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 3aq2_1_B DATA FIRST_RESID 6 DATA SEQUENCE WQVRDLRRIL RVSELSQHLR QARTDFRSTL SQLVYFNRSV VNPNEYDDEY DATA SEQUENCE LLSDQRLTYV YVDEVTAQLC GLNRLLPSNS PAFGTVATAM PPWLLDPQEM DATA SEQUENCE NAILQQSCGQ GGFVNYHHGP STNGFFLAIL MSQLFIRIRT DVIRGQGYGW DATA SEQUENCE YARQGNYVEE GXXXXXXXXX XXXXXTREFQ LSDLIHYPIV ALGSCHLTR 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 6 W HA 0.000 nan 4.660 nan 0.000 0.303 6 W C 0.000 176.578 176.519 0.099 0.000 1.175 6 W CA 0.000 57.407 57.345 0.104 0.000 1.226 6 W CB 0.000 29.577 29.460 0.195 0.000 1.126 7 Q N 3.876 123.254 119.800 -0.703 0.000 2.293 7 Q HA 0.282 4.623 4.340 0.002 0.000 0.261 7 Q C 0.003 175.444 176.000 -0.931 0.000 0.960 7 Q CA -0.766 54.689 55.803 -0.580 0.000 0.882 7 Q CB 2.831 31.344 28.738 -0.375 0.000 1.275 7 Q HN 0.405 nan 8.270 nan 0.000 0.445 8 V N 2.893 122.590 119.914 -0.362 0.000 2.814 8 V HA -0.094 4.027 4.120 0.002 0.000 0.307 8 V C -0.018 175.980 176.094 -0.160 0.000 1.089 8 V CA 0.351 62.585 62.300 -0.110 0.000 1.212 8 V CB 0.354 32.194 31.823 0.028 0.000 0.912 8 V HN 0.576 nan 8.190 nan 0.000 0.497 9 R N 4.130 124.619 120.500 -0.018 0.000 2.216 9 R HA 0.307 4.648 4.340 0.002 0.000 0.332 9 R C -0.414 175.897 176.300 0.019 0.000 1.056 9 R CA -0.289 55.815 56.100 0.008 0.000 0.901 9 R CB 0.222 30.595 30.300 0.121 0.000 1.039 9 R HN 0.693 nan 8.270 nan 0.000 0.456 10 D N 3.906 124.298 120.400 -0.014 0.000 2.411 10 D HA 0.079 4.720 4.640 0.002 0.000 0.225 10 D C 0.088 176.377 176.300 -0.019 0.000 1.156 10 D CA -0.135 53.852 54.000 -0.023 0.000 0.874 10 D CB 0.609 41.391 40.800 -0.031 0.000 1.034 10 D HN 0.481 nan 8.370 nan 0.000 0.502 11 L N 3.561 124.773 121.223 -0.018 0.000 2.700 11 L HA 0.271 4.612 4.340 0.002 0.000 0.234 11 L C 2.145 179.008 176.870 -0.012 0.000 1.156 11 L CA -0.291 54.537 54.840 -0.020 0.000 0.946 11 L CB 0.135 42.227 42.059 0.056 0.000 1.216 11 L HN 0.175 nan 8.230 nan 0.000 0.493 12 R N 0.411 120.912 120.500 0.002 0.000 2.127 12 R HA -0.100 4.241 4.340 0.002 0.000 0.238 12 R C 2.004 178.343 176.300 0.065 0.000 1.134 12 R CA 1.133 57.276 56.100 0.071 0.000 0.975 12 R CB -0.117 30.259 30.300 0.128 0.000 0.865 12 R HN 0.361 nan 8.270 nan 0.000 0.447 13 R N 0.386 120.899 120.500 0.022 0.000 2.236 13 R HA 0.080 4.421 4.340 0.002 0.000 0.208 13 R C 0.593 176.891 176.300 -0.004 0.000 1.036 13 R CA 0.385 56.494 56.100 0.014 0.000 1.001 13 R CB -0.037 30.263 30.300 -0.001 0.000 0.896 13 R HN 0.190 nan 8.270 nan 0.000 0.464 14 I N 1.842 122.396 120.570 -0.026 0.000 2.533 14 I HA -0.118 4.053 4.170 0.002 0.000 0.284 14 I C 1.255 177.377 176.117 0.008 0.000 1.109 14 I CA -0.007 61.270 61.300 -0.038 0.000 1.412 14 I CB 0.882 38.828 38.000 -0.089 0.000 1.396 14 I HN 0.017 nan 8.210 nan 0.000 0.543 15 L N 6.963 128.189 121.223 0.005 0.000 2.467 15 L HA 0.275 4.617 4.340 0.002 0.000 0.213 15 L C 0.996 177.872 176.870 0.010 0.000 1.053 15 L CA 0.881 55.731 54.840 0.016 0.000 0.847 15 L CB -0.050 42.017 42.059 0.013 0.000 1.075 15 L HN 0.410 nan 8.230 nan 0.000 0.479 16 R N -0.429 120.067 120.500 -0.006 0.000 2.308 16 R HA 0.236 4.577 4.340 0.002 0.000 0.305 16 R C 1.267 177.527 176.300 -0.066 0.000 1.053 16 R CA -0.114 55.968 56.100 -0.030 0.000 0.957 16 R CB 1.663 31.944 30.300 -0.031 0.000 1.022 16 R HN -0.024 nan 8.270 nan 0.000 0.461 17 V N 2.085 121.930 119.914 -0.116 0.000 2.252 17 V HA -0.338 3.784 4.120 0.002 0.000 0.249 17 V C 2.409 178.269 176.094 -0.390 0.000 1.056 17 V CA 2.618 64.755 62.300 -0.272 0.000 1.022 17 V CB -0.578 31.037 31.823 -0.347 0.000 0.641 17 V HN 0.951 nan 8.190 nan 0.000 0.445 18 S N -0.360 115.174 115.700 -0.276 0.000 2.382 18 S HA -0.294 4.177 4.470 0.002 0.000 0.228 18 S C 1.953 176.472 174.600 -0.136 0.000 1.027 18 S CA 1.846 59.905 58.200 -0.236 0.000 0.991 18 S CB -0.513 62.598 63.200 -0.149 0.000 0.823 18 S HN 0.742 nan 8.310 nan 0.000 0.469 19 E N 0.605 120.769 120.200 -0.060 0.000 2.072 19 E HA -0.129 4.222 4.350 0.002 0.000 0.191 19 E C 2.068 178.745 176.600 0.128 0.000 0.985 19 E CA 1.126 57.562 56.400 0.059 0.000 0.801 19 E CB -0.219 29.516 29.700 0.059 0.000 0.750 19 E HN 0.482 nan 8.360 nan 0.000 0.452 20 L N 0.635 121.877 121.223 0.031 0.000 2.046 20 L HA -0.151 4.190 4.340 0.002 0.000 0.208 20 L C 2.453 179.401 176.870 0.129 0.000 1.077 20 L CA 2.097 57.002 54.840 0.108 0.000 0.747 20 L CB -0.827 41.318 42.059 0.142 0.000 0.896 20 L HN 0.066 nan 8.230 nan 0.000 0.432 21 S N -1.197 114.437 115.700 -0.111 0.000 2.370 21 S HA -0.265 4.206 4.470 0.002 0.000 0.226 21 S C 1.955 176.586 174.600 0.052 0.000 1.033 21 S CA 1.714 59.850 58.200 -0.107 0.000 1.011 21 S CB -0.224 62.702 63.200 -0.457 0.000 0.852 21 S HN 0.671 nan 8.310 nan 0.000 0.457 22 Q N -0.419 119.398 119.800 0.028 0.000 2.050 22 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 22 Q C 2.164 178.193 176.000 0.047 0.000 0.980 22 Q CA 1.617 57.434 55.803 0.024 0.000 0.840 22 Q CB -0.388 28.342 28.738 -0.013 0.000 0.898 22 Q HN 0.713 nan 8.270 nan 0.000 0.424 23 H N 0.258 119.368 119.070 0.067 0.000 2.387 23 H HA -0.076 4.481 4.556 0.002 0.000 0.299 23 H C 2.218 177.630 175.328 0.140 0.000 1.090 23 H CA 1.076 57.184 56.048 0.099 0.000 1.332 23 H CB 0.106 29.931 29.762 0.105 0.000 1.386 23 H HN 0.222 nan 8.280 nan 0.000 0.516 24 L N 0.164 121.560 121.223 0.288 0.000 2.056 24 L HA -0.150 4.191 4.340 0.002 0.000 0.207 24 L C 2.827 179.806 176.870 0.182 0.000 1.078 24 L CA 0.911 55.909 54.840 0.264 0.000 0.749 24 L CB -0.234 42.023 42.059 0.330 0.000 0.901 24 L HN 0.131 nan 8.230 nan 0.000 0.433 25 R N -0.499 120.090 120.500 0.148 0.000 2.081 25 R HA -0.217 4.124 4.340 0.002 0.000 0.235 25 R C 2.322 178.672 176.300 0.084 0.000 1.131 25 R CA 1.467 57.626 56.100 0.099 0.000 0.960 25 R CB -0.232 30.112 30.300 0.073 0.000 0.856 25 R HN 0.227 nan 8.270 nan 0.000 0.436 26 Q N 0.470 120.317 119.800 0.079 0.000 2.079 26 Q HA -0.056 4.285 4.340 0.002 0.000 0.200 26 Q C 1.868 177.957 176.000 0.148 0.000 0.974 26 Q CA 1.911 57.760 55.803 0.076 0.000 0.840 26 Q CB -0.190 28.558 28.738 0.017 0.000 0.898 26 Q HN 0.334 nan 8.270 nan 0.000 0.430 27 A N 0.533 123.470 122.820 0.195 0.000 1.902 27 A HA -0.205 4.116 4.320 0.002 0.000 0.217 27 A C 2.153 179.878 177.584 0.235 0.000 1.181 27 A CA 1.641 53.860 52.037 0.303 0.000 0.623 27 A CB -0.649 18.537 19.000 0.310 0.000 0.818 27 A HN 0.408 nan 8.150 nan 0.000 0.443 28 R N -0.803 119.767 120.500 0.117 0.000 2.073 28 R HA -0.122 4.219 4.340 0.002 0.000 0.234 28 R C 2.159 178.503 176.300 0.074 0.000 1.134 28 R CA 2.053 58.181 56.100 0.047 0.000 0.952 28 R CB -0.667 29.639 30.300 0.011 0.000 0.850 28 R HN 0.480 nan 8.270 nan 0.000 0.433 29 T N 1.291 115.893 114.554 0.079 0.000 2.684 29 T HA -0.139 4.212 4.350 0.002 0.000 0.267 29 T C 1.159 175.912 174.700 0.088 0.000 1.036 29 T CA 1.754 63.893 62.100 0.065 0.000 1.148 29 T CB -0.398 68.504 68.868 0.057 0.000 0.863 29 T HN 0.354 nan 8.240 nan 0.000 0.436 30 D N 0.350 120.851 120.400 0.167 0.000 2.117 30 D HA -0.045 4.597 4.640 0.002 0.000 0.197 30 D C 1.706 178.143 176.300 0.228 0.000 0.987 30 D CA 0.683 54.836 54.000 0.255 0.000 0.829 30 D CB -0.500 40.544 40.800 0.407 0.000 0.961 30 D HN 0.304 nan 8.370 nan 0.000 0.460 31 F N 1.576 121.422 119.950 -0.172 0.000 2.102 31 F HA -0.109 4.419 4.527 0.002 0.000 0.298 31 F C 2.426 178.017 175.800 -0.347 0.000 1.105 31 F CA 1.341 58.924 58.000 -0.696 0.000 1.239 31 F CB -0.077 38.334 39.000 -0.982 0.000 0.991 31 F HN -0.218 nan 8.300 nan 0.000 0.474 32 R N 0.056 120.467 120.500 -0.149 0.000 2.096 32 R HA -0.156 4.185 4.340 0.002 0.000 0.235 32 R C 2.482 178.685 176.300 -0.161 0.000 1.127 32 R CA 1.559 57.559 56.100 -0.167 0.000 0.968 32 R CB -0.494 29.772 30.300 -0.057 0.000 0.861 32 R HN 0.461 nan 8.270 nan 0.000 0.440 33 S N -0.975 114.671 115.700 -0.090 0.000 2.474 33 S HA -0.065 4.406 4.470 0.002 0.000 0.235 33 S C 1.222 175.776 174.600 -0.078 0.000 0.997 33 S CA 1.382 59.550 58.200 -0.054 0.000 0.949 33 S CB 0.017 63.218 63.200 0.002 0.000 0.766 33 S HN 0.285 nan 8.310 nan 0.000 0.517 34 T N 2.092 116.557 114.554 -0.148 0.000 3.163 34 T HA 0.461 4.812 4.350 0.002 0.000 0.252 34 T C 0.034 174.589 174.700 -0.242 0.000 1.056 34 T CA -0.129 61.876 62.100 -0.158 0.000 0.947 34 T CB -0.375 68.414 68.868 -0.133 0.000 1.016 34 T HN 0.337 nan 8.240 nan 0.000 0.554 35 L N -0.008 121.069 121.223 -0.243 0.000 2.388 35 L HA 0.582 4.923 4.340 0.002 0.000 0.264 35 L C 0.297 177.078 176.870 -0.148 0.000 0.998 35 L CA -0.984 53.707 54.840 -0.248 0.000 0.817 35 L CB 2.029 43.873 42.059 -0.358 0.000 1.338 35 L HN -0.030 nan 8.230 nan 0.000 0.414 36 S N 0.286 115.915 115.700 -0.118 0.000 2.640 36 S HA 0.043 4.514 4.470 0.002 0.000 0.262 36 S C 0.988 175.536 174.600 -0.086 0.000 1.232 36 S CA -0.244 57.907 58.200 -0.080 0.000 0.988 36 S CB 0.833 64.000 63.200 -0.055 0.000 1.034 36 S HN 0.767 nan 8.310 nan 0.000 0.569 37 Q N 0.651 120.411 119.800 -0.067 0.000 2.084 37 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 37 Q C 0.093 176.052 176.000 -0.068 0.000 0.978 37 Q CA 1.447 57.212 55.803 -0.063 0.000 0.844 37 Q CB -0.578 28.128 28.738 -0.053 0.000 0.898 37 Q HN 0.614 nan 8.270 nan 0.000 0.426 38 L N 1.692 122.863 121.223 -0.087 0.000 2.313 38 L HA 0.483 4.825 4.340 0.002 0.000 0.283 38 L C -0.974 175.834 176.870 -0.103 0.000 1.013 38 L CA -0.962 53.808 54.840 -0.117 0.000 0.816 38 L CB 2.324 44.194 42.059 -0.315 0.000 1.236 38 L HN -0.183 nan 8.230 nan 0.000 0.419 39 V N 3.382 123.233 119.914 -0.105 0.000 2.313 39 V HA 0.305 4.427 4.120 0.002 0.000 0.278 39 V C -0.438 175.590 176.094 -0.111 0.000 1.017 39 V CA -0.596 61.643 62.300 -0.102 0.000 0.823 39 V CB 0.725 32.469 31.823 -0.131 0.000 1.010 39 V HN 0.419 nan 8.190 nan 0.000 0.443 40 Y N 4.672 124.874 120.300 -0.163 0.000 2.326 40 Y HA 0.421 4.972 4.550 0.002 0.000 0.333 40 Y C 0.844 176.472 175.900 -0.452 0.000 1.240 40 Y CA -0.032 57.858 58.100 -0.351 0.000 1.365 40 Y CB 0.864 38.982 38.460 -0.571 0.000 1.289 40 Y HN 0.729 nan 8.280 nan 0.000 0.548 41 F N -1.907 117.926 119.950 -0.195 0.000 2.959 41 F HA 0.354 4.882 4.527 0.002 0.000 0.393 41 F C -0.719 175.199 175.800 0.196 0.000 0.957 41 F CA -0.799 57.167 58.000 -0.056 0.000 1.049 41 F CB 0.208 39.149 39.000 -0.099 0.000 1.189 41 F HN 0.289 nan 8.300 nan 0.000 0.563 42 N N 1.808 120.428 118.700 -0.134 0.000 2.399 42 N HA 0.324 5.065 4.740 0.002 0.000 0.280 42 N C -0.969 174.641 175.510 0.166 0.000 1.008 42 N CA -0.440 52.643 53.050 0.055 0.000 0.894 42 N CB 1.546 39.975 38.487 -0.097 0.000 1.273 42 N HN 0.256 nan 8.380 nan 0.000 0.486 43 R N 2.037 122.599 120.500 0.103 0.000 2.623 43 R HA 0.085 4.427 4.340 0.002 0.000 0.271 43 R C -0.159 176.117 176.300 -0.041 0.000 1.043 43 R CA 0.127 56.187 56.100 -0.066 0.000 1.083 43 R CB 0.384 30.607 30.300 -0.128 0.000 0.974 43 R HN 0.571 nan 8.270 nan 0.000 0.436 44 S N 1.857 117.513 115.700 -0.074 0.000 2.564 44 S HA 0.077 4.548 4.470 0.002 0.000 0.278 44 S C 1.110 175.677 174.600 -0.055 0.000 1.333 44 S CA -0.856 57.318 58.200 -0.045 0.000 1.048 44 S CB 1.271 64.440 63.200 -0.051 0.000 0.900 44 S HN 0.458 nan 8.310 nan 0.000 0.505 45 V N 5.228 125.118 119.914 -0.039 0.000 2.599 45 V HA -0.028 4.093 4.120 0.002 0.000 0.245 45 V C 2.194 178.264 176.094 -0.041 0.000 1.046 45 V CA 1.158 63.434 62.300 -0.040 0.000 1.065 45 V CB -0.346 31.457 31.823 -0.034 0.000 0.703 45 V HN 0.819 nan 8.190 nan 0.000 0.464 46 V N 0.445 120.336 119.914 -0.039 0.000 2.427 46 V HA -0.045 4.076 4.120 0.002 0.000 0.248 46 V C 1.013 177.083 176.094 -0.039 0.000 1.051 46 V CA 1.633 63.912 62.300 -0.036 0.000 1.048 46 V CB -0.527 31.277 31.823 -0.031 0.000 0.666 46 V HN 0.619 nan 8.190 nan 0.000 0.456 47 N N -0.238 118.434 118.700 -0.047 0.000 2.664 47 N HA 0.285 5.027 4.740 0.002 0.000 0.257 47 N C -2.418 173.044 175.510 -0.080 0.000 1.108 47 N CA -1.975 51.041 53.050 -0.056 0.000 0.822 47 N CB 1.941 40.396 38.487 -0.053 0.000 1.199 47 N HN -0.012 nan 8.380 nan 0.000 0.529 48 P HA 0.040 nan 4.420 nan 0.000 0.234 48 P C 0.437 177.656 177.300 -0.136 0.000 1.167 48 P CA 0.649 63.687 63.100 -0.103 0.000 0.763 48 P CB 0.311 31.963 31.700 -0.079 0.000 0.835 49 N N -0.234 118.394 118.700 -0.119 0.000 2.515 49 N HA -0.017 4.724 4.740 0.002 0.000 0.185 49 N C 0.495 175.897 175.510 -0.179 0.000 1.109 49 N CA 0.805 53.777 53.050 -0.130 0.000 0.903 49 N CB 0.235 38.669 38.487 -0.089 0.000 0.969 49 N HN 0.411 nan 8.380 nan 0.000 0.450 50 E N -0.986 119.091 120.200 -0.205 0.000 2.423 50 E HA 0.329 4.681 4.350 0.002 0.000 0.269 50 E C -1.028 175.386 176.600 -0.310 0.000 0.948 50 E CA -0.749 55.516 56.400 -0.226 0.000 0.802 50 E CB 1.238 30.863 29.700 -0.124 0.000 1.339 50 E HN -0.034 nan 8.360 nan 0.000 0.445 51 Y N 1.032 121.257 120.300 -0.124 0.000 2.326 51 Y HA 0.083 4.635 4.550 0.002 0.000 0.324 51 Y C 0.936 176.796 175.900 -0.066 0.000 1.291 51 Y CA -0.482 57.566 58.100 -0.087 0.000 1.348 51 Y CB 0.565 38.988 38.460 -0.061 0.000 1.294 51 Y HN 0.567 nan 8.280 nan 0.000 0.525 52 D N -0.846 119.649 120.400 0.157 0.000 2.356 52 D HA -0.059 4.583 4.640 0.002 0.000 0.258 52 D C 0.012 176.453 176.300 0.235 0.000 1.279 52 D CA -0.038 54.037 54.000 0.126 0.000 1.016 52 D CB 0.346 41.197 40.800 0.086 0.000 1.107 52 D HN 0.467 nan 8.370 nan 0.000 0.544 53 D N -1.381 119.167 120.400 0.247 0.000 2.340 53 D HA -0.021 4.620 4.640 0.002 0.000 0.220 53 D C -0.087 176.421 176.300 0.345 0.000 1.039 53 D CA 0.254 54.464 54.000 0.349 0.000 0.866 53 D CB 0.060 41.031 40.800 0.285 0.000 0.913 53 D HN 0.528 nan 8.370 nan 0.000 0.523 54 E N 0.792 121.092 120.200 0.165 0.000 2.200 54 E HA 0.212 4.563 4.350 0.002 0.000 0.283 54 E C -1.059 175.408 176.600 -0.223 0.000 1.015 54 E CA -0.599 55.768 56.400 -0.054 0.000 0.819 54 E CB 0.524 30.199 29.700 -0.040 0.000 1.081 54 E HN 0.024 nan 8.360 nan 0.000 0.397 55 Y N 2.268 122.396 120.300 -0.288 0.000 2.512 55 Y HA 0.498 5.049 4.550 0.001 0.000 0.348 55 Y C -1.198 174.627 175.900 -0.125 0.000 0.990 55 Y CA -1.418 56.384 58.100 -0.497 0.000 1.033 55 Y CB 0.721 38.518 38.460 -1.106 0.000 1.259 55 Y HN 0.259 nan 8.280 nan 0.000 0.461 56 L N 3.714 124.974 121.223 0.062 0.000 2.395 56 L HA 0.296 4.637 4.340 0.002 0.000 0.269 56 L C -0.768 176.136 176.870 0.057 0.000 1.133 56 L CA -0.826 54.011 54.840 -0.006 0.000 0.812 56 L CB 0.810 42.821 42.059 -0.079 0.000 1.125 56 L HN 0.568 nan 8.230 nan 0.000 0.452 57 L N 2.190 123.417 121.223 0.007 0.000 2.270 57 L HA 0.132 4.473 4.340 0.002 0.000 0.286 57 L C 1.229 178.078 176.870 -0.035 0.000 1.059 57 L CA 0.346 55.201 54.840 0.024 0.000 0.839 57 L CB 1.225 43.291 42.059 0.011 0.000 1.221 57 L HN 0.725 nan 8.230 nan 0.000 0.431 58 S N -0.134 115.543 115.700 -0.038 0.000 2.453 58 S HA -0.033 4.438 4.470 0.002 0.000 0.231 58 S C 0.657 175.225 174.600 -0.053 0.000 1.005 58 S CA 0.441 58.605 58.200 -0.059 0.000 0.949 58 S CB -0.106 63.037 63.200 -0.096 0.000 0.774 58 S HN 0.557 nan 8.310 nan 0.000 0.510 59 D N 2.061 122.434 120.400 -0.046 0.000 3.110 59 D HA 0.380 5.021 4.640 0.002 0.000 0.254 59 D C -0.232 176.037 176.300 -0.053 0.000 1.283 59 D CA 0.206 54.180 54.000 -0.042 0.000 0.944 59 D CB 0.178 40.960 40.800 -0.031 0.000 1.066 59 D HN 0.545 nan 8.370 nan 0.000 0.496 60 Q N -0.083 119.672 119.800 -0.075 0.000 2.456 60 Q HA 0.413 4.755 4.340 0.002 0.000 0.283 60 Q C -0.294 175.635 176.000 -0.117 0.000 1.084 60 Q CA -0.833 54.905 55.803 -0.108 0.000 0.801 60 Q CB 2.691 31.333 28.738 -0.161 0.000 1.434 60 Q HN 0.084 nan 8.270 nan 0.000 0.419 61 R N 0.584 121.008 120.500 -0.127 0.000 2.637 61 R HA 0.346 4.687 4.340 0.002 0.000 0.269 61 R C -0.201 175.963 176.300 -0.227 0.000 1.089 61 R CA -0.403 55.620 56.100 -0.128 0.000 1.177 61 R CB 0.364 30.613 30.300 -0.085 0.000 1.091 61 R HN 0.458 nan 8.270 nan 0.000 0.540 62 L N 1.196 122.268 121.223 -0.252 0.000 2.485 62 L HA 0.099 4.440 4.340 0.002 0.000 0.275 62 L C 0.786 177.271 176.870 -0.642 0.000 1.207 62 L CA 0.268 54.834 54.840 -0.456 0.000 0.855 62 L CB 0.339 42.116 42.059 -0.469 0.000 1.114 62 L HN 0.790 nan 8.230 nan 0.000 0.485 63 T N -1.293 112.792 114.554 -0.782 0.000 2.926 63 T HA 0.617 4.968 4.350 0.002 0.000 0.289 63 T C -0.909 173.188 174.700 -1.006 0.000 1.054 63 T CA -0.804 60.817 62.100 -0.798 0.000 1.015 63 T CB 1.412 69.940 68.868 -0.566 0.000 1.167 63 T HN 0.251 nan 8.240 nan 0.000 0.526 64 Y N -0.657 119.440 120.300 -0.338 0.000 2.425 64 Y HA 0.606 5.157 4.550 0.002 0.000 0.344 64 Y C -0.519 175.182 175.900 -0.330 0.000 0.969 64 Y CA -1.217 56.641 58.100 -0.403 0.000 1.052 64 Y CB 2.279 40.347 38.460 -0.654 0.000 1.215 64 Y HN 0.486 nan 8.280 nan 0.000 0.451 65 V N 4.084 123.922 119.914 -0.126 0.000 2.357 65 V HA 0.278 4.399 4.120 0.002 0.000 0.284 65 V C -0.874 175.224 176.094 0.006 0.000 1.018 65 V CA -1.151 61.162 62.300 0.022 0.000 0.841 65 V CB 0.263 32.121 31.823 0.058 0.000 0.991 65 V HN 0.602 nan 8.190 nan 0.000 0.437 66 Y N 4.342 124.820 120.300 0.297 0.000 2.319 66 Y HA 0.577 5.128 4.550 0.002 0.000 0.328 66 Y C 0.477 176.639 175.900 0.437 0.000 1.133 66 Y CA -0.107 58.185 58.100 0.321 0.000 1.265 66 Y CB 1.557 40.116 38.460 0.165 0.000 1.218 66 Y HN 0.566 nan 8.280 nan 0.000 0.508 67 V N -0.440 119.764 119.914 0.484 0.000 3.232 67 V HA 0.488 4.609 4.120 0.002 0.000 0.303 67 V C -0.898 175.423 176.094 0.378 0.000 1.311 67 V CA -1.330 61.195 62.300 0.376 0.000 1.061 67 V CB 1.954 33.920 31.823 0.239 0.000 1.085 67 V HN 0.721 nan 8.190 nan 0.000 0.447 68 D N -0.151 120.409 120.400 0.268 0.000 2.383 68 D HA 0.149 4.790 4.640 0.002 0.000 0.248 68 D C 0.668 176.956 176.300 -0.019 0.000 1.170 68 D CA 0.017 54.145 54.000 0.213 0.000 0.977 68 D CB 2.090 42.970 40.800 0.134 0.000 1.120 68 D HN 0.851 nan 8.370 nan 0.000 0.481 69 E N -0.304 119.668 120.200 -0.380 0.000 2.110 69 E HA -0.140 4.211 4.350 0.002 0.000 0.193 69 E C 1.998 178.365 176.600 -0.388 0.000 0.988 69 E CA 0.739 56.582 56.400 -0.929 0.000 0.804 69 E CB 0.153 29.068 29.700 -1.309 0.000 0.745 69 E HN 0.369 nan 8.360 nan 0.000 0.458 70 V N 0.622 120.420 119.914 -0.194 0.000 2.295 70 V HA -0.263 3.858 4.120 0.002 0.000 0.246 70 V C 2.345 178.431 176.094 -0.014 0.000 1.049 70 V CA 2.211 64.462 62.300 -0.083 0.000 1.024 70 V CB -0.725 31.081 31.823 -0.029 0.000 0.648 70 V HN 0.374 nan 8.190 nan 0.000 0.447 71 T N 0.261 114.841 114.554 0.043 0.000 2.821 71 T HA -0.122 4.229 4.350 0.002 0.000 0.267 71 T C 2.073 176.796 174.700 0.039 0.000 1.046 71 T CA 1.464 63.640 62.100 0.128 0.000 1.139 71 T CB -0.418 68.580 68.868 0.217 0.000 0.871 71 T HN 0.568 nan 8.240 nan 0.000 0.454 72 A N 1.298 124.107 122.820 -0.017 0.000 1.883 72 A HA -0.225 4.096 4.320 0.002 0.000 0.217 72 A C 2.277 179.819 177.584 -0.069 0.000 1.186 72 A CA 2.061 54.068 52.037 -0.049 0.000 0.624 72 A CB -0.772 18.170 19.000 -0.096 0.000 0.822 72 A HN 0.570 nan 8.150 nan 0.000 0.444 73 Q N -1.022 118.721 119.800 -0.095 0.000 2.046 73 Q HA -0.143 4.199 4.340 0.002 0.000 0.200 73 Q C 2.055 178.033 176.000 -0.036 0.000 0.975 73 Q CA 1.572 57.331 55.803 -0.073 0.000 0.836 73 Q CB -0.250 28.434 28.738 -0.090 0.000 0.896 73 Q HN 0.542 nan 8.270 nan 0.000 0.428 74 L N 0.406 121.617 121.223 -0.019 0.000 1.989 74 L HA -0.209 4.132 4.340 0.002 0.000 0.211 74 L C 2.235 179.088 176.870 -0.029 0.000 1.071 74 L CA 1.962 56.797 54.840 -0.007 0.000 0.749 74 L CB -0.825 41.251 42.059 0.028 0.000 0.890 74 L HN 0.399 nan 8.230 nan 0.000 0.431 75 C N -0.213 119.063 119.300 -0.041 0.000 2.476 75 C HA 0.071 4.532 4.460 0.002 0.000 0.278 75 C C 2.779 177.760 174.990 -0.016 0.000 1.274 75 C CA 0.404 59.391 59.018 -0.053 0.000 1.713 75 C CB -1.812 25.889 27.740 -0.065 0.000 2.039 75 C HN 0.758 nan 8.230 nan 0.000 0.484 76 G N 0.528 109.319 108.800 -0.015 0.000 2.421 76 G HA2 -0.156 3.805 3.960 0.002 0.000 0.216 76 G HA3 -0.156 3.805 3.960 0.002 0.000 0.216 76 G C 1.473 176.378 174.900 0.009 0.000 1.171 76 G CA 0.634 45.732 45.100 -0.003 0.000 0.775 76 G HN 0.540 nan 8.290 nan 0.000 0.543 77 L N 0.194 121.415 121.223 -0.003 0.000 2.492 77 L HA 0.160 4.501 4.340 0.002 0.000 0.223 77 L C 1.463 178.345 176.870 0.020 0.000 1.132 77 L CA 0.340 55.180 54.840 0.001 0.000 0.850 77 L CB -0.012 42.041 42.059 -0.011 0.000 0.966 77 L HN 0.162 nan 8.230 nan 0.000 0.454 78 N N 0.469 119.186 118.700 0.027 0.000 2.200 78 N HA 0.070 4.811 4.740 0.002 0.000 0.224 78 N C -0.097 175.463 175.510 0.083 0.000 1.179 78 N CA -0.070 53.009 53.050 0.048 0.000 0.877 78 N CB 0.761 39.265 38.487 0.028 0.000 1.072 78 N HN 0.106 nan 8.380 nan 0.000 0.519 79 R N 1.090 121.644 120.500 0.089 0.000 3.267 79 R HA -0.155 4.186 4.340 0.002 0.000 0.254 79 R C -1.313 175.062 176.300 0.125 0.000 0.993 79 R CA 0.501 56.682 56.100 0.135 0.000 0.670 79 R CB -1.784 28.626 30.300 0.184 0.000 1.125 79 R HN 0.218 nan 8.270 nan 0.000 0.434 80 L N 1.160 122.411 121.223 0.046 0.000 2.354 80 L HA 0.618 4.959 4.340 0.002 0.000 0.269 80 L C -0.490 176.366 176.870 -0.024 0.000 1.005 80 L CA -1.339 53.485 54.840 -0.028 0.000 0.819 80 L CB 1.777 43.750 42.059 -0.144 0.000 1.311 80 L HN 0.025 nan 8.230 nan 0.000 0.423 81 L N 4.757 125.956 121.223 -0.040 0.000 2.313 81 L HA 0.681 5.022 4.340 0.002 0.000 0.283 81 L C -2.465 174.329 176.870 -0.127 0.000 1.013 81 L CA -1.545 53.231 54.840 -0.106 0.000 0.816 81 L CB 1.731 43.641 42.059 -0.247 0.000 1.236 81 L HN 0.259 nan 8.230 nan 0.000 0.419 82 P HA 0.317 nan 4.420 nan 0.000 0.284 82 P C -1.139 176.174 177.300 0.021 0.000 1.258 82 P CA -0.550 62.486 63.100 -0.105 0.000 0.824 82 P CB 1.417 33.091 31.700 -0.043 0.000 1.038 83 S N 1.118 116.872 115.700 0.090 0.000 2.592 83 S HA 0.249 4.720 4.470 0.002 0.000 0.271 83 S C 0.589 175.262 174.600 0.121 0.000 1.326 83 S CA -0.374 57.903 58.200 0.128 0.000 1.024 83 S CB -0.197 63.108 63.200 0.174 0.000 0.921 83 S HN 0.592 nan 8.310 nan 0.000 0.527 84 N N -0.821 117.937 118.700 0.098 0.000 2.307 84 N HA 0.188 4.929 4.740 0.002 0.000 0.248 84 N C -0.712 174.836 175.510 0.064 0.000 1.322 84 N CA -0.158 52.895 53.050 0.006 0.000 0.861 84 N CB 0.303 38.785 38.487 -0.009 0.000 1.303 84 N HN 0.733 nan 8.380 nan 0.000 0.498 85 S N -1.553 114.208 115.700 0.101 0.000 2.588 85 S HA 0.694 5.166 4.470 0.002 0.000 0.269 85 S C -3.322 171.294 174.600 0.026 0.000 1.157 85 S CA -1.039 57.230 58.200 0.116 0.000 0.824 85 S CB 2.460 65.825 63.200 0.274 0.000 1.126 85 S HN -0.063 nan 8.310 nan 0.000 0.464 86 P HA 0.407 nan 4.420 nan 0.000 0.274 86 P C 0.460 177.659 177.300 -0.168 0.000 1.260 86 P CA 0.906 63.919 63.100 -0.144 0.000 0.793 86 P CB 0.060 31.676 31.700 -0.141 0.000 1.048 87 A N -0.750 121.864 122.820 -0.343 0.000 2.832 87 A HA -0.219 4.102 4.320 0.002 0.000 0.280 87 A C 0.575 178.103 177.584 -0.094 0.000 1.464 87 A CA 0.901 52.766 52.037 -0.288 0.000 0.804 87 A CB -2.982 15.978 19.000 -0.067 0.000 1.020 87 A HN 0.484 nan 8.150 nan 0.000 0.563 88 F N -4.380 115.611 119.950 0.069 0.000 3.074 88 F HA -0.197 4.331 4.527 0.002 0.000 0.289 88 F C 1.215 177.054 175.800 0.065 0.000 0.863 88 F CA 0.726 58.769 58.000 0.071 0.000 1.121 88 F CB -1.763 37.282 39.000 0.075 0.000 1.169 88 F HN 1.141 nan 8.300 nan 0.000 0.570 89 G N 0.446 109.349 108.800 0.172 0.000 2.395 89 G HA2 0.556 4.517 3.960 0.002 0.000 0.283 89 G HA3 0.556 4.517 3.960 0.002 0.000 0.283 89 G C -0.322 174.649 174.900 0.117 0.000 1.178 89 G CA -0.173 45.027 45.100 0.167 0.000 0.837 89 G HN 0.107 nan 8.290 nan 0.000 0.518 90 T N 1.442 116.007 114.554 0.018 0.000 2.833 90 T HA 0.376 4.728 4.350 0.002 0.000 0.297 90 T C -0.143 174.610 174.700 0.089 0.000 1.015 90 T CA -0.297 61.833 62.100 0.050 0.000 0.963 90 T CB 1.489 70.354 68.868 -0.004 0.000 0.955 90 T HN 0.305 nan 8.240 nan 0.000 0.449 91 V N 3.149 123.174 119.914 0.185 0.000 2.407 91 V HA 0.796 4.917 4.120 0.002 0.000 0.278 91 V C 0.327 176.625 176.094 0.340 0.000 1.037 91 V CA -0.501 61.938 62.300 0.231 0.000 0.900 91 V CB 1.038 33.002 31.823 0.234 0.000 0.983 91 V HN 1.059 nan 8.190 nan 0.000 0.459 92 A N 3.724 126.739 122.820 0.324 0.000 2.423 92 A HA 0.929 5.250 4.320 0.002 0.000 0.304 92 A C -0.340 177.245 177.584 0.002 0.000 1.104 92 A CA -0.592 51.529 52.037 0.141 0.000 0.757 92 A CB 2.301 21.281 19.000 -0.033 0.000 1.313 92 A HN 0.703 nan 8.150 nan 0.000 0.423 93 T N -0.915 113.492 114.554 -0.245 0.000 2.903 93 T HA 0.546 4.897 4.350 0.002 0.000 0.299 93 T C 0.764 175.314 174.700 -0.249 0.000 1.093 93 T CA 0.374 62.126 62.100 -0.581 0.000 1.002 93 T CB 1.534 69.355 68.868 -1.745 0.000 1.127 93 T HN 1.489 nan 8.240 nan 0.000 0.488 94 A N 3.564 126.293 122.820 -0.152 0.000 2.119 94 A HA 0.288 4.609 4.320 0.002 0.000 0.216 94 A C 1.261 178.860 177.584 0.026 0.000 1.152 94 A CA 0.463 52.513 52.037 0.021 0.000 0.708 94 A CB -0.617 18.464 19.000 0.136 0.000 0.805 94 A HN 0.791 nan 8.150 nan 0.000 0.460 95 M N 2.211 121.665 119.600 -0.244 0.000 2.356 95 M HA 0.101 4.583 4.480 0.002 0.000 0.348 95 M C -2.182 173.797 176.300 -0.536 0.000 1.595 95 M CA -1.061 53.918 55.300 -0.535 0.000 1.095 95 M CB 0.359 32.613 32.600 -0.576 0.000 1.963 95 M HN 0.108 nan 8.290 nan 0.000 0.459 96 P HA 0.233 nan 4.420 nan 0.000 0.276 96 P C -2.390 174.084 177.300 -1.377 0.000 1.252 96 P CA -1.400 60.803 63.100 -1.496 0.000 0.802 96 P CB -0.086 30.472 31.700 -1.904 0.000 1.035 97 P HA -0.077 nan 4.420 nan 0.000 0.225 97 P C 0.780 177.847 177.300 -0.389 0.000 1.148 97 P CA 1.337 64.027 63.100 -0.683 0.000 0.779 97 P CB -0.485 30.742 31.700 -0.787 0.000 0.780 98 W N -2.116 119.006 121.300 -0.297 0.000 3.278 98 W HA 0.363 5.024 4.660 0.002 0.000 0.308 98 W C 1.363 177.767 176.519 -0.192 0.000 1.253 98 W CA -0.359 56.863 57.345 -0.205 0.000 1.759 98 W CB -1.402 27.962 29.460 -0.160 0.000 1.093 98 W HN -0.235 nan 8.180 nan 0.000 0.648 99 L N 1.344 122.317 121.223 -0.416 0.000 2.017 99 L HA 0.176 4.517 4.340 0.002 0.000 0.208 99 L C 0.809 177.569 176.870 -0.182 0.000 1.073 99 L CA 1.772 56.439 54.840 -0.288 0.000 0.745 99 L CB -0.458 41.286 42.059 -0.526 0.000 0.894 99 L HN 0.029 nan 8.230 nan 0.000 0.432 100 L N -0.920 120.162 121.223 -0.233 0.000 2.323 100 L HA 0.315 4.656 4.340 0.002 0.000 0.265 100 L C -0.382 176.386 176.870 -0.171 0.000 1.012 100 L CA -0.990 53.742 54.840 -0.181 0.000 0.820 100 L CB 1.409 43.343 42.059 -0.209 0.000 1.334 100 L HN -0.063 nan 8.230 nan 0.000 0.427 101 D N 1.722 122.046 120.400 -0.126 0.000 2.414 101 D HA 0.047 4.688 4.640 0.002 0.000 0.242 101 D C -1.812 174.390 176.300 -0.162 0.000 1.129 101 D CA -1.175 52.752 54.000 -0.121 0.000 0.885 101 D CB 2.011 42.773 40.800 -0.063 0.000 1.198 101 D HN 0.226 nan 8.370 nan 0.000 0.437 102 P HA -0.161 nan 4.420 nan 0.000 0.218 102 P C 1.216 178.458 177.300 -0.097 0.000 1.146 102 P CA 1.019 64.010 63.100 -0.182 0.000 0.813 102 P CB 0.273 31.852 31.700 -0.201 0.000 0.778 103 Q N -0.173 119.596 119.800 -0.052 0.000 2.084 103 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 103 Q C 1.996 177.953 176.000 -0.072 0.000 0.978 103 Q CA 1.558 57.340 55.803 -0.036 0.000 0.844 103 Q CB -0.494 28.236 28.738 -0.012 0.000 0.898 103 Q HN 0.501 nan 8.270 nan 0.000 0.426 104 E N 0.216 120.360 120.200 -0.093 0.000 2.046 104 E HA -0.144 4.208 4.350 0.002 0.000 0.190 104 E C 1.915 178.426 176.600 -0.149 0.000 0.982 104 E CA 0.853 57.190 56.400 -0.106 0.000 0.800 104 E CB -0.138 29.503 29.700 -0.099 0.000 0.756 104 E HN 0.108 nan 8.360 nan 0.000 0.449 105 M N 1.706 121.187 119.600 -0.198 0.000 2.108 105 M HA -0.190 4.292 4.480 0.002 0.000 0.261 105 M C 1.703 177.842 176.300 -0.269 0.000 1.066 105 M CA 1.652 56.787 55.300 -0.275 0.000 1.107 105 M CB -0.389 31.947 32.600 -0.440 0.000 1.356 105 M HN -0.053 nan 8.290 nan 0.000 0.406 106 N N -0.083 118.492 118.700 -0.208 0.000 2.166 106 N HA -0.079 4.662 4.740 0.002 0.000 0.186 106 N C 1.595 176.991 175.510 -0.189 0.000 1.019 106 N CA 1.818 54.758 53.050 -0.183 0.000 0.856 106 N CB -0.275 38.165 38.487 -0.078 0.000 0.993 106 N HN 0.479 nan 8.380 nan 0.000 0.426 107 A N 0.470 123.197 122.820 -0.155 0.000 1.902 107 A HA -0.100 4.221 4.320 0.002 0.000 0.217 107 A C 2.241 179.712 177.584 -0.189 0.000 1.181 107 A CA 1.256 53.206 52.037 -0.146 0.000 0.623 107 A CB -0.765 18.171 19.000 -0.108 0.000 0.818 107 A HN 0.402 nan 8.150 nan 0.000 0.443 108 I N -0.505 119.934 120.570 -0.219 0.000 2.252 108 I HA -0.243 3.928 4.170 0.002 0.000 0.245 108 I C 2.373 178.256 176.117 -0.390 0.000 1.102 108 I CA 1.054 62.174 61.300 -0.299 0.000 1.385 108 I CB -0.384 37.453 38.000 -0.272 0.000 1.064 108 I HN 0.277 nan 8.210 nan 0.000 0.414 109 L N 0.103 121.104 121.223 -0.371 0.000 2.046 109 L HA -0.249 4.092 4.340 0.002 0.000 0.208 109 L C 2.685 179.409 176.870 -0.244 0.000 1.077 109 L CA 1.473 56.064 54.840 -0.414 0.000 0.747 109 L CB -0.600 40.975 42.059 -0.807 0.000 0.896 109 L HN 0.321 nan 8.230 nan 0.000 0.432 110 Q N -0.632 119.001 119.800 -0.278 0.000 2.170 110 Q HA -0.217 4.124 4.340 0.002 0.000 0.203 110 Q C 2.234 178.147 176.000 -0.145 0.000 0.976 110 Q CA 1.123 56.687 55.803 -0.399 0.000 0.858 110 Q CB -0.033 28.419 28.738 -0.477 0.000 0.907 110 Q HN 0.539 nan 8.270 nan 0.000 0.433 111 Q N -0.506 119.208 119.800 -0.142 0.000 2.230 111 Q HA -0.016 4.325 4.340 0.002 0.000 0.202 111 Q C 1.806 177.757 176.000 -0.082 0.000 0.963 111 Q CA 0.914 56.660 55.803 -0.095 0.000 0.866 111 Q CB 0.298 28.948 28.738 -0.146 0.000 0.931 111 Q HN 0.240 nan 8.270 nan 0.000 0.452 112 S N -0.598 115.023 115.700 -0.132 0.000 2.486 112 S HA 0.060 4.531 4.470 0.002 0.000 0.220 112 S C 0.753 175.454 174.600 0.169 0.000 1.011 112 S CA -0.086 58.060 58.200 -0.089 0.000 0.921 112 S CB 0.479 63.456 63.200 -0.371 0.000 0.785 112 S HN 0.232 nan 8.310 nan 0.000 0.517 113 C N 1.468 120.892 119.300 0.208 0.000 2.547 113 C HA 0.792 5.253 4.460 0.002 0.000 0.313 113 C C 1.095 176.279 174.990 0.324 0.000 1.191 113 C CA -1.470 57.746 59.018 0.331 0.000 1.474 113 C CB 0.778 28.779 27.740 0.435 0.000 2.081 113 C HN 0.469 nan 8.230 nan 0.000 0.476 114 G N 1.224 110.141 108.800 0.194 0.000 2.525 114 G HA2 0.518 4.479 3.960 0.002 0.000 0.287 114 G HA3 0.518 4.479 3.960 0.002 0.000 0.287 114 G C -0.861 174.048 174.900 0.013 0.000 1.350 114 G CA -0.242 44.894 45.100 0.060 0.000 1.039 114 G HN 0.796 nan 8.290 nan 0.000 0.513 115 Q N -1.251 118.466 119.800 -0.139 0.000 2.226 115 Q HA 0.531 4.872 4.340 0.002 0.000 0.256 115 Q C 0.526 176.457 176.000 -0.116 0.000 0.962 115 Q CA -0.098 55.616 55.803 -0.149 0.000 0.887 115 Q CB 1.917 30.510 28.738 -0.241 0.000 1.282 115 Q HN 1.003 nan 8.270 nan 0.000 0.449 116 G N 0.850 109.586 108.800 -0.106 0.000 2.421 116 G HA2 -0.157 3.804 3.960 0.002 0.000 0.188 116 G HA3 -0.157 3.804 3.960 0.002 0.000 0.188 116 G C 0.386 175.238 174.900 -0.080 0.000 1.001 116 G CA -0.417 44.625 45.100 -0.097 0.000 0.693 116 G HN 0.840 nan 8.290 nan 0.000 0.479 117 G N -0.593 108.172 108.800 -0.058 0.000 2.563 117 G HA2 0.467 4.428 3.960 0.002 0.000 0.283 117 G HA3 0.467 4.428 3.960 0.002 0.000 0.283 117 G C 0.719 175.644 174.900 0.042 0.000 1.309 117 G CA 0.161 45.265 45.100 0.007 0.000 1.022 117 G HN 0.381 nan 8.290 nan 0.000 0.501 118 F N -0.552 119.386 119.950 -0.019 0.000 2.134 118 F HA 0.047 4.575 4.527 0.002 0.000 0.299 118 F C 1.209 176.983 175.800 -0.043 0.000 1.097 118 F CA 0.969 58.963 58.000 -0.009 0.000 1.264 118 F CB 0.255 39.263 39.000 0.012 0.000 1.001 118 F HN 0.032 nan 8.300 nan 0.000 0.479 119 V N 1.475 121.424 119.914 0.057 0.000 2.435 119 V HA 0.231 4.352 4.120 0.002 0.000 0.290 119 V C -0.645 175.268 176.094 -0.301 0.000 1.030 119 V CA -0.811 61.408 62.300 -0.134 0.000 0.881 119 V CB 1.332 33.055 31.823 -0.168 0.000 0.983 119 V HN 0.160 nan 8.190 nan 0.000 0.445 120 N N 3.008 121.528 118.700 -0.299 0.000 2.569 120 N HA 0.310 5.051 4.740 0.002 0.000 0.254 120 N C 0.181 175.541 175.510 -0.250 0.000 1.004 120 N CA -0.452 52.405 53.050 -0.322 0.000 0.904 120 N CB 0.833 39.037 38.487 -0.471 0.000 1.165 120 N HN 0.582 nan 8.380 nan 0.000 0.513 121 Y N 1.244 121.546 120.300 0.003 0.000 2.574 121 Y HA -0.056 4.495 4.550 0.002 0.000 0.294 121 Y C 1.683 177.507 175.900 -0.127 0.000 1.142 121 Y CA 0.583 58.657 58.100 -0.042 0.000 1.314 121 Y CB 0.172 38.588 38.460 -0.073 0.000 0.991 121 Y HN 0.618 nan 8.280 nan 0.000 0.555 122 H N -1.476 117.600 119.070 0.009 0.000 2.559 122 H HA -0.056 4.501 4.556 0.002 0.000 0.273 122 H C 0.894 176.265 175.328 0.071 0.000 1.000 122 H CA 0.735 56.784 56.048 0.002 0.000 1.195 122 H CB 0.161 29.892 29.762 -0.051 0.000 1.368 122 H HN 0.512 nan 8.280 nan 0.000 0.592 123 H N 0.097 119.253 119.070 0.143 0.000 2.547 123 H HA 0.212 4.769 4.556 0.002 0.000 0.266 123 H C 1.450 176.828 175.328 0.084 0.000 0.988 123 H CA 0.669 56.771 56.048 0.091 0.000 1.147 123 H CB 0.233 30.031 29.762 0.060 0.000 1.365 123 H HN 0.545 nan 8.280 nan 0.000 0.589 124 G N 0.239 109.153 108.800 0.191 0.000 2.592 124 G HA2 -0.179 3.782 3.960 0.002 0.000 0.684 124 G HA3 -0.179 3.782 3.960 0.002 0.000 0.684 124 G C -1.971 173.013 174.900 0.141 0.000 1.291 124 G CA -0.500 44.678 45.100 0.130 0.000 0.891 124 G HN -0.004 nan 8.290 nan 0.000 0.544 125 P HA -0.056 nan 4.420 nan 0.000 0.223 125 P C 2.111 179.520 177.300 0.181 0.000 1.144 125 P CA 2.214 65.383 63.100 0.116 0.000 0.783 125 P CB -0.077 31.676 31.700 0.088 0.000 0.771 126 S N -0.934 114.875 115.700 0.183 0.000 2.419 126 S HA -0.166 4.306 4.470 0.002 0.000 0.233 126 S C 1.808 176.567 174.600 0.265 0.000 1.016 126 S CA 1.860 60.189 58.200 0.215 0.000 0.974 126 S CB -2.069 61.228 63.200 0.161 0.000 0.786 126 S HN 0.319 nan 8.310 nan 0.000 0.492 127 T N 0.551 115.266 114.554 0.267 0.000 3.160 127 T HA 0.060 4.411 4.350 0.002 0.000 0.257 127 T C 0.970 175.938 174.700 0.447 0.000 1.147 127 T CA 0.689 62.982 62.100 0.322 0.000 1.064 127 T CB -0.641 68.413 68.868 0.311 0.000 0.949 127 T HN 0.761 nan 8.240 nan 0.000 0.526 128 N N -0.172 118.752 118.700 0.373 0.000 2.305 128 N HA 0.185 4.926 4.740 0.002 0.000 0.248 128 N C 1.424 177.125 175.510 0.318 0.000 1.290 128 N CA -0.044 53.230 53.050 0.373 0.000 0.873 128 N CB 0.100 38.673 38.487 0.144 0.000 1.261 128 N HN 0.353 nan 8.380 nan 0.000 0.504 129 G N -0.181 108.842 108.800 0.372 0.000 2.598 129 G HA2 0.110 4.071 3.960 0.002 0.000 0.215 129 G HA3 0.110 4.071 3.960 0.002 0.000 0.215 129 G C -0.148 174.776 174.900 0.039 0.000 1.131 129 G CA 0.587 45.864 45.100 0.295 0.000 0.785 129 G HN 0.225 nan 8.290 nan 0.000 0.539 130 F N -1.238 118.868 119.950 0.259 0.000 2.691 130 F HA 0.738 5.266 4.527 0.002 0.000 0.334 130 F C -0.527 175.410 175.800 0.228 0.000 1.107 130 F CA -1.788 56.321 58.000 0.182 0.000 0.991 130 F CB 1.673 40.706 39.000 0.055 0.000 1.400 130 F HN 0.025 nan 8.300 nan 0.000 0.503 131 F N -0.564 119.506 119.950 0.201 0.000 2.668 131 F HA 0.804 5.333 4.527 0.002 0.000 0.309 131 F C -2.354 173.462 175.800 0.026 0.000 1.117 131 F CA -1.445 56.535 58.000 -0.033 0.000 0.951 131 F CB 1.126 39.952 39.000 -0.292 0.000 1.323 131 F HN 0.241 nan 8.300 nan 0.000 0.451 132 L N 2.835 124.150 121.223 0.153 0.000 2.322 132 L HA 0.830 5.171 4.340 0.002 0.000 0.281 132 L C -0.192 176.798 176.870 0.201 0.000 1.014 132 L CA -1.178 53.720 54.840 0.096 0.000 0.815 132 L CB 1.762 43.832 42.059 0.020 0.000 1.247 132 L HN 0.978 nan 8.230 nan 0.000 0.421 133 A N 5.389 128.328 122.820 0.198 0.000 2.292 133 A HA 0.858 5.179 4.320 0.002 0.000 0.319 133 A C -0.499 176.949 177.584 -0.228 0.000 1.206 133 A CA -0.437 51.566 52.037 -0.057 0.000 0.835 133 A CB 0.662 19.724 19.000 0.104 0.000 1.164 133 A HN 0.734 nan 8.150 nan 0.000 0.505 134 I N -0.653 119.683 120.570 -0.390 0.000 3.074 134 I HA 0.651 4.822 4.170 0.002 0.000 0.310 134 I C -1.195 174.658 176.117 -0.440 0.000 1.153 134 I CA -1.179 59.901 61.300 -0.367 0.000 0.993 134 I CB 1.937 39.792 38.000 -0.241 0.000 1.237 134 I HN 0.421 nan 8.210 nan 0.000 0.443 135 L N 3.495 124.484 121.223 -0.390 0.000 2.289 135 L HA 0.497 4.838 4.340 0.002 0.000 0.285 135 L C -0.055 176.640 176.870 -0.291 0.000 1.049 135 L CA -0.501 54.147 54.840 -0.321 0.000 0.804 135 L CB 1.526 43.476 42.059 -0.182 0.000 1.195 135 L HN 0.584 nan 8.230 nan 0.000 0.428 136 M N 2.085 121.420 119.600 -0.442 0.000 2.242 136 M HA 0.154 4.635 4.480 0.002 0.000 0.344 136 M C 0.678 176.881 176.300 -0.161 0.000 1.140 136 M CA 0.024 54.987 55.300 -0.562 0.000 1.160 136 M CB 1.420 33.450 32.600 -0.951 0.000 1.491 136 M HN 0.734 nan 8.290 nan 0.000 0.459 137 S N 1.579 117.375 115.700 0.159 0.000 2.661 137 S HA 0.105 4.576 4.470 0.002 0.000 0.265 137 S C 0.822 175.414 174.600 -0.013 0.000 1.225 137 S CA -0.730 57.527 58.200 0.095 0.000 0.986 137 S CB 0.830 64.187 63.200 0.262 0.000 1.008 137 S HN 0.797 nan 8.310 nan 0.000 0.565 138 Q N 0.181 119.771 119.800 -0.350 0.000 2.436 138 Q HA 0.028 4.369 4.340 0.002 0.000 0.209 138 Q C 1.404 177.310 176.000 -0.156 0.000 0.965 138 Q CA 1.085 56.696 55.803 -0.320 0.000 0.910 138 Q CB -0.679 27.668 28.738 -0.651 0.000 0.980 138 Q HN 0.817 nan 8.270 nan 0.000 0.491 139 L N -0.039 121.099 121.223 -0.142 0.000 2.478 139 L HA 0.164 4.505 4.340 0.002 0.000 0.223 139 L C 0.235 176.999 176.870 -0.176 0.000 1.140 139 L CA -0.099 54.612 54.840 -0.216 0.000 0.842 139 L CB -0.168 41.659 42.059 -0.386 0.000 0.953 139 L HN -0.007 nan 8.230 nan 0.000 0.452 140 F N 1.437 121.331 119.950 -0.093 0.000 2.427 140 F HA 0.288 4.816 4.527 0.001 0.000 0.352 140 F C 0.574 176.397 175.800 0.039 0.000 1.100 140 F CA -0.680 57.302 58.000 -0.029 0.000 1.191 140 F CB 0.592 39.554 39.000 -0.063 0.000 1.128 140 F HN -0.139 nan 8.300 nan 0.000 0.533 141 I N 0.737 121.442 120.570 0.226 0.000 2.493 141 I HA 0.598 4.769 4.170 0.002 0.000 0.298 141 I C -0.260 176.007 176.117 0.250 0.000 0.998 141 I CA -1.266 60.156 61.300 0.203 0.000 1.137 141 I CB 1.756 39.820 38.000 0.107 0.000 1.310 141 I HN 0.479 nan 8.210 nan 0.000 0.445 142 R N 4.601 125.214 120.500 0.188 0.000 2.442 142 R HA 0.338 4.679 4.340 0.002 0.000 0.291 142 R C 0.661 176.932 176.300 -0.049 0.000 1.069 142 R CA 0.126 56.169 56.100 -0.095 0.000 1.022 142 R CB 0.666 30.879 30.300 -0.145 0.000 0.976 142 R HN 0.949 nan 8.270 nan 0.000 0.443 143 I N -0.127 120.398 120.570 -0.075 0.000 4.139 143 I HA 0.372 4.543 4.170 0.002 0.000 0.320 143 I C 0.486 176.612 176.117 0.015 0.000 1.290 143 I CA -0.248 61.060 61.300 0.014 0.000 1.253 143 I CB 0.389 38.414 38.000 0.041 0.000 1.122 143 I HN 0.434 nan 8.210 nan 0.000 0.421 144 R N 0.083 120.583 120.500 0.000 0.000 2.690 144 R HA 0.497 4.838 4.340 0.002 0.000 0.269 144 R C -1.543 174.797 176.300 0.066 0.000 1.037 144 R CA -0.432 55.685 56.100 0.027 0.000 0.877 144 R CB 2.194 32.492 30.300 -0.004 0.000 1.255 144 R HN 0.038 nan 8.270 nan 0.000 0.467 145 T N 1.329 115.925 114.554 0.071 0.000 2.824 145 T HA 0.365 4.716 4.350 0.002 0.000 0.282 145 T C -1.539 173.248 174.700 0.146 0.000 0.993 145 T CA -0.707 61.458 62.100 0.108 0.000 0.967 145 T CB 1.397 70.288 68.868 0.037 0.000 0.960 145 T HN 0.335 nan 8.240 nan 0.000 0.441 146 D N 1.969 122.521 120.400 0.253 0.000 2.278 146 D HA 0.470 5.111 4.640 0.002 0.000 0.245 146 D C -0.536 175.902 176.300 0.229 0.000 1.052 146 D CA -0.344 53.794 54.000 0.229 0.000 0.834 146 D CB 1.892 42.898 40.800 0.344 0.000 1.194 146 D HN 0.187 nan 8.370 nan 0.000 0.481 147 V N 3.810 123.813 119.914 0.148 0.000 2.370 147 V HA 0.438 4.559 4.120 0.002 0.000 0.279 147 V C 0.314 176.500 176.094 0.154 0.000 1.029 147 V CA -0.500 61.881 62.300 0.134 0.000 0.870 147 V CB 0.863 32.723 31.823 0.062 0.000 0.984 147 V HN 0.406 nan 8.190 nan 0.000 0.451 148 I N 4.719 125.432 120.570 0.238 0.000 2.466 148 I HA 0.500 4.671 4.170 0.002 0.000 0.289 148 I C 0.553 176.775 176.117 0.175 0.000 1.026 148 I CA -0.832 60.574 61.300 0.176 0.000 1.078 148 I CB 1.738 39.807 38.000 0.115 0.000 1.249 148 I HN 0.565 nan 8.210 nan 0.000 0.429 149 R N 4.517 125.075 120.500 0.097 0.000 3.225 149 R HA -0.245 4.097 4.340 0.002 0.000 0.245 149 R C 0.933 177.278 176.300 0.075 0.000 0.928 149 R CA 0.741 56.888 56.100 0.077 0.000 0.632 149 R CB -1.444 28.901 30.300 0.075 0.000 1.038 149 R HN 1.196 nan 8.270 nan 0.000 0.461 150 G N -1.097 107.737 108.800 0.056 0.000 2.195 150 G HA2 -0.334 3.627 3.960 0.002 0.000 0.246 150 G HA3 -0.334 3.627 3.960 0.002 0.000 0.246 150 G C -0.002 174.899 174.900 0.001 0.000 0.984 150 G CA 0.516 45.633 45.100 0.027 0.000 0.633 150 G HN 0.463 nan 8.290 nan 0.000 0.525 151 Q N -0.338 119.464 119.800 0.004 0.000 2.394 151 Q HA 0.592 4.933 4.340 0.002 0.000 0.273 151 Q C 0.204 176.060 176.000 -0.240 0.000 1.089 151 Q CA -0.323 55.393 55.803 -0.145 0.000 0.812 151 Q CB 2.174 30.785 28.738 -0.211 0.000 1.353 151 Q HN 0.457 nan 8.270 nan 0.000 0.438 152 G N 0.974 109.572 108.800 -0.336 0.000 2.367 152 G HA2 0.534 4.495 3.960 0.002 0.000 0.314 152 G HA3 0.534 4.495 3.960 0.002 0.000 0.314 152 G C -1.431 173.172 174.900 -0.495 0.000 1.130 152 G CA -0.078 44.874 45.100 -0.246 0.000 0.864 152 G HN 0.426 nan 8.290 nan 0.000 0.486 153 Y N 0.371 120.676 120.300 0.008 0.000 2.346 153 Y HA 0.498 5.049 4.550 0.002 0.000 0.332 153 Y C 0.858 176.728 175.900 -0.049 0.000 0.985 153 Y CA -0.731 57.348 58.100 -0.034 0.000 1.112 153 Y CB 2.211 40.628 38.460 -0.072 0.000 1.170 153 Y HN 0.768 nan 8.280 nan 0.000 0.447 154 G N 1.573 110.390 108.800 0.028 0.000 2.483 154 G HA2 0.268 4.229 3.960 0.002 0.000 0.248 154 G HA3 0.268 4.229 3.960 0.002 0.000 0.248 154 G C -1.453 173.230 174.900 -0.362 0.000 1.248 154 G CA -0.328 44.667 45.100 -0.176 0.000 0.838 154 G HN 0.614 nan 8.290 nan 0.000 0.566 155 W N 0.201 121.262 121.300 -0.399 0.000 2.573 155 W HA 0.640 5.300 4.660 0.001 0.000 0.326 155 W C -0.955 175.259 176.519 -0.509 0.000 1.049 155 W CA -0.389 56.800 57.345 -0.259 0.000 1.220 155 W CB 1.729 31.110 29.460 -0.132 0.000 1.373 155 W HN 0.432 nan 8.180 nan 0.000 0.507 156 Y N 1.212 121.621 120.300 0.182 0.000 2.545 156 Y HA 0.785 5.337 4.550 0.002 0.000 0.348 156 Y C 0.003 175.980 175.900 0.128 0.000 1.002 156 Y CA -1.718 56.470 58.100 0.148 0.000 1.039 156 Y CB 2.054 40.603 38.460 0.148 0.000 1.271 156 Y HN 0.421 nan 8.280 nan 0.000 0.467 157 A N 2.134 125.067 122.820 0.187 0.000 2.427 157 A HA 0.720 5.042 4.320 0.002 0.000 0.298 157 A C -1.372 176.075 177.584 -0.228 0.000 1.036 157 A CA -0.899 51.068 52.037 -0.117 0.000 0.701 157 A CB 1.548 20.174 19.000 -0.623 0.000 1.250 157 A HN 0.781 nan 8.150 nan 0.000 0.412 158 R N 2.605 122.749 120.500 -0.594 0.000 2.229 158 R HA 0.431 4.772 4.340 0.002 0.000 0.328 158 R C -0.146 175.982 176.300 -0.287 0.000 1.009 158 R CA -0.153 55.486 56.100 -0.768 0.000 0.864 158 R CB 0.285 29.729 30.300 -1.427 0.000 1.085 158 R HN 0.931 nan 8.270 nan 0.000 0.453 159 Q N 1.133 120.844 119.800 -0.149 0.000 1.113 159 Q HA -0.279 4.062 4.340 0.002 0.000 0.352 159 Q C 0.489 176.593 176.000 0.174 0.000 1.021 159 Q CA 1.826 57.651 55.803 0.037 0.000 0.584 159 Q CB -1.733 27.064 28.738 0.098 0.000 4.825 159 Q HN 1.103 nan 8.270 nan 0.000 0.491 160 G N 0.355 109.277 108.800 0.203 0.000 2.698 160 G HA2 -0.277 3.684 3.960 0.002 0.000 0.233 160 G HA3 -0.277 3.684 3.960 0.002 0.000 0.233 160 G C 0.155 175.120 174.900 0.109 0.000 1.352 160 G CA 0.300 45.530 45.100 0.216 0.000 0.879 160 G HN 0.549 nan 8.290 nan 0.000 0.567 161 N N -0.029 118.583 118.700 -0.147 0.000 2.370 161 N HA 0.118 4.859 4.740 0.002 0.000 0.198 161 N C 0.169 175.547 175.510 -0.219 0.000 1.156 161 N CA 0.434 53.353 53.050 -0.218 0.000 0.839 161 N CB -0.032 38.296 38.487 -0.266 0.000 0.989 161 N HN 0.452 nan 8.380 nan 0.000 0.468 162 Y N 0.335 120.648 120.300 0.022 0.000 2.301 162 Y HA 0.222 4.773 4.550 0.002 0.000 0.328 162 Y C 0.992 176.906 175.900 0.023 0.000 1.242 162 Y CA -0.836 57.278 58.100 0.025 0.000 1.323 162 Y CB 0.811 39.293 38.460 0.037 0.000 1.266 162 Y HN -0.214 nan 8.280 nan 0.000 0.527 163 V N -0.754 119.268 119.914 0.180 0.000 2.715 163 V HA 0.498 4.619 4.120 0.002 0.000 0.310 163 V C -0.414 175.749 176.094 0.114 0.000 1.054 163 V CA -1.401 60.967 62.300 0.113 0.000 0.928 163 V CB 1.726 33.587 31.823 0.064 0.000 1.007 163 V HN 0.812 nan 8.190 nan 0.000 0.437 164 E N 1.556 121.807 120.200 0.084 0.000 2.398 164 E HA 0.126 4.478 4.350 0.002 0.000 0.263 164 E C 0.198 176.829 176.600 0.052 0.000 1.046 164 E CA -0.228 56.213 56.400 0.069 0.000 0.908 164 E CB 0.720 30.456 29.700 0.062 0.000 0.963 164 E HN 0.905 nan 8.360 nan 0.000 0.431 165 E N 1.987 122.210 120.200 0.037 0.000 2.502 165 E HA 0.127 4.478 4.350 0.002 0.000 0.261 165 E C 0.099 176.714 176.600 0.024 0.000 0.974 165 E CA 0.977 57.391 56.400 0.023 0.000 0.936 165 E CB 0.210 29.912 29.700 0.003 0.000 0.926 165 E HN 0.751 nan 8.360 nan 0.000 0.459 182 R N 2.216 122.803 120.500 0.145 0.000 2.490 182 R HA 0.510 4.852 4.340 0.002 0.000 0.278 182 R C -0.051 176.299 176.300 0.082 0.000 1.069 182 R CA -0.189 56.034 56.100 0.205 0.000 1.080 182 R CB 0.885 31.415 30.300 0.384 0.000 1.030 182 R HN 0.248 nan 8.270 nan 0.000 0.491 183 E N 3.671 123.923 120.200 0.087 0.000 2.130 183 E HA 0.260 4.611 4.350 0.002 0.000 0.284 183 E C -1.282 175.378 176.600 0.100 0.000 1.018 183 E CA -0.421 55.960 56.400 -0.032 0.000 0.817 183 E CB 0.470 30.169 29.700 -0.002 0.000 1.078 183 E HN 0.394 nan 8.360 nan 0.000 0.396 184 F N 0.333 120.295 119.950 0.020 0.000 2.741 184 F HA 0.343 4.872 4.527 0.002 0.000 0.313 184 F C -1.151 174.659 175.800 0.018 0.000 1.153 184 F CA -1.253 56.760 58.000 0.023 0.000 0.931 184 F CB 0.742 39.761 39.000 0.032 0.000 1.335 184 F HN 0.202 nan 8.300 nan 0.000 0.460 185 Q N 1.352 121.341 119.800 0.316 0.000 2.288 185 Q HA 0.575 4.916 4.340 0.002 0.000 0.254 185 Q C -1.516 174.595 176.000 0.185 0.000 0.932 185 Q CA -0.641 55.267 55.803 0.175 0.000 0.902 185 Q CB 1.867 30.728 28.738 0.206 0.000 1.203 185 Q HN 0.617 nan 8.270 nan 0.000 0.415 186 L N 2.054 123.259 121.223 -0.030 0.000 2.471 186 L HA 0.529 4.870 4.340 0.002 0.000 0.263 186 L C -1.222 175.347 176.870 -0.502 0.000 0.985 186 L CA 0.278 55.012 54.840 -0.176 0.000 0.868 186 L CB 1.649 43.577 42.059 -0.219 0.000 1.203 186 L HN 0.606 nan 8.230 nan 0.000 0.429 187 S N 1.732 117.223 115.700 -0.349 0.000 2.615 187 S HA 0.344 4.816 4.470 0.002 0.000 0.268 187 S C -0.274 174.425 174.600 0.165 0.000 1.146 187 S CA -0.521 57.531 58.200 -0.246 0.000 0.818 187 S CB 1.123 64.252 63.200 -0.117 0.000 1.111 187 S HN 0.600 nan 8.310 nan 0.000 0.465 188 D N 0.896 121.473 120.400 0.296 0.000 2.347 188 D HA 0.195 4.836 4.640 0.002 0.000 0.215 188 D C -0.033 176.292 176.300 0.042 0.000 0.976 188 D CA 0.985 55.159 54.000 0.289 0.000 0.884 188 D CB 0.118 41.142 40.800 0.373 0.000 0.915 188 D HN 0.316 nan 8.370 nan 0.000 0.526 189 L N 1.305 122.490 121.223 -0.063 0.000 2.438 189 L HA 0.449 4.790 4.340 0.002 0.000 0.270 189 L C -0.308 176.474 176.870 -0.148 0.000 0.972 189 L CA -0.802 53.909 54.840 -0.214 0.000 0.831 189 L CB 2.407 44.251 42.059 -0.358 0.000 1.273 189 L HN -0.171 nan 8.230 nan 0.000 0.405 190 I N -2.185 118.318 120.570 -0.112 0.000 2.846 190 I HA 0.509 4.680 4.170 0.002 0.000 0.307 190 I C -0.396 175.691 176.117 -0.050 0.000 1.053 190 I CA -0.842 60.436 61.300 -0.036 0.000 1.050 190 I CB 1.907 39.984 38.000 0.128 0.000 1.239 190 I HN 0.454 nan 8.210 nan 0.000 0.439 191 H N 3.283 122.478 119.070 0.209 0.000 2.819 191 H HA 0.312 4.869 4.556 0.002 0.000 0.303 191 H C -1.645 173.928 175.328 0.408 0.000 1.058 191 H CA 0.436 56.635 56.048 0.252 0.000 1.471 191 H CB 0.668 30.563 29.762 0.223 0.000 1.480 191 H HN 0.670 nan 8.280 nan 0.000 0.517 192 Y N 3.541 123.957 120.300 0.192 0.000 2.424 192 Y HA 0.176 4.727 4.550 0.002 0.000 0.323 192 Y C -2.781 173.043 175.900 -0.127 0.000 1.174 192 Y CA -2.105 55.964 58.100 -0.052 0.000 1.060 192 Y CB 2.047 40.486 38.460 -0.036 0.000 1.314 192 Y HN 0.416 nan 8.280 nan 0.000 0.439 193 P HA 0.175 nan 4.420 nan 0.000 0.271 193 P C -0.893 176.367 177.300 -0.066 0.000 1.226 193 P CA 0.300 63.313 63.100 -0.145 0.000 0.765 193 P CB 0.382 31.961 31.700 -0.202 0.000 0.835 194 I N 4.472 125.074 120.570 0.052 0.000 2.354 194 I HA 0.083 4.254 4.170 0.002 0.000 0.292 194 I C 1.521 177.652 176.117 0.024 0.000 0.989 194 I CA -0.580 60.727 61.300 0.013 0.000 1.188 194 I CB 1.486 39.525 38.000 0.064 0.000 1.342 194 I HN 0.142 nan 8.210 nan 0.000 0.457 195 V N 5.388 125.169 119.914 -0.221 0.000 2.283 195 V HA 0.072 4.193 4.120 0.002 0.000 0.243 195 V C 0.954 177.176 176.094 0.214 0.000 1.039 195 V CA 1.599 63.779 62.300 -0.200 0.000 1.016 195 V CB -0.188 31.304 31.823 -0.551 0.000 0.650 195 V HN 0.885 nan 8.190 nan 0.000 0.449 196 A N -0.444 122.444 122.820 0.114 0.000 2.609 196 A HA 0.808 5.129 4.320 0.002 0.000 0.291 196 A C -1.318 176.294 177.584 0.047 0.000 1.096 196 A CA -0.571 51.550 52.037 0.142 0.000 0.684 196 A CB 1.675 20.813 19.000 0.230 0.000 1.282 196 A HN 0.407 nan 8.150 nan 0.000 0.412 197 L N -1.412 119.767 121.223 -0.074 0.000 2.350 197 L HA 1.085 5.426 4.340 0.002 0.000 0.260 197 L C -0.011 176.525 176.870 -0.558 0.000 1.015 197 L CA -0.310 54.325 54.840 -0.340 0.000 0.821 197 L CB 2.084 44.029 42.059 -0.190 0.000 1.370 197 L HN 1.454 nan 8.230 nan 0.000 0.416 198 G N -0.148 107.958 108.800 -1.157 0.000 2.554 198 G HA2 0.463 4.424 3.960 0.002 0.000 0.306 198 G HA3 0.463 4.424 3.960 0.002 0.000 0.306 198 G C -1.951 172.701 174.900 -0.415 0.000 1.320 198 G CA -0.186 44.503 45.100 -0.686 0.000 0.800 198 G HN 0.781 nan 8.290 nan 0.000 0.481 199 S N -1.839 113.825 115.700 -0.058 0.000 2.608 199 S HA 0.458 4.929 4.470 0.002 0.000 0.291 199 S C 0.731 175.366 174.600 0.058 0.000 1.146 199 S CA -0.378 57.654 58.200 -0.280 0.000 1.043 199 S CB 1.078 64.072 63.200 -0.343 0.000 1.037 199 S HN 0.787 nan 8.310 nan 0.000 0.520 200 C N 3.141 122.377 119.300 -0.107 0.000 2.791 200 C HA 0.333 4.794 4.460 0.002 0.000 0.270 200 C C 0.583 175.414 174.990 -0.265 0.000 1.257 200 C CA -0.431 58.532 59.018 -0.092 0.000 1.699 200 C CB -1.571 26.110 27.740 -0.098 0.000 1.904 200 C HN 0.727 nan 8.230 nan 0.000 0.603 201 H N 1.590 120.594 119.070 -0.111 0.000 2.821 201 H HA 0.478 5.035 4.556 0.002 0.000 0.262 201 H C -0.362 174.946 175.328 -0.034 0.000 1.402 201 H CA 0.421 56.425 56.048 -0.074 0.000 1.293 201 H CB 0.159 29.859 29.762 -0.104 0.000 1.533 201 H HN 0.372 nan 8.280 nan 0.000 0.528 202 L N 1.619 122.876 121.223 0.057 0.000 2.323 202 L HA 0.443 4.784 4.340 0.002 0.000 0.265 202 L C 0.722 177.614 176.870 0.037 0.000 1.012 202 L CA -0.885 53.986 54.840 0.052 0.000 0.820 202 L CB 2.268 44.369 42.059 0.071 0.000 1.334 202 L HN 0.401 nan 8.230 nan 0.000 0.427 203 T N -1.892 112.672 114.554 0.017 0.000 2.930 203 T HA 0.700 5.051 4.350 0.002 0.000 0.290 203 T C -0.278 174.410 174.700 -0.020 0.000 1.052 203 T CA -0.984 61.119 62.100 0.005 0.000 1.017 203 T CB 2.133 71.005 68.868 0.006 0.000 1.137 203 T HN 0.514 nan 8.240 nan 0.000 0.511 204 R N 0.000 120.486 120.500 -0.023 0.000 2.786 204 R HA 0.000 4.341 4.340 0.002 0.000 0.208 204 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 204 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535