453 nan 8.270 nan 0.000 0.421 444 V N 0.302 120.291 119.914 0.125 0.000 2.332 444 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 444 V C 2.304 178.521 176.094 0.206 0.000 1.055 444 V CA 1.966 64.370 62.300 0.174 0.000 1.038 444 V CB -1.244 30.670 31.823 0.152 0.000 0.651 444 V HN 0.449 nan 8.190 nan 0.000 0.450 445 G N -1.004 107.938 108.800 0.237 0.000 2.408 445 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 445 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 445 G C 1.516 176.667 174.900 0.418 0.000 1.150 445 G CA 0.806 46.117 45.100 0.353 0.000 0.776 445 G HN 0.472 nan 8.290 nan 0.000 0.542 446 F N 1.547 121.588 119.950 0.153 0.000 2.134 446 F HA 0.043 4.569 4.527 -0.001 0.000 0.299 446 F C 2.365 178.252 175.800 0.144 0.000 1.097 446 F CA 0.829 58.903 58.000 0.122 0.000 1.264 446 F CB -0.209 38.826 39.000 0.058 0.000 1.001 446 F HN 0.113 nan 8.300 nan 0.000 0.479 447 I N -0.030 120.596 120.570 0.094 0.000 2.233 447 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 447 I C 1.989 178.133 176.117 0.044 0.000 1.093 447 I CA 1.377 62.668 61.300 -0.016 0.000 1.380 447 I CB -0.579 37.471 38.000 0.083 0.000 1.067 447 I HN 0.018 nan 8.210 nan 0.000 0.413 448 D N 0.186 120.629 120.400 0.071 0.000 2.144 448 D HA -0.172 4.468 4.640 -0.001 0.000 0.200 448 D C 2.000 178.229 176.300 -0.119 0.000 0.978 448 D CA 1.701 55.673 54.000 -0.047 0.000 0.833 448 D CB -0.178 40.537 40.800 -0.142 0.000 0.961 448 D HN 0.385 nan 8.370 nan 0.000 0.470 449 Y N -0.268 120.077 120.300 0.075 0.000 2.436 449 Y HA 0.212 4.762 4.550 -0.001 0.000 0.288 449 Y C 2.211 178.155 175.900 0.072 0.000 1.112 449 Y CA 0.323 58.475 58.100 0.087 0.000 1.220 449 Y CB 0.367 38.886 38.460 0.099 0.000 1.073 449 Y HN -0.091 nan 8.280 nan 0.000 0.552 450 I N -2.279 118.358 120.570 0.111 0.000 3.393 450 I HA -0.071 4.098 4.170 -0.001 0.000 0.250 450 I C 1.820 177.848 176.117 -0.147 0.000 1.122 450 I CA 0.278 61.531 61.300 -0.078 0.000 1.484 450 I CB -0.378 37.484 38.000 -0.230 0.000 1.468 450 I HN -0.201 nan 8.210 nan 0.000 0.461 451 V N 0.864 120.576 119.914 -0.336 0.000 2.307 451 V HA -0.310 3.809 4.120 -0.001 0.000 0.245 451 V C 2.508 178.672 176.094 0.117 0.000 1.045 451 V CA 2.424 64.629 62.300 -0.158 0.000 1.024 451 V CB -0.976 30.642 31.823 -0.342 0.000 0.651 451 V HN 0.456 nan 8.190 nan 0.000 0.449 452 H N 1.086 120.166 119.070 0.016 0.000 2.321 452 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 452 H C -0.161 175.230 175.328 0.106 0.000 1.087 452 H CA 2.144 58.238 56.048 0.076 0.000 1.319 452 H CB -1.155 28.623 29.762 0.026 0.000 1.379 452 H HN 0.329 nan 8.280 nan 0.000 0.501 453 P HA -0.151 nan 4.420 nan 0.000 0.216 453 P C 1.620 178.928 177.300 0.013 0.000 1.150 453 P CA 1.058 64.181 63.100 0.038 0.000 0.837 453 P CB -0.037 31.732 31.700 0.115 0.000 0.786 454 L N -1.917 119.337 121.223 0.052 0.000 2.027 454 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 454 L C 1.974 178.778 176.870 -0.110 0.000 1.074 454 L CA 1.728 56.557 54.840 -0.018 0.000 0.745 454 L CB -1.323 40.715 42.059 -0.035 0.000 0.898 454 L HN -0.059 nan 8.230 nan 0.000 0.433 455 W N 0.180 121.443 121.300 -0.063 0.000 2.467 455 W HA -0.063 4.596 4.660 -0.001 0.000 0.275 455 W C 2.591 179.078 176.519 -0.055 0.000 1.239 455 W CA 1.190 58.513 57.345 -0.037 0.000 1.266 455 W CB -0.067 29.340 29.460 -0.089 0.000 1.112 455 W HN 0.287 nan 8.180 nan 0.000 0.576 456 E N -0.250 119.936 120.200 -0.023 0.000 2.106 456 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 456 E C 1.743 178.336 176.600 -0.012 0.000 0.984 456 E CA 1.899 58.236 56.400 -0.105 0.000 0.806 456 E CB -0.068 29.466 29.700 -0.276 0.000 0.750 456 E HN 0.098 nan 8.360 nan 0.000 0.458 457 T N 0.606 115.159 114.554 -0.002 0.000 2.857 457 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 457 T C 1.244 175.950 174.700 0.010 0.000 1.048 457 T CA 0.936 63.033 62.100 -0.004 0.000 1.139 457 T CB -0.394 68.470 68.868 -0.005 0.000 0.874 457 T HN 0.425 nan 8.240 nan 0.000 0.455 458 W N 2.232 123.453 121.300 -0.131 0.000 2.381 458 W HA -0.052 4.607 4.660 -0.001 0.000 0.301 458 W C 2.445 178.930 176.519 -0.057 0.000 1.205 458 W CA 1.153 58.411 57.345 -0.145 0.000 1.285 458 W CB -0.508 28.762 29.460 -0.317 0.000 1.133 458 W HN 0.294 nan 8.180 nan 0.000 0.521 459 A N 0.411 123.320 122.820 0.148 0.000 1.978 459 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 459 A C 1.629 179.171 177.584 -0.071 0.000 1.170 459 A CA 2.302 54.379 52.037 0.068 0.000 0.636 459 A CB -1.097 17.974 19.000 0.118 0.000 0.810 459 A HN 0.331 nan 8.150 nan 0.000 0.448 460 D N -0.862 119.491 120.400 -0.078 0.000 2.097 460 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 460 D C 1.806 178.008 176.300 -0.163 0.000 0.984 460 D CA 1.129 55.072 54.000 -0.096 0.000 0.826 460 D CB -0.130 40.628 40.800 -0.070 0.000 0.973 460 D HN 0.287 nan 8.370 nan 0.000 0.460 461 L N 0.214 121.284 121.223 -0.255 0.000 2.046 461 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 461 L C 1.686 178.333 176.870 -0.372 0.000 1.077 461 L CA 1.359 55.998 54.840 -0.335 0.000 0.747 461 L CB -0.258 41.514 42.059 -0.479 0.000 0.896 461 L HN 0.136 nan 8.230 nan 0.000 0.432 462 V N -2.020 117.613 119.914 -0.469 0.000 3.249 462 V HA 0.189 4.308 4.120 -0.001 0.000 0.338 462 V C 0.793 176.770 176.094 -0.195 0.000 1.363 462 V CA -0.470 61.614 62.300 -0.359 0.000 1.205 462 V CB -1.192 30.354 31.823 -0.461 0.000 1.164 462 V HN 0.500 nan 8.190 nan 0.000 0.458 463 Q N 3.184 122.889 119.800 -0.159 0.000 2.304 463 Q HA 0.053 4.393 4.340 -0.001 0.000 0.315 463 Q C -1.410 174.545 176.000 -0.075 0.000 1.075 463 Q CA -0.161 55.585 55.803 -0.094 0.000 0.988 463 Q CB 1.136 29.825 28.738 -0.081 0.000 1.146 463 Q HN 0.512 nan 8.270 nan 0.000 0.383 464 P HA 0.119 nan 4.420 nan 0.000 0.269 464 P C -0.501 176.782 177.300 -0.028 0.000 1.478 464 P CA -0.135 62.944 63.100 -0.036 0.000 1.045 464 P CB 0.501 32.185 31.700 -0.026 0.000 1.512 465 D N 1.557 121.936 120.400 -0.035 0.000 2.190 465 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 465 D C 1.538 177.834 176.300 -0.006 0.000 0.992 465 D CA 1.405 55.394 54.000 -0.018 0.000 0.854 465 D CB -0.221 40.572 40.800 -0.012 0.000 0.936 465 D HN 0.261 nan 8.370 nan 0.000 0.462 466 A N 0.165 122.998 122.820 0.022 0.000 2.460 466 A HA 0.075 4.394 4.320 -0.001 0.000 0.258 466 A C 1.769 179.355 177.584 0.003 0.000 1.300 466 A CA -0.109 51.956 52.037 0.045 0.000 0.913 466 A CB 0.225 19.379 19.000 0.257 0.000 1.031 466 A HN -0.074 nan 8.150 nan 0.000 0.512 467 Q N 1.043 120.838 119.800 -0.009 0.000 2.096 467 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 467 Q C 0.993 176.977 176.000 -0.026 0.000 0.982 467 Q CA 2.338 58.138 55.803 -0.006 0.000 0.850 467 Q CB -0.209 28.526 28.738 -0.004 0.000 0.901 467 Q HN 0.598 nan 8.270 nan 0.000 0.422 468 D N -0.438 119.931 120.400 -0.052 0.000 2.117 468 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 468 D C 1.849 178.088 176.300 -0.102 0.000 0.987 468 D CA 1.122 55.086 54.000 -0.060 0.000 0.829 468 D CB -0.187 40.578 40.800 -0.060 0.000 0.961 468 D HN 0.352 nan 8.370 nan 0.000 0.460 469 I N 0.199 120.648 120.570 -0.201 0.000 2.226 469 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 469 I C 2.181 178.173 176.117 -0.210 0.000 1.100 469 I CA 0.423 61.529 61.300 -0.323 0.000 1.374 469 I CB -0.029 37.602 38.000 -0.616 0.000 1.057 469 I HN 0.005 nan 8.210 nan 0.000 0.413 470 L N 0.565 121.729 121.223 -0.099 0.000 2.046 470 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 470 L C 2.021 178.905 176.870 0.024 0.000 1.077 470 L CA 1.946 56.784 54.840 -0.003 0.000 0.747 470 L CB -0.827 41.262 42.059 0.049 0.000 0.896 470 L HN 0.240 nan 8.230 nan 0.000 0.432 471 D N -1.725 118.678 120.400 0.006 0.000 2.144 471 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 471 D C 2.025 178.337 176.300 0.019 0.000 0.978 471 D CA 1.639 55.651 54.000 0.020 0.000 0.833 471 D CB -0.240 40.569 40.800 0.014 0.000 0.961 471 D HN 0.304 nan 8.370 nan 0.000 0.470 472 T N 1.529 116.080 114.554 -0.004 0.000 2.777 472 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 472 T C 1.942 176.649 174.700 0.012 0.000 1.040 472 T CA 0.414 62.519 62.100 0.009 0.000 1.141 472 T CB -0.280 68.591 68.868 0.006 0.000 0.868 472 T HN 0.025 nan 8.240 nan 0.000 0.444 473 L N 1.591 122.796 121.223 -0.031 0.000 2.046 473 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 473 L C 2.379 179.285 176.870 0.059 0.000 1.077 473 L CA 1.900 56.723 54.840 -0.027 0.000 0.747 473 L CB -0.643 41.379 42.059 -0.063 0.000 0.896 473 L HN 0.114 nan 8.230 nan 0.000 0.432 474 E N -0.306 119.933 120.200 0.065 0.000 2.072 474 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 474 E C 1.829 178.483 176.600 0.091 0.000 0.985 474 E CA 1.630 58.066 56.400 0.061 0.000 0.801 474 E CB -0.295 29.431 29.700 0.043 0.000 0.750 474 E HN 0.537 nan 8.360 nan 0.000 0.452 475 D N 0.214 120.668 120.400 0.091 0.000 2.097 475 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 475 D C 1.550 177.963 176.300 0.189 0.000 0.989 475 D CA 1.010 55.079 54.000 0.115 0.000 0.827 475 D CB -0.409 40.441 40.800 0.084 0.000 0.966 475 D HN 0.227 nan 8.370 nan 0.000 0.456 476 N N 0.773 119.598 118.700 0.210 0.000 2.166 476 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 476 N C 1.814 177.619 175.510 0.493 0.000 1.019 476 N CA 0.402 53.673 53.050 0.368 0.000 0.856 476 N CB -0.189 38.555 38.487 0.428 0.000 0.993 476 N HN 0.280 nan 8.380 nan 0.000 0.426 477 R N 1.208 121.914 120.500 0.342 0.000 2.073 477 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 477 R C 1.325 177.794 176.300 0.281 0.000 1.134 477 R CA 1.273 57.560 56.100 0.311 0.000 0.952 477 R CB -0.062 30.335 30.300 0.162 0.000 0.850 477 R HN 0.171 nan 8.270 nan 0.000 0.433 478 N N -0.006 118.822 118.700 0.213 0.000 2.223 478 N HA -0.207 4.532 4.740 -0.001 0.000 0.185 478 N C 1.287 176.901 175.510 0.173 0.000 1.016 478 N CA 1.308 54.452 53.050 0.157 0.000 0.863 478 N CB -0.507 38.050 38.487 0.116 0.000 0.983 478 N HN 0.380 nan 8.380 nan 0.000 0.429 479 W N 1.088 122.426 121.300 0.064 0.000 2.354 479 W HA -0.153 4.507 4.660 -0.001 0.000 0.315 479 W C 1.835 178.335 176.519 -0.032 0.000 1.206 479 W CA 1.189 58.524 57.345 -0.016 0.000 1.290 479 W CB -0.668 28.747 29.460 -0.074 0.000 1.152 479 W HN 0.000 nan 8.180 nan 0.000 0.489 480 Y N 0.751 121.205 120.300 0.256 0.000 2.333 480 Y HA -0.258 4.291 4.550 -0.001 0.000 0.290 480 Y C 2.616 178.484 175.900 -0.054 0.000 1.144 480 Y CA 2.125 60.262 58.100 0.061 0.000 1.228 480 Y CB -1.076 37.512 38.460 0.214 0.000 0.985 480 Y HN 0.119 nan 8.280 nan 0.000 0.542 481 Q N 0.465 120.354 119.800 0.148 0.000 2.050 481 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 481 Q C 2.319 178.298 176.000 -0.034 0.000 0.980 481 Q CA 2.449 58.294 55.803 0.068 0.000 0.840 481 Q CB -0.565 28.217 28.738 0.073 0.000 0.898 481 Q HN 0.364 nan 8.270 nan 0.000 0.424 482 S N -1.145 114.484 115.700 -0.119 0.000 2.515 482 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 482 S C 1.505 175.934 174.600 -0.285 0.000 0.987 482 S CA 0.748 58.835 58.200 -0.189 0.000 0.936 482 S CB -0.089 62.983 63.200 -0.213 0.000 0.766 482 S HN 0.351 nan 8.310 nan 0.000 0.528 483 M N 1.104 120.474 119.600 -0.384 0.000 2.495 483 M HA 0.423 4.902 4.480 -0.001 0.000 0.237 483 M C 0.260 176.455 176.300 -0.175 0.000 1.131 483 M CA -0.178 54.883 55.300 -0.399 0.000 1.032 483 M CB -0.766 31.414 32.600 -0.701 0.000 1.513 483 M HN 0.303 nan 8.290 nan 0.000 0.488 484 I N 2.516 123.031 120.570 -0.091 0.000 2.662 484 I HA -0.011 4.158 4.170 -0.001 0.000 0.285 484 I C -1.463 174.631 176.117 -0.037 0.000 1.161 484 I CA -1.125 60.159 61.300 -0.027 0.000 1.415 484 I CB -0.188 37.815 38.000 0.005 0.000 1.385 484 I HN 0.025 nan 8.210 nan 0.000 0.552 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 485 P CB 0.000 31.694 31.700 -0.009 0.000 0.726