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 3gzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISTPLSKEF EWPAKPVSLE LQHQVEQFYY REAQLLDHHA FQAWFALLAE DATA SEQUENCE DIHYWMPIRT VRTAREQGLE YVPAGANAHF DDTHATMYGR IRQKTSDLNW DATA SEQUENCE AEDPPSRTRH LVSNVIVREM DTPGTLEVAS AFLLYRSRLE RQVDVFAGER DATA SEQUENCE RDVLRIADNP LGFQIAKRTI ILDQSTVLAN NLSVFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.136 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 I N 1.652 122.221 120.570 -0.002 0.000 2.286 2 I HA -0.154 4.016 4.170 0.001 0.000 0.248 2 I C 1.763 177.906 176.117 0.045 0.000 1.115 2 I CA 1.988 63.316 61.300 0.048 0.000 1.392 2 I CB -1.236 36.791 38.000 0.045 0.000 1.065 2 I HN 0.754 nan 8.210 nan 0.000 0.418 3 S N -0.929 114.777 115.700 0.010 0.000 2.614 3 S HA 0.109 4.579 4.470 0.001 0.000 0.230 3 S C 0.778 175.377 174.600 -0.002 0.000 0.952 3 S CA -0.423 57.782 58.200 0.009 0.000 0.949 3 S CB -0.837 62.359 63.200 -0.007 0.000 0.786 3 S HN 0.272 nan 8.310 nan 0.000 0.478 4 T N 5.422 119.968 114.554 -0.013 0.000 2.908 4 T HA 0.200 4.550 4.350 0.001 0.000 0.301 4 T C -2.418 172.273 174.700 -0.013 0.000 1.019 4 T CA -0.406 61.675 62.100 -0.031 0.000 1.152 4 T CB 0.109 68.942 68.868 -0.058 0.000 0.966 4 T HN 0.253 nan 8.240 nan 0.000 0.540 5 P HA 0.089 nan 4.420 nan 0.000 0.264 5 P C 0.796 178.039 177.300 -0.094 0.000 1.183 5 P CA -0.046 63.027 63.100 -0.045 0.000 0.763 5 P CB 0.398 32.086 31.700 -0.021 0.000 0.807 6 L N 1.798 122.870 121.223 -0.251 0.000 2.362 6 L HA -0.167 4.174 4.340 0.001 0.000 0.219 6 L C 2.156 178.879 176.870 -0.246 0.000 1.134 6 L CA 1.604 56.211 54.840 -0.389 0.000 0.807 6 L CB -0.719 40.791 42.059 -0.915 0.000 0.927 6 L HN 0.451 nan 8.230 nan 0.000 0.447 7 S N -1.205 114.423 115.700 -0.119 0.000 2.428 7 S HA -0.112 4.358 4.470 0.001 0.000 0.230 7 S C 1.019 175.661 174.600 0.071 0.000 1.014 7 S CA 0.330 58.598 58.200 0.113 0.000 0.957 7 S CB -0.038 63.262 63.200 0.167 0.000 0.784 7 S HN 0.312 nan 8.310 nan 0.000 0.499 8 K N 2.276 122.691 120.400 0.026 0.000 2.098 8 K HA 0.157 4.477 4.320 0.001 0.000 0.261 8 K C 0.317 176.942 176.600 0.041 0.000 0.987 8 K CA -0.706 55.594 56.287 0.022 0.000 0.916 8 K CB 0.694 33.186 32.500 -0.013 0.000 1.039 8 K HN 0.350 nan 8.250 nan 0.000 0.455 9 E N 3.047 123.274 120.200 0.045 0.000 2.418 9 E HA -0.100 4.250 4.350 0.001 0.000 0.261 9 E C -0.507 176.134 176.600 0.068 0.000 1.070 9 E CA -0.155 56.307 56.400 0.104 0.000 0.931 9 E CB 0.290 30.070 29.700 0.134 0.000 0.954 9 E HN 0.411 nan 8.360 nan 0.000 0.439 10 F N 1.257 121.233 119.950 0.045 0.000 2.572 10 F HA -0.015 4.513 4.527 0.000 0.000 0.370 10 F C 1.021 176.725 175.800 -0.159 0.000 1.103 10 F CA 0.096 58.116 58.000 0.033 0.000 1.286 10 F CB 0.585 39.693 39.000 0.181 0.000 1.105 10 F HN 0.541 nan 8.300 nan 0.000 0.583 11 E N 8.153 127.838 120.200 -0.857 0.000 1.802 11 E HA 0.033 4.384 4.350 0.001 0.000 0.265 11 E C -1.044 175.120 176.600 -0.727 0.000 1.168 11 E CA -0.572 55.349 56.400 -0.799 0.000 1.033 11 E CB -0.098 29.258 29.700 -0.573 0.000 1.095 11 E HN 0.541 nan 8.360 nan 0.000 0.436 12 W N 4.136 125.318 121.300 -0.196 0.000 2.158 12 W HA 0.342 5.002 4.660 0.000 0.000 0.339 12 W C -2.150 174.356 176.519 -0.021 0.000 1.294 12 W CA -2.296 55.058 57.345 0.014 0.000 1.231 12 W CB -0.712 28.845 29.460 0.163 0.000 1.143 12 W HN 0.226 nan 8.180 nan 0.000 0.571 13 P HA 0.068 nan 4.420 nan 0.000 0.271 13 P C 0.629 178.065 177.300 0.227 0.000 1.233 13 P CA 0.368 63.566 63.100 0.164 0.000 0.789 13 P CB 0.698 32.483 31.700 0.141 0.000 0.951 14 A N 1.707 124.608 122.820 0.136 0.000 1.892 14 A HA -0.153 4.168 4.320 0.001 0.000 0.218 14 A C 1.098 178.764 177.584 0.138 0.000 1.188 14 A CA 1.639 53.756 52.037 0.133 0.000 0.631 14 A CB -0.736 18.309 19.000 0.075 0.000 0.822 14 A HN 0.697 nan 8.150 nan 0.000 0.447 15 K N -0.244 120.221 120.400 0.108 0.000 2.318 15 K HA 0.587 4.908 4.320 0.001 0.000 0.249 15 K C -3.441 173.212 176.600 0.088 0.000 0.942 15 K CA -2.314 54.023 56.287 0.084 0.000 0.808 15 K CB 0.864 33.398 32.500 0.057 0.000 1.189 15 K HN -0.101 nan 8.250 nan 0.000 0.428 16 P HA -0.043 nan 4.420 nan 0.000 0.268 16 P C 0.135 177.473 177.300 0.063 0.000 1.208 16 P CA -0.554 62.583 63.100 0.063 0.000 0.777 16 P CB 0.396 32.113 31.700 0.028 0.000 0.875 17 V N -0.011 119.946 119.914 0.072 0.000 3.566 17 V HA 0.193 4.314 4.120 0.001 0.000 0.301 17 V C 0.583 176.707 176.094 0.051 0.000 1.105 17 V CA -0.447 61.892 62.300 0.064 0.000 1.142 17 V CB -0.314 31.551 31.823 0.070 0.000 1.107 17 V HN 0.719 nan 8.190 nan 0.000 0.481 18 S N 1.300 117.029 115.700 0.048 0.000 2.576 18 S HA 0.204 4.674 4.470 0.001 0.000 0.272 18 S C 0.866 175.494 174.600 0.047 0.000 1.352 18 S CA 0.023 58.248 58.200 0.043 0.000 1.021 18 S CB 0.188 63.412 63.200 0.040 0.000 0.887 18 S HN 0.720 nan 8.310 nan 0.000 0.542 19 L N 0.794 122.041 121.223 0.040 0.000 2.042 19 L HA -0.143 4.197 4.340 0.001 0.000 0.210 19 L C 2.766 179.677 176.870 0.068 0.000 1.076 19 L CA 1.752 56.617 54.840 0.042 0.000 0.749 19 L CB -0.768 41.301 42.059 0.017 0.000 0.893 19 L HN 0.685 nan 8.230 nan 0.000 0.432 20 E N -0.026 120.213 120.200 0.064 0.000 2.051 20 E HA -0.242 4.108 4.350 0.001 0.000 0.192 20 E C 1.972 178.646 176.600 0.124 0.000 0.991 20 E CA 1.123 57.580 56.400 0.095 0.000 0.799 20 E CB -0.352 29.387 29.700 0.066 0.000 0.748 20 E HN 0.211 nan 8.360 nan 0.000 0.449 21 L N 0.582 121.860 121.223 0.091 0.000 2.056 21 L HA -0.176 4.164 4.340 0.001 0.000 0.207 21 L C 2.286 179.192 176.870 0.059 0.000 1.078 21 L CA 1.700 56.591 54.840 0.085 0.000 0.749 21 L CB -0.497 41.604 42.059 0.070 0.000 0.901 21 L HN 0.063 nan 8.230 nan 0.000 0.433 22 Q N -1.103 118.736 119.800 0.065 0.000 2.061 22 Q HA -0.306 4.034 4.340 0.001 0.000 0.204 22 Q C 2.292 178.327 176.000 0.059 0.000 0.984 22 Q CA 2.225 58.058 55.803 0.051 0.000 0.846 22 Q CB -0.402 28.376 28.738 0.066 0.000 0.902 22 Q HN 0.705 nan 8.270 nan 0.000 0.421 23 H N -0.538 118.533 119.070 0.002 0.000 2.321 23 H HA -0.083 4.473 4.556 0.001 0.000 0.300 23 H C 1.789 177.109 175.328 -0.012 0.000 1.087 23 H CA 2.123 58.173 56.048 0.003 0.000 1.319 23 H CB 0.096 29.875 29.762 0.029 0.000 1.379 23 H HN 0.265 nan 8.280 nan 0.000 0.501 24 Q N -0.109 119.684 119.800 -0.012 0.000 2.084 24 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 24 Q C 2.697 178.639 176.000 -0.095 0.000 0.978 24 Q CA 1.283 57.087 55.803 0.001 0.000 0.844 24 Q CB -0.547 28.310 28.738 0.199 0.000 0.898 24 Q HN 0.409 nan 8.270 nan 0.000 0.426 25 V N 1.283 121.054 119.914 -0.239 0.000 2.307 25 V HA -0.232 3.889 4.120 0.001 0.000 0.245 25 V C 2.179 178.020 176.094 -0.422 0.000 1.045 25 V CA 1.807 63.806 62.300 -0.502 0.000 1.024 25 V CB -0.500 31.074 31.823 -0.414 0.000 0.651 25 V HN 0.366 nan 8.190 nan 0.000 0.449 26 E N -0.384 119.623 120.200 -0.322 0.000 2.058 26 E HA -0.253 4.097 4.350 0.001 0.000 0.194 26 E C 2.407 178.461 176.600 -0.909 0.000 0.997 26 E CA 1.305 57.393 56.400 -0.519 0.000 0.801 26 E CB -0.174 29.276 29.700 -0.417 0.000 0.746 26 E HN 0.523 nan 8.360 nan 0.000 0.450 27 Q N -0.122 119.322 119.800 -0.594 0.000 2.124 27 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 27 Q C 2.036 177.945 176.000 -0.152 0.000 0.977 27 Q CA 0.995 56.577 55.803 -0.368 0.000 0.850 27 Q CB -0.388 28.165 28.738 -0.308 0.000 0.901 27 Q HN 0.309 nan 8.270 nan 0.000 0.429 28 F N 0.391 120.179 119.950 -0.271 0.000 2.102 28 F HA -0.261 4.267 4.527 0.000 0.000 0.298 28 F C 1.844 177.577 175.800 -0.112 0.000 1.105 28 F CA 1.247 59.138 58.000 -0.182 0.000 1.239 28 F CB -0.391 38.423 39.000 -0.310 0.000 0.991 28 F HN -0.021 nan 8.300 nan 0.000 0.474 29 Y N -0.476 119.653 120.300 -0.285 0.000 2.224 29 Y HA -0.227 4.323 4.550 0.001 0.000 0.289 29 Y C 2.405 178.256 175.900 -0.081 0.000 1.146 29 Y CA 1.305 59.248 58.100 -0.261 0.000 1.182 29 Y CB -1.400 36.987 38.460 -0.122 0.000 0.983 29 Y HN 0.130 nan 8.280 nan 0.000 0.524 30 Y N -0.396 119.937 120.300 0.056 0.000 2.242 30 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 30 Y C 2.463 178.344 175.900 -0.030 0.000 1.137 30 Y CA 0.749 58.861 58.100 0.019 0.000 1.181 30 Y CB -1.045 37.431 38.460 0.026 0.000 0.989 30 Y HN 0.035 nan 8.280 nan 0.000 0.527 31 R N 0.022 120.567 120.500 0.075 0.000 2.092 31 R HA -0.132 4.209 4.340 0.001 0.000 0.231 31 R C 2.270 178.527 176.300 -0.072 0.000 1.119 31 R CA 1.233 57.330 56.100 -0.005 0.000 0.970 31 R CB -0.266 30.022 30.300 -0.019 0.000 0.864 31 R HN 0.375 nan 8.270 nan 0.000 0.440 32 E N 0.552 120.636 120.200 -0.194 0.000 2.077 32 E HA -0.200 4.150 4.350 0.001 0.000 0.193 32 E C 1.863 178.422 176.600 -0.068 0.000 0.989 32 E CA 1.269 57.588 56.400 -0.135 0.000 0.800 32 E CB -0.004 29.556 29.700 -0.234 0.000 0.746 32 E HN 0.370 nan 8.360 nan 0.000 0.452 33 A N 1.030 123.811 122.820 -0.065 0.000 1.902 33 A HA -0.199 4.121 4.320 0.001 0.000 0.217 33 A C 2.121 179.650 177.584 -0.091 0.000 1.181 33 A CA 1.178 53.144 52.037 -0.118 0.000 0.623 33 A CB -0.425 18.592 19.000 0.028 0.000 0.818 33 A HN 0.248 nan 8.150 nan 0.000 0.443 34 Q N -0.277 119.524 119.800 0.001 0.000 2.096 34 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 34 Q C 2.206 178.244 176.000 0.065 0.000 0.982 34 Q CA 1.515 57.367 55.803 0.083 0.000 0.850 34 Q CB -0.427 28.349 28.738 0.063 0.000 0.901 34 Q HN 0.743 nan 8.270 nan 0.000 0.422 35 L N 0.068 121.273 121.223 -0.030 0.000 2.017 35 L HA -0.200 4.140 4.340 0.001 0.000 0.208 35 L C 2.503 179.217 176.870 -0.260 0.000 1.073 35 L CA 0.906 55.703 54.840 -0.072 0.000 0.745 35 L CB -0.517 41.555 42.059 0.022 0.000 0.894 35 L HN 0.191 nan 8.230 nan 0.000 0.432 36 L N -0.498 120.494 121.223 -0.386 0.000 2.056 36 L HA -0.201 4.139 4.340 0.001 0.000 0.207 36 L C 2.033 178.568 176.870 -0.559 0.000 1.078 36 L CA 1.042 55.515 54.840 -0.612 0.000 0.749 36 L CB -0.544 41.022 42.059 -0.820 0.000 0.901 36 L HN 0.277 nan 8.230 nan 0.000 0.433 37 D N -1.218 118.947 120.400 -0.391 0.000 2.348 37 D HA -0.115 4.525 4.640 0.001 0.000 0.216 37 D C 1.048 176.936 176.300 -0.686 0.000 0.970 37 D CA 1.125 54.867 54.000 -0.429 0.000 0.889 37 D CB -0.030 40.604 40.800 -0.276 0.000 0.912 37 D HN 0.461 nan 8.370 nan 0.000 0.524 38 H N -0.978 117.870 119.070 -0.368 0.000 2.581 38 H HA 0.166 4.722 4.556 0.001 0.000 0.275 38 H C -0.195 174.987 175.328 -0.244 0.000 1.126 38 H CA -0.265 55.640 56.048 -0.239 0.000 1.097 38 H CB 0.014 29.703 29.762 -0.122 0.000 1.626 38 H HN 0.091 nan 8.280 nan 0.000 0.565 39 H N -0.748 118.097 119.070 -0.374 0.000 2.820 39 H HA -0.157 4.399 4.556 0.001 0.000 0.295 39 H C 0.237 175.185 175.328 -0.633 0.000 1.187 39 H CA 0.634 56.232 56.048 -0.750 0.000 1.144 39 H CB -1.581 28.038 29.762 -0.239 0.000 1.354 39 H HN 0.530 nan 8.280 nan 0.000 0.395 40 A N 0.481 123.057 122.820 -0.406 0.000 3.126 40 A HA 0.403 4.723 4.320 0.001 0.000 0.268 40 A C 1.147 178.670 177.584 -0.103 0.000 1.605 40 A CA -0.496 51.449 52.037 -0.154 0.000 1.305 40 A CB -0.994 17.974 19.000 -0.054 0.000 1.160 40 A HN 0.288 nan 8.150 nan 0.000 0.609 41 F N -0.282 119.735 119.950 0.112 0.000 2.186 41 F HA -0.181 4.347 4.527 0.000 0.000 0.299 41 F C 2.533 178.443 175.800 0.184 0.000 1.090 41 F CA 1.188 59.263 58.000 0.125 0.000 1.307 41 F CB 0.104 39.150 39.000 0.078 0.000 1.019 41 F HN 0.406 nan 8.300 nan 0.000 0.489 42 Q N 0.301 120.276 119.800 0.292 0.000 2.079 42 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 42 Q C 2.569 178.712 176.000 0.238 0.000 0.974 42 Q CA 1.404 57.350 55.803 0.238 0.000 0.840 42 Q CB -0.774 28.058 28.738 0.158 0.000 0.898 42 Q HN 0.438 nan 8.270 nan 0.000 0.430 43 A N -0.232 122.697 122.820 0.181 0.000 1.930 43 A HA -0.172 4.149 4.320 0.001 0.000 0.217 43 A C 1.854 179.531 177.584 0.155 0.000 1.175 43 A CA 1.190 53.309 52.037 0.136 0.000 0.627 43 A CB -0.975 18.080 19.000 0.091 0.000 0.815 43 A HN 0.536 nan 8.150 nan 0.000 0.443 44 W N -0.445 120.862 121.300 0.011 0.000 2.381 44 W HA -0.158 4.502 4.660 0.000 0.000 0.301 44 W C 1.719 178.251 176.519 0.022 0.000 1.205 44 W CA 1.644 58.974 57.345 -0.025 0.000 1.285 44 W CB -0.448 28.958 29.460 -0.091 0.000 1.133 44 W HN 0.338 nan 8.180 nan 0.000 0.521 45 F N 1.435 121.351 119.950 -0.056 0.000 2.216 45 F HA -0.094 4.433 4.527 0.001 0.000 0.300 45 F C 2.207 177.890 175.800 -0.196 0.000 1.085 45 F CA 2.038 59.888 58.000 -0.251 0.000 1.326 45 F CB -0.867 38.101 39.000 -0.053 0.000 1.027 45 F HN -0.073 nan 8.300 nan 0.000 0.497 46 A N 0.193 122.945 122.820 -0.113 0.000 2.070 46 A HA -0.103 4.217 4.320 0.001 0.000 0.220 46 A C 2.134 179.602 177.584 -0.193 0.000 1.159 46 A CA 1.488 53.447 52.037 -0.131 0.000 0.656 46 A CB -1.066 17.936 19.000 0.004 0.000 0.800 46 A HN 0.496 nan 8.150 nan 0.000 0.453 47 L N -0.620 120.450 121.223 -0.254 0.000 2.492 47 L HA 0.132 4.472 4.340 0.001 0.000 0.223 47 L C 0.088 176.815 176.870 -0.239 0.000 1.132 47 L CA -0.129 54.608 54.840 -0.173 0.000 0.850 47 L CB -0.336 41.651 42.059 -0.121 0.000 0.966 47 L HN 0.255 nan 8.230 nan 0.000 0.454 48 L N 0.847 121.810 121.223 -0.434 0.000 2.281 48 L HA 0.375 4.715 4.340 0.001 0.000 0.285 48 L C 0.746 177.498 176.870 -0.198 0.000 1.074 48 L CA -0.528 54.101 54.840 -0.351 0.000 0.817 48 L CB 0.890 42.633 42.059 -0.526 0.000 1.168 48 L HN 0.003 nan 8.230 nan 0.000 0.434 49 A N 3.007 125.768 122.820 -0.098 0.000 2.406 49 A HA 0.110 4.430 4.320 0.001 0.000 0.243 49 A C 1.178 178.693 177.584 -0.115 0.000 1.082 49 A CA -0.319 51.660 52.037 -0.096 0.000 0.786 49 A CB 0.314 19.280 19.000 -0.056 0.000 1.029 49 A HN 0.806 nan 8.150 nan 0.000 0.495 50 E N 0.720 120.771 120.200 -0.249 0.000 2.204 50 E HA -0.158 4.193 4.350 0.001 0.000 0.195 50 E C 0.421 176.929 176.600 -0.153 0.000 0.990 50 E CA 1.465 57.617 56.400 -0.413 0.000 0.821 50 E CB -0.090 29.405 29.700 -0.342 0.000 0.750 50 E HN 0.814 nan 8.360 nan 0.000 0.477 51 D N 0.240 120.607 120.400 -0.056 0.000 2.491 51 D HA 0.011 4.651 4.640 0.001 0.000 0.228 51 D C 0.573 176.922 176.300 0.082 0.000 1.183 51 D CA -0.620 53.388 54.000 0.013 0.000 0.827 51 D CB -0.646 40.151 40.800 -0.005 0.000 0.989 51 D HN -0.002 nan 8.370 nan 0.000 0.494 52 I N 1.658 122.298 120.570 0.116 0.000 2.775 52 I HA 0.010 4.181 4.170 0.001 0.000 0.290 52 I C -0.333 175.947 176.117 0.273 0.000 1.203 52 I CA 0.254 61.659 61.300 0.174 0.000 1.433 52 I CB 0.206 38.299 38.000 0.156 0.000 1.354 52 I HN 0.134 nan 8.210 nan 0.000 0.579 53 H N 7.567 126.737 119.070 0.166 0.000 2.708 53 H HA 0.211 4.767 4.556 0.001 0.000 0.320 53 H C -1.832 173.672 175.328 0.293 0.000 0.991 53 H CA -0.823 55.346 56.048 0.201 0.000 1.243 53 H CB 0.729 30.561 29.762 0.117 0.000 1.446 53 H HN 0.693 nan 8.280 nan 0.000 0.502 54 Y N 6.521 126.801 120.300 -0.033 0.000 2.369 54 Y HA 0.211 4.761 4.550 0.001 0.000 0.337 54 Y C -1.570 174.348 175.900 0.031 0.000 0.961 54 Y CA -0.750 57.370 58.100 0.033 0.000 1.186 54 Y CB 0.515 39.058 38.460 0.140 0.000 1.139 54 Y HN 0.636 nan 8.280 nan 0.000 0.494 55 W N 9.194 130.266 121.300 -0.379 0.000 2.957 55 W HA 0.539 5.200 4.660 0.000 0.000 0.336 55 W C -2.031 174.411 176.519 -0.128 0.000 1.087 55 W CA -1.688 55.524 57.345 -0.221 0.000 1.235 55 W CB 1.692 30.960 29.460 -0.320 0.000 1.399 55 W HN 0.448 nan 8.180 nan 0.000 0.480 56 M N 10.597 129.984 119.600 -0.355 0.000 2.035 56 M HA 0.351 4.831 4.480 0.001 0.000 0.286 56 M C -2.632 173.352 176.300 -0.527 0.000 0.907 56 M CA -1.864 53.192 55.300 -0.407 0.000 0.935 56 M CB 1.778 34.357 32.600 -0.036 0.000 1.557 56 M HN 0.118 nan 8.290 nan 0.000 0.426 57 P HA 0.229 nan 4.420 nan 0.000 0.274 57 P C -0.687 176.469 177.300 -0.239 0.000 1.237 57 P CA -0.114 62.660 63.100 -0.545 0.000 0.793 57 P CB 0.954 32.329 31.700 -0.541 0.000 0.977 58 I N 2.029 122.414 120.570 -0.309 0.000 2.496 58 I HA 0.171 4.342 4.170 0.001 0.000 0.285 58 I C 1.352 177.374 176.117 -0.158 0.000 1.080 58 I CA -0.044 61.064 61.300 -0.321 0.000 1.404 58 I CB 0.217 38.002 38.000 -0.358 0.000 1.403 58 I HN 0.135 nan 8.210 nan 0.000 0.539 59 R N 3.926 124.340 120.500 -0.143 0.000 2.407 59 R HA 0.500 4.840 4.340 0.001 0.000 0.303 59 R C -0.233 175.963 176.300 -0.173 0.000 0.981 59 R CA -0.541 55.371 56.100 -0.314 0.000 0.905 59 R CB 1.834 31.897 30.300 -0.396 0.000 1.099 59 R HN 0.714 nan 8.270 nan 0.000 0.459 60 T N -1.988 112.460 114.554 -0.178 0.000 2.942 60 T HA 0.457 4.808 4.350 0.001 0.000 0.289 60 T C -0.175 174.475 174.700 -0.083 0.000 1.044 60 T CA -0.799 61.245 62.100 -0.093 0.000 1.023 60 T CB 1.596 70.430 68.868 -0.057 0.000 1.123 60 T HN 0.144 nan 8.240 nan 0.000 0.512 61 V N 2.991 122.875 119.914 -0.049 0.000 2.364 61 V HA 0.542 4.662 4.120 0.001 0.000 0.272 61 V C 0.017 176.098 176.094 -0.023 0.000 1.036 61 V CA -0.680 61.598 62.300 -0.036 0.000 0.880 61 V CB 0.297 32.105 31.823 -0.026 0.000 0.991 61 V HN 0.745 nan 8.190 nan 0.000 0.460 62 R N 2.435 122.924 120.500 -0.018 0.000 2.744 62 R HA 0.585 4.925 4.340 0.001 0.000 0.279 62 R C 0.148 176.448 176.300 0.000 0.000 0.977 62 R CA -0.581 55.516 56.100 -0.005 0.000 0.906 62 R CB 2.125 32.426 30.300 0.001 0.000 1.197 62 R HN 0.776 nan 8.270 nan 0.000 0.463 63 T N -1.601 112.955 114.554 0.004 0.000 2.793 63 T HA 0.317 4.667 4.350 0.001 0.000 0.299 63 T C 1.604 176.310 174.700 0.010 0.000 1.038 63 T CA -0.024 62.080 62.100 0.006 0.000 0.948 63 T CB 0.591 69.463 68.868 0.005 0.000 1.231 63 T HN 0.520 nan 8.240 nan 0.000 0.538 64 A N 1.310 124.137 122.820 0.011 0.000 1.859 64 A HA -0.185 4.135 4.320 0.001 0.000 0.217 64 A C 2.428 180.022 177.584 0.016 0.000 1.198 64 A CA 2.338 54.383 52.037 0.014 0.000 0.629 64 A CB -1.082 17.925 19.000 0.012 0.000 0.830 64 A HN 0.968 nan 8.150 nan 0.000 0.446 65 R N -0.448 120.060 120.500 0.014 0.000 2.235 65 R HA 0.047 4.388 4.340 0.001 0.000 0.213 65 R C 0.248 176.558 176.300 0.017 0.000 1.059 65 R CA 1.500 57.609 56.100 0.015 0.000 0.997 65 R CB -0.212 30.095 30.300 0.012 0.000 0.884 65 R HN 0.527 nan 8.270 nan 0.000 0.462 66 E N 0.284 120.495 120.200 0.018 0.000 2.989 66 E HA 0.033 4.384 4.350 0.001 0.000 0.207 66 E C 0.267 176.883 176.600 0.027 0.000 0.989 66 E CA -0.272 56.141 56.400 0.021 0.000 1.186 66 E CB 1.112 30.823 29.700 0.017 0.000 1.141 66 E HN 0.117 nan 8.360 nan 0.000 0.454 67 Q N 0.030 119.849 119.800 0.030 0.000 2.297 67 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 67 Q C 1.868 177.904 176.000 0.060 0.000 0.962 67 Q CA 1.393 57.219 55.803 0.039 0.000 0.879 67 Q CB -0.158 28.603 28.738 0.039 0.000 0.947 67 Q HN 0.420 nan 8.270 nan 0.000 0.462 68 G N -0.571 108.263 108.800 0.056 0.000 2.625 68 G HA2 -0.091 3.870 3.960 0.001 0.000 0.214 68 G HA3 -0.091 3.870 3.960 0.001 0.000 0.214 68 G C 0.748 175.697 174.900 0.082 0.000 1.132 68 G CA 0.312 45.454 45.100 0.069 0.000 0.782 68 G HN 0.376 nan 8.290 nan 0.000 0.538 69 L N -0.068 121.195 121.223 0.067 0.000 2.700 69 L HA 0.262 4.602 4.340 0.001 0.000 0.234 69 L C 2.074 178.979 176.870 0.058 0.000 1.156 69 L CA -0.108 54.771 54.840 0.065 0.000 0.946 69 L CB 0.265 42.348 42.059 0.041 0.000 1.216 69 L HN 0.249 nan 8.230 nan 0.000 0.493 70 E N 0.942 121.183 120.200 0.068 0.000 2.038 70 E HA -0.187 4.164 4.350 0.001 0.000 0.195 70 E C -0.100 176.451 176.600 -0.082 0.000 1.000 70 E CA 1.281 57.676 56.400 -0.008 0.000 0.803 70 E CB 0.123 29.830 29.700 0.013 0.000 0.750 70 E HN 0.349 nan 8.360 nan 0.000 0.448 71 Y N 0.342 120.660 120.300 0.029 0.000 2.327 71 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 71 Y C -0.202 175.729 175.900 0.051 0.000 1.035 71 Y CA -0.828 57.290 58.100 0.029 0.000 1.165 71 Y CB 1.602 40.087 38.460 0.043 0.000 1.181 71 Y HN -0.213 nan 8.280 nan 0.000 0.494 72 V N 7.331 127.333 119.914 0.146 0.000 2.485 72 V HA 0.028 4.148 4.120 0.001 0.000 0.287 72 V C -1.667 174.578 176.094 0.251 0.000 1.022 72 V CA -1.429 60.953 62.300 0.137 0.000 1.067 72 V CB -0.219 31.638 31.823 0.057 0.000 0.967 72 V HN 0.617 nan 8.190 nan 0.000 0.479 73 P HA 0.227 nan 4.420 nan 0.000 0.272 73 P C -0.276 177.207 177.300 0.305 0.000 1.240 73 P CA -0.352 62.905 63.100 0.261 0.000 0.791 73 P CB 0.698 32.486 31.700 0.147 0.000 0.978 74 A N 0.378 123.323 122.820 0.208 0.000 2.520 74 A HA 0.408 4.728 4.320 0.001 0.000 0.235 74 A C 1.407 178.980 177.584 -0.018 0.000 1.065 74 A CA 0.703 52.702 52.037 -0.064 0.000 0.764 74 A CB -1.474 17.289 19.000 -0.396 0.000 1.002 74 A HN 0.942 nan 8.150 nan 0.000 0.502 75 G N -0.408 108.374 108.800 -0.031 0.000 2.136 75 G HA2 0.216 4.177 3.960 0.001 0.000 0.242 75 G HA3 0.216 4.177 3.960 0.001 0.000 0.242 75 G C 0.361 175.290 174.900 0.048 0.000 0.989 75 G CA 0.843 45.943 45.100 -0.001 0.000 0.682 75 G HN 2.232 nan 8.290 nan 0.000 0.522 76 A N -0.961 121.918 122.820 0.099 0.000 2.486 76 A HA 0.826 5.146 4.320 0.001 0.000 0.277 76 A C 0.189 177.845 177.584 0.119 0.000 1.282 76 A CA 0.052 52.147 52.037 0.097 0.000 0.784 76 A CB 0.557 19.614 19.000 0.096 0.000 1.350 76 A HN 0.633 nan 8.150 nan 0.000 0.454 77 N N -0.509 118.238 118.700 0.078 0.000 2.441 77 N HA 0.500 5.240 4.740 0.001 0.000 0.251 77 N C -0.343 175.194 175.510 0.046 0.000 1.242 77 N CA 1.206 54.287 53.050 0.051 0.000 0.898 77 N CB 0.673 39.164 38.487 0.006 0.000 1.100 77 N HN 1.048 nan 8.380 nan 0.000 0.443 78 A N 1.786 124.613 122.820 0.011 0.000 2.602 78 A HA 0.409 4.729 4.320 0.001 0.000 0.290 78 A C 0.119 177.608 177.584 -0.159 0.000 1.114 78 A CA -0.573 51.425 52.037 -0.065 0.000 0.683 78 A CB 0.647 19.772 19.000 0.207 0.000 1.281 78 A HN 0.801 nan 8.150 nan 0.000 0.416 79 H N -0.402 118.633 119.070 -0.059 0.000 2.333 79 H HA 0.178 4.734 4.556 0.000 0.000 0.302 79 H C -0.458 174.653 175.328 -0.361 0.000 1.075 79 H CA 1.561 57.498 56.048 -0.185 0.000 1.348 79 H CB 0.004 29.686 29.762 -0.135 0.000 1.393 79 H HN 0.472 nan 8.280 nan 0.000 0.509 80 F N 0.184 120.216 119.950 0.138 0.000 2.565 80 F HA 0.317 4.844 4.527 0.000 0.000 0.313 80 F C -0.424 175.551 175.800 0.291 0.000 1.091 80 F CA -0.911 57.217 58.000 0.213 0.000 0.915 80 F CB 2.454 41.624 39.000 0.283 0.000 1.208 80 F HN -0.178 nan 8.300 nan 0.000 0.453 81 D N 2.403 123.108 120.400 0.509 0.000 2.351 81 D HA 0.239 4.879 4.640 0.001 0.000 0.235 81 D C -1.780 174.765 176.300 0.407 0.000 1.331 81 D CA -0.240 54.054 54.000 0.491 0.000 0.959 81 D CB 0.937 42.006 40.800 0.449 0.000 1.432 81 D HN 0.528 nan 8.370 nan 0.000 0.544 82 D N 0.453 121.102 120.400 0.414 0.000 2.601 82 D HA 0.534 5.174 4.640 0.001 0.000 0.230 82 D C 0.158 176.690 176.300 0.388 0.000 1.106 82 D CA -0.409 53.826 54.000 0.392 0.000 0.873 82 D CB 1.942 42.996 40.800 0.424 0.000 1.515 82 D HN 0.224 nan 8.370 nan 0.000 0.468 83 T N -2.888 111.856 114.554 0.316 0.000 2.870 83 T HA 0.224 4.574 4.350 0.001 0.000 0.277 83 T C 1.039 175.910 174.700 0.286 0.000 1.000 83 T CA -0.505 61.770 62.100 0.292 0.000 0.982 83 T CB 1.159 70.166 68.868 0.231 0.000 1.249 83 T HN 0.451 nan 8.240 nan 0.000 0.589 84 H N 0.026 119.205 119.070 0.182 0.000 2.387 84 H HA -0.068 4.488 4.556 0.001 0.000 0.299 84 H C 2.179 177.693 175.328 0.309 0.000 1.090 84 H CA 1.985 58.158 56.048 0.209 0.000 1.332 84 H CB -0.399 29.419 29.762 0.095 0.000 1.386 84 H HN 0.744 nan 8.280 nan 0.000 0.516 85 A N 0.165 123.160 122.820 0.292 0.000 1.898 85 A HA -0.150 4.170 4.320 0.001 0.000 0.216 85 A C 2.692 180.403 177.584 0.210 0.000 1.181 85 A CA 2.214 54.384 52.037 0.222 0.000 0.620 85 A CB -0.991 18.105 19.000 0.161 0.000 0.819 85 A HN 0.650 nan 8.150 nan 0.000 0.442 86 T N -3.175 111.496 114.554 0.196 0.000 2.857 86 T HA -0.074 4.276 4.350 0.001 0.000 0.266 86 T C 1.835 176.632 174.700 0.162 0.000 1.048 86 T CA 1.430 63.635 62.100 0.174 0.000 1.139 86 T CB -0.303 68.678 68.868 0.188 0.000 0.874 86 T HN 0.170 nan 8.240 nan 0.000 0.455 87 M N 0.333 120.044 119.600 0.185 0.000 2.175 87 M HA 0.074 4.554 4.480 0.001 0.000 0.264 87 M C 2.170 178.434 176.300 -0.060 0.000 1.063 87 M CA 1.182 56.574 55.300 0.153 0.000 1.119 87 M CB -1.279 31.455 32.600 0.223 0.000 1.377 87 M HN 0.402 nan 8.290 nan 0.000 0.415 88 Y N 1.151 121.288 120.300 -0.271 0.000 2.165 88 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 88 Y C 2.294 177.981 175.900 -0.355 0.000 1.155 88 Y CA 1.991 59.706 58.100 -0.642 0.000 1.164 88 Y CB -0.740 37.539 38.460 -0.301 0.000 0.978 88 Y HN 0.240 nan 8.280 nan 0.000 0.513 89 G N -0.049 108.694 108.800 -0.096 0.000 2.418 89 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 89 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 89 G C 1.748 176.556 174.900 -0.155 0.000 1.158 89 G CA 0.821 45.852 45.100 -0.115 0.000 0.771 89 G HN 0.371 nan 8.290 nan 0.000 0.545 90 R N -0.236 120.221 120.500 -0.071 0.000 2.081 90 R HA -0.022 4.318 4.340 0.001 0.000 0.235 90 R C 2.476 178.731 176.300 -0.075 0.000 1.131 90 R CA 1.082 57.184 56.100 0.003 0.000 0.960 90 R CB -0.330 30.102 30.300 0.220 0.000 0.856 90 R HN 0.281 nan 8.270 nan 0.000 0.436 91 I N 0.810 121.249 120.570 -0.218 0.000 2.252 91 I HA -0.221 3.949 4.170 0.001 0.000 0.245 91 I C 2.309 178.214 176.117 -0.354 0.000 1.102 91 I CA 1.354 62.466 61.300 -0.314 0.000 1.385 91 I CB -0.918 36.771 38.000 -0.519 0.000 1.064 91 I HN 0.181 nan 8.210 nan 0.000 0.414 92 R N 0.343 120.564 120.500 -0.464 0.000 2.091 92 R HA -0.239 4.102 4.340 0.001 0.000 0.238 92 R C 2.240 178.384 176.300 -0.260 0.000 1.136 92 R CA 1.659 57.527 56.100 -0.386 0.000 0.959 92 R CB -0.383 29.665 30.300 -0.420 0.000 0.856 92 R HN 0.500 nan 8.270 nan 0.000 0.437 93 Q N 0.831 120.489 119.800 -0.236 0.000 2.050 93 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 93 Q C 1.692 177.542 176.000 -0.250 0.000 0.980 93 Q CA 1.370 57.041 55.803 -0.220 0.000 0.840 93 Q CB 0.179 28.805 28.738 -0.186 0.000 0.898 93 Q HN 0.063 nan 8.270 nan 0.000 0.424 94 K N -0.099 120.130 120.400 -0.285 0.000 2.209 94 K HA -0.084 4.236 4.320 0.001 0.000 0.204 94 K C 1.903 178.359 176.600 -0.240 0.000 1.048 94 K CA 1.685 57.744 56.287 -0.380 0.000 0.940 94 K CB -0.111 31.937 32.500 -0.753 0.000 0.729 94 K HN 0.471 nan 8.250 nan 0.000 0.451 95 T N -2.167 112.286 114.554 -0.168 0.000 3.105 95 T HA 0.050 4.400 4.350 0.001 0.000 0.253 95 T C 1.656 176.299 174.700 -0.096 0.000 1.047 95 T CA 0.400 62.461 62.100 -0.066 0.000 0.944 95 T CB 0.152 69.007 68.868 -0.022 0.000 1.016 95 T HN 0.082 nan 8.240 nan 0.000 0.544 96 S N 1.419 117.028 115.700 -0.152 0.000 2.461 96 S HA 0.016 4.487 4.470 0.001 0.000 0.228 96 S C 0.733 175.236 174.600 -0.161 0.000 1.005 96 S CA 0.497 58.602 58.200 -0.158 0.000 0.942 96 S CB -0.436 62.644 63.200 -0.201 0.000 0.776 96 S HN 0.414 nan 8.310 nan 0.000 0.514 97 D N 0.106 120.400 120.400 -0.178 0.000 3.041 97 D HA -0.121 4.520 4.640 0.001 0.000 0.220 97 D C 0.180 176.281 176.300 -0.331 0.000 1.157 97 D CA 1.003 54.900 54.000 -0.173 0.000 0.876 97 D CB -1.628 39.125 40.800 -0.079 0.000 1.107 97 D HN 0.508 nan 8.370 nan 0.000 0.422 98 L N -0.412 120.488 121.223 -0.539 0.000 3.086 98 L HA 0.165 4.505 4.340 0.001 0.000 0.274 98 L C 0.900 176.931 176.870 -1.399 0.000 1.184 98 L CA -0.180 54.007 54.840 -1.089 0.000 1.002 98 L CB 0.352 42.033 42.059 -0.631 0.000 1.383 98 L HN -0.027 nan 8.230 nan 0.000 0.582 99 N N 0.456 118.698 118.700 -0.763 0.000 2.466 99 N HA -0.033 4.708 4.740 0.001 0.000 0.263 99 N C 0.489 175.781 175.510 -0.362 0.000 1.178 99 N CA -0.207 52.527 53.050 -0.526 0.000 0.983 99 N CB 0.303 38.600 38.487 -0.317 0.000 1.331 99 N HN 0.250 nan 8.380 nan 0.000 0.500 100 W N 2.536 123.809 121.300 -0.044 0.000 2.392 100 W HA -0.103 4.557 4.660 0.000 0.000 0.279 100 W C 2.301 178.798 176.519 -0.037 0.000 1.225 100 W CA 0.146 57.469 57.345 -0.036 0.000 1.233 100 W CB 0.013 29.456 29.460 -0.029 0.000 1.122 100 W HN 0.580 nan 8.180 nan 0.000 0.561 101 A N 0.197 123.090 122.820 0.123 0.000 2.070 101 A HA -0.127 4.193 4.320 0.001 0.000 0.220 101 A C 1.528 179.124 177.584 0.021 0.000 1.159 101 A CA 1.328 53.399 52.037 0.056 0.000 0.656 101 A CB -0.213 18.793 19.000 0.009 0.000 0.800 101 A HN 0.142 nan 8.150 nan 0.000 0.453 102 E N -0.412 119.781 120.200 -0.012 0.000 2.887 102 E HA 0.172 4.522 4.350 0.001 0.000 0.206 102 E C -1.309 175.275 176.600 -0.027 0.000 0.983 102 E CA -0.016 56.368 56.400 -0.027 0.000 1.141 102 E CB 0.300 29.955 29.700 -0.075 0.000 1.061 102 E HN 0.553 nan 8.360 nan 0.000 0.468 103 D N 0.962 121.382 120.400 0.034 0.000 2.386 103 D HA 0.251 4.891 4.640 0.001 0.000 0.247 103 D C -2.713 173.671 176.300 0.140 0.000 1.336 103 D CA -1.709 52.333 54.000 0.069 0.000 0.976 103 D CB 1.424 42.263 40.800 0.065 0.000 1.257 103 D HN -0.231 nan 8.370 nan 0.000 0.570 104 P HA 0.221 nan 4.420 nan 0.000 0.266 104 P C -2.560 174.743 177.300 0.005 0.000 1.195 104 P CA -0.929 62.189 63.100 0.030 0.000 0.768 104 P CB 0.215 31.931 31.700 0.028 0.000 0.838 105 P HA 0.115 nan 4.420 nan 0.000 0.272 105 P C -0.402 176.909 177.300 0.019 0.000 1.223 105 P CA -0.046 63.001 63.100 -0.089 0.000 0.784 105 P CB 0.508 31.968 31.700 -0.400 0.000 0.923 106 S N 1.628 117.396 115.700 0.113 0.000 2.592 106 S HA 0.251 4.722 4.470 0.001 0.000 0.271 106 S C 0.263 174.987 174.600 0.208 0.000 1.326 106 S CA -0.503 57.776 58.200 0.132 0.000 1.024 106 S CB 0.127 63.390 63.200 0.105 0.000 0.921 106 S HN 0.269 nan 8.310 nan 0.000 0.527 107 R N 1.856 122.430 120.500 0.125 0.000 2.207 107 R HA 0.387 4.728 4.340 0.001 0.000 0.334 107 R C 0.038 176.384 176.300 0.076 0.000 1.013 107 R CA -0.355 55.812 56.100 0.111 0.000 0.858 107 R CB 0.774 31.136 30.300 0.103 0.000 1.094 107 R HN 0.716 nan 8.270 nan 0.000 0.457 108 T N -0.177 114.384 114.554 0.012 0.000 2.908 108 T HA 0.637 4.988 4.350 0.001 0.000 0.290 108 T C -0.437 174.260 174.700 -0.003 0.000 1.034 108 T CA -1.116 60.980 62.100 -0.006 0.000 1.010 108 T CB 2.169 71.005 68.868 -0.054 0.000 1.068 108 T HN 0.349 nan 8.240 nan 0.000 0.481 109 R N 0.697 121.205 120.500 0.014 0.000 2.502 109 R HA 0.421 4.761 4.340 0.001 0.000 0.298 109 R C -1.802 174.473 176.300 -0.042 0.000 1.018 109 R CA -0.579 55.529 56.100 0.013 0.000 0.899 109 R CB 0.381 30.685 30.300 0.007 0.000 1.181 109 R HN 0.874 nan 8.270 nan 0.000 0.444 110 H N 4.439 123.485 119.070 -0.040 0.000 2.787 110 H HA 0.277 4.833 4.556 0.001 0.000 0.275 110 H C -0.310 175.031 175.328 0.022 0.000 1.183 110 H CA -0.365 55.673 56.048 -0.017 0.000 1.290 110 H CB 0.582 30.295 29.762 -0.082 0.000 1.438 110 H HN 0.149 nan 8.280 nan 0.000 0.487 111 L N 4.346 125.642 121.223 0.120 0.000 2.361 111 L HA 0.165 4.505 4.340 0.001 0.000 0.278 111 L C -0.019 176.936 176.870 0.141 0.000 1.113 111 L CA -0.137 54.759 54.840 0.093 0.000 0.849 111 L CB 0.517 42.610 42.059 0.058 0.000 1.155 111 L HN 0.369 nan 8.230 nan 0.000 0.452 112 V N 3.857 123.856 119.914 0.142 0.000 2.357 112 V HA 0.634 4.755 4.120 0.001 0.000 0.284 112 V C 0.220 176.431 176.094 0.195 0.000 1.018 112 V CA -0.304 62.101 62.300 0.176 0.000 0.841 112 V CB 1.584 33.545 31.823 0.231 0.000 0.991 112 V HN 1.003 nan 8.190 nan 0.000 0.437 113 S N 2.747 118.526 115.700 0.130 0.000 2.705 113 S HA 0.613 5.083 4.470 0.001 0.000 0.280 113 S C -0.265 174.378 174.600 0.071 0.000 1.174 113 S CA -0.762 57.506 58.200 0.113 0.000 0.823 113 S CB 1.480 64.725 63.200 0.076 0.000 1.162 113 S HN 0.661 nan 8.310 nan 0.000 0.487 114 N N -0.823 117.911 118.700 0.056 0.000 2.740 114 N HA -0.112 4.629 4.740 0.001 0.000 0.248 114 N C -0.629 174.894 175.510 0.022 0.000 1.062 114 N CA 0.801 53.868 53.050 0.028 0.000 0.704 114 N CB -1.880 36.615 38.487 0.013 0.000 0.968 114 N HN 0.673 nan 8.380 nan 0.000 0.547 115 V N 1.085 121.029 119.914 0.049 0.000 2.439 115 V HA 0.191 4.311 4.120 0.001 0.000 0.271 115 V C 0.976 177.089 176.094 0.032 0.000 1.040 115 V CA 0.105 62.438 62.300 0.055 0.000 1.002 115 V CB 0.298 32.188 31.823 0.112 0.000 1.000 115 V HN 0.183 nan 8.190 nan 0.000 0.477 116 I N 5.829 126.397 120.570 -0.004 0.000 2.389 116 I HA 0.448 4.619 4.170 0.001 0.000 0.288 116 I C -0.404 175.753 176.117 0.067 0.000 0.999 116 I CA -0.644 60.682 61.300 0.045 0.000 1.129 116 I CB 1.937 39.999 38.000 0.104 0.000 1.288 116 I HN 0.265 nan 8.210 nan 0.000 0.444 117 V N 6.536 126.532 119.914 0.136 0.000 2.483 117 V HA 0.531 4.651 4.120 0.001 0.000 0.295 117 V C -0.033 176.207 176.094 0.242 0.000 1.035 117 V CA -0.694 61.694 62.300 0.147 0.000 0.896 117 V CB 1.896 33.760 31.823 0.068 0.000 0.986 117 V HN 0.694 nan 8.190 nan 0.000 0.447 118 R N 2.544 123.206 120.500 0.270 0.000 2.513 118 R HA 0.424 4.764 4.340 0.001 0.000 0.301 118 R C -0.677 175.706 176.300 0.138 0.000 0.968 118 R CA -0.562 55.670 56.100 0.220 0.000 0.872 118 R CB 1.612 32.056 30.300 0.240 0.000 1.177 118 R HN 0.822 nan 8.270 nan 0.000 0.444 119 E N 4.966 125.224 120.200 0.097 0.000 2.223 119 E HA 0.105 4.456 4.350 0.001 0.000 0.282 119 E C -0.087 176.545 176.600 0.053 0.000 1.046 119 E CA 0.033 56.474 56.400 0.069 0.000 0.857 119 E CB 1.355 31.088 29.700 0.056 0.000 1.055 119 E HN 0.369 nan 8.360 nan 0.000 0.409 120 M N 1.859 121.488 119.600 0.048 0.000 2.197 120 M HA 0.052 4.533 4.480 0.001 0.000 0.305 120 M C 1.059 177.372 176.300 0.021 0.000 1.162 120 M CA -0.326 54.994 55.300 0.033 0.000 1.099 120 M CB 0.591 33.212 32.600 0.036 0.000 1.430 120 M HN 0.442 nan 8.290 nan 0.000 0.481 121 D N 0.516 120.923 120.400 0.012 0.000 2.219 121 D HA -0.047 4.593 4.640 0.001 0.000 0.205 121 D C 0.020 176.323 176.300 0.005 0.000 0.970 121 D CA 1.129 55.133 54.000 0.006 0.000 0.851 121 D CB 0.112 40.912 40.800 0.000 0.000 0.943 121 D HN 0.557 nan 8.370 nan 0.000 0.488 122 T N 3.231 117.788 114.554 0.006 0.000 2.779 122 T HA 0.214 4.565 4.350 0.001 0.000 0.296 122 T C -2.398 172.304 174.700 0.003 0.000 0.938 122 T CA -1.266 60.834 62.100 0.002 0.000 1.119 122 T CB 1.419 70.287 68.868 0.000 0.000 0.891 122 T HN -0.061 nan 8.240 nan 0.000 0.526 123 P HA 0.223 nan 4.420 nan 0.000 0.263 123 P C 1.071 178.366 177.300 -0.008 0.000 1.195 123 P CA 0.725 63.822 63.100 -0.004 0.000 0.762 123 P CB 0.268 31.962 31.700 -0.011 0.000 0.799 124 G N 1.912 110.712 108.800 -0.001 0.000 2.175 124 G HA2 -0.198 3.763 3.960 0.001 0.000 0.244 124 G HA3 -0.198 3.763 3.960 0.001 0.000 0.244 124 G C 0.175 175.089 174.900 0.023 0.000 0.982 124 G CA -0.000 45.097 45.100 -0.005 0.000 0.641 124 G HN 0.584 nan 8.290 nan 0.000 0.527 125 T N 1.461 116.031 114.554 0.026 0.000 2.795 125 T HA 0.693 5.043 4.350 0.001 0.000 0.282 125 T C 0.008 174.738 174.700 0.049 0.000 0.980 125 T CA -0.188 61.933 62.100 0.035 0.000 1.012 125 T CB 1.795 70.677 68.868 0.023 0.000 0.936 125 T HN 0.406 nan 8.240 nan 0.000 0.457 126 L N 2.284 123.538 121.223 0.052 0.000 2.381 126 L HA 0.566 4.906 4.340 0.001 0.000 0.268 126 L C 0.047 176.965 176.870 0.080 0.000 0.997 126 L CA -0.926 53.948 54.840 0.058 0.000 0.818 126 L CB 2.348 44.420 42.059 0.021 0.000 1.310 126 L HN 0.554 nan 8.230 nan 0.000 0.416 127 E N 1.955 122.240 120.200 0.141 0.000 2.156 127 E HA 0.566 4.916 4.350 0.001 0.000 0.279 127 E C -1.652 175.114 176.600 0.276 0.000 0.965 127 E CA -0.573 55.963 56.400 0.228 0.000 0.789 127 E CB 1.799 31.674 29.700 0.292 0.000 1.098 127 E HN 0.351 nan 8.360 nan 0.000 0.397 128 V N 3.033 123.034 119.914 0.145 0.000 2.531 128 V HA 0.601 4.721 4.120 0.001 0.000 0.301 128 V C -0.305 175.657 176.094 -0.220 0.000 1.034 128 V CA -0.834 61.467 62.300 0.001 0.000 0.865 128 V CB 1.448 33.326 31.823 0.090 0.000 0.995 128 V HN 0.783 nan 8.190 nan 0.000 0.424 129 A N 3.815 126.251 122.820 -0.641 0.000 2.317 129 A HA 0.969 5.289 4.320 0.001 0.000 0.327 129 A C 0.051 177.486 177.584 -0.248 0.000 1.178 129 A CA -0.262 51.410 52.037 -0.609 0.000 0.817 129 A CB 1.288 19.582 19.000 -1.176 0.000 1.189 129 A HN 1.267 nan 8.150 nan 0.000 0.489 130 S N 0.377 116.000 115.700 -0.129 0.000 2.550 130 S HA 0.806 5.276 4.470 0.001 0.000 0.270 130 S C -0.468 174.139 174.600 0.012 0.000 1.145 130 S CA -0.158 58.006 58.200 -0.060 0.000 0.852 130 S CB 1.357 64.478 63.200 -0.132 0.000 1.119 130 S HN 1.979 nan 8.310 nan 0.000 0.465 131 A N 1.582 124.419 122.820 0.027 0.000 2.303 131 A HA 0.878 5.198 4.320 0.001 0.000 0.317 131 A C -0.489 177.164 177.584 0.114 0.000 1.149 131 A CA -0.809 51.244 52.037 0.027 0.000 0.822 131 A CB 0.096 19.086 19.000 -0.017 0.000 1.131 131 A HN 1.567 nan 8.150 nan 0.000 0.493 132 F N 0.696 120.658 119.950 0.021 0.000 2.588 132 F HA 0.736 5.264 4.527 0.001 0.000 0.314 132 F C -1.322 174.512 175.800 0.057 0.000 1.069 132 F CA -1.475 56.548 58.000 0.038 0.000 0.931 132 F CB 1.605 40.639 39.000 0.057 0.000 1.260 132 F HN 0.410 nan 8.300 nan 0.000 0.465 133 L N 5.284 126.638 121.223 0.218 0.000 2.377 133 L HA 0.508 4.849 4.340 0.001 0.000 0.270 133 L C -1.761 175.245 176.870 0.228 0.000 0.991 133 L CA -0.614 54.319 54.840 0.154 0.000 0.851 133 L CB 1.432 43.531 42.059 0.066 0.000 1.218 133 L HN 0.941 nan 8.230 nan 0.000 0.420 134 L N 5.921 127.331 121.223 0.311 0.000 2.264 134 L HA 0.325 4.665 4.340 0.001 0.000 0.287 134 L C -1.189 175.772 176.870 0.152 0.000 1.039 134 L CA -0.604 54.281 54.840 0.075 0.000 0.829 134 L CB 1.043 43.044 42.059 -0.096 0.000 1.211 134 L HN 0.591 nan 8.230 nan 0.000 0.427 135 Y N 6.068 126.340 120.300 -0.048 0.000 2.327 135 Y HA 0.412 4.962 4.550 0.000 0.000 0.336 135 Y C -0.393 175.484 175.900 -0.039 0.000 1.035 135 Y CA -0.312 57.767 58.100 -0.036 0.000 1.165 135 Y CB 0.512 38.943 38.460 -0.048 0.000 1.181 135 Y HN 0.491 nan 8.280 nan 0.000 0.494 136 R N 4.752 124.993 120.500 -0.431 0.000 2.476 136 R HA 0.431 4.771 4.340 0.001 0.000 0.305 136 R C -1.639 174.403 176.300 -0.430 0.000 0.965 136 R CA -0.270 55.676 56.100 -0.257 0.000 0.867 136 R CB 1.436 31.736 30.300 0.000 0.000 1.176 136 R HN 0.855 nan 8.270 nan 0.000 0.447 137 S N 4.182 119.750 115.700 -0.221 0.000 2.536 137 S HA 0.820 5.290 4.470 0.001 0.000 0.287 137 S C -0.690 173.897 174.600 -0.021 0.000 1.101 137 S CA -0.916 57.204 58.200 -0.133 0.000 0.950 137 S CB 2.255 65.448 63.200 -0.013 0.000 1.056 137 S HN 0.802 nan 8.310 nan 0.000 0.481 138 R N 1.893 122.383 120.500 -0.017 0.000 2.739 138 R HA 0.746 5.086 4.340 0.001 0.000 0.271 138 R C -0.349 175.956 176.300 0.008 0.000 1.010 138 R CA -1.020 55.086 56.100 0.010 0.000 0.897 138 R CB 0.173 30.482 30.300 0.015 0.000 1.236 138 R HN 0.660 nan 8.270 nan 0.000 0.466 139 L N -0.943 120.290 121.223 0.016 0.000 6.519 139 L HA -0.432 3.909 4.340 0.001 0.000 0.053 139 L C 1.564 178.440 176.870 0.011 0.000 1.992 139 L CA 1.752 56.600 54.840 0.013 0.000 1.661 139 L CB -1.034 41.030 42.059 0.008 0.000 2.744 139 L HN 0.873 nan 8.230 nan 0.000 1.041 140 E N -0.466 119.737 120.200 0.005 0.000 2.042 140 E HA -0.026 4.324 4.350 0.001 0.000 0.189 140 E C 1.656 178.259 176.600 0.005 0.000 0.974 140 E CA 1.417 57.820 56.400 0.005 0.000 0.806 140 E CB 0.122 29.823 29.700 0.001 0.000 0.769 140 E HN 0.394 nan 8.360 nan 0.000 0.451 141 R N -0.114 120.384 120.500 -0.002 0.000 2.555 141 R HA 0.126 4.467 4.340 0.001 0.000 0.312 141 R C 0.225 176.513 176.300 -0.021 0.000 0.938 141 R CA -0.103 55.993 56.100 -0.006 0.000 1.112 141 R CB 0.664 30.960 30.300 -0.007 0.000 1.535 141 R HN 0.079 nan 8.270 nan 0.000 0.525 142 Q N 2.022 121.805 119.800 -0.029 0.000 2.274 142 Q HA 0.126 4.466 4.340 0.001 0.000 0.280 142 Q C -1.074 174.870 176.000 -0.093 0.000 1.047 142 Q CA 0.554 56.326 55.803 -0.052 0.000 0.907 142 Q CB 0.780 29.494 28.738 -0.041 0.000 1.171 142 Q HN -0.129 nan 8.270 nan 0.000 0.381 143 V N 5.124 124.957 119.914 -0.135 0.000 2.577 143 V HA 0.348 4.468 4.120 0.001 0.000 0.303 143 V C -1.012 174.913 176.094 -0.283 0.000 1.042 143 V CA -0.818 61.333 62.300 -0.248 0.000 0.872 143 V CB 2.155 33.856 31.823 -0.204 0.000 0.998 143 V HN 0.822 nan 8.190 nan 0.000 0.423 144 D N 3.471 123.639 120.400 -0.387 0.000 2.629 144 D HA 0.511 5.151 4.640 0.001 0.000 0.250 144 D C -0.891 175.038 176.300 -0.618 0.000 1.126 144 D CA -0.225 53.487 54.000 -0.480 0.000 0.852 144 D CB 2.855 43.389 40.800 -0.444 0.000 1.335 144 D HN 0.244 nan 8.370 nan 0.000 0.518 145 V N 2.904 122.466 119.914 -0.586 0.000 2.398 145 V HA 0.438 4.558 4.120 0.001 0.000 0.286 145 V C -0.527 175.277 176.094 -0.484 0.000 1.026 145 V CA -0.627 61.441 62.300 -0.388 0.000 0.868 145 V CB 0.680 32.407 31.823 -0.160 0.000 0.982 145 V HN 0.334 nan 8.190 nan 0.000 0.443 146 F N 2.978 122.960 119.950 0.053 0.000 2.482 146 F HA 0.845 5.373 4.527 0.001 0.000 0.331 146 F C 0.409 176.272 175.800 0.105 0.000 1.115 146 F CA -0.515 57.585 58.000 0.167 0.000 0.955 146 F CB 1.969 41.216 39.000 0.413 0.000 1.136 146 F HN 0.571 nan 8.300 nan 0.000 0.452 147 A N 1.662 124.544 122.820 0.103 0.000 2.454 147 A HA 1.001 5.321 4.320 0.001 0.000 0.302 147 A C -0.246 176.993 177.584 -0.574 0.000 1.079 147 A CA -0.131 51.729 52.037 -0.294 0.000 0.731 147 A CB 1.723 20.620 19.000 -0.173 0.000 1.299 147 A HN 1.217 nan 8.150 nan 0.000 0.413 148 G N -0.367 107.786 108.800 -1.079 0.000 2.404 148 G HA2 0.461 4.421 3.960 0.001 0.000 0.253 148 G HA3 0.461 4.421 3.960 0.001 0.000 0.253 148 G C -1.483 173.083 174.900 -0.557 0.000 1.253 148 G CA 0.063 44.744 45.100 -0.699 0.000 0.917 148 G HN 0.956 nan 8.290 nan 0.000 0.480 149 E N -0.264 119.920 120.200 -0.027 0.000 2.293 149 E HA 0.659 5.009 4.350 0.001 0.000 0.270 149 E C -0.740 176.031 176.600 0.284 0.000 0.879 149 E CA -0.781 55.703 56.400 0.140 0.000 0.756 149 E CB 1.726 31.464 29.700 0.064 0.000 1.208 149 E HN 0.472 nan 8.360 nan 0.000 0.428 150 R N 2.907 123.536 120.500 0.214 0.000 2.445 150 R HA 0.498 4.838 4.340 0.001 0.000 0.308 150 R C -0.521 175.793 176.300 0.023 0.000 0.961 150 R CA -0.768 55.387 56.100 0.093 0.000 0.862 150 R CB 1.778 32.089 30.300 0.017 0.000 1.144 150 R HN 0.359 nan 8.270 nan 0.000 0.447 151 R N 1.958 122.483 120.500 0.042 0.000 2.320 151 R HA 0.273 4.613 4.340 0.001 0.000 0.319 151 R C -1.116 175.247 176.300 0.106 0.000 0.969 151 R CA -0.724 55.412 56.100 0.060 0.000 0.857 151 R CB 1.278 31.655 30.300 0.128 0.000 1.160 151 R HN 0.476 nan 8.270 nan 0.000 0.491 152 D N 1.456 121.927 120.400 0.120 0.000 2.228 152 D HA 0.321 4.962 4.640 0.001 0.000 0.247 152 D C -0.532 175.855 176.300 0.144 0.000 0.995 152 D CA -0.575 53.516 54.000 0.152 0.000 0.903 152 D CB 2.481 43.416 40.800 0.225 0.000 1.205 152 D HN 0.036 nan 8.370 nan 0.000 0.459 153 V N 2.351 122.341 119.914 0.126 0.000 2.357 153 V HA 0.374 4.494 4.120 0.001 0.000 0.284 153 V C -0.102 176.029 176.094 0.063 0.000 1.018 153 V CA -0.617 61.741 62.300 0.097 0.000 0.841 153 V CB 0.928 32.806 31.823 0.093 0.000 0.991 153 V HN 0.286 nan 8.190 nan 0.000 0.437 154 L N 5.801 127.036 121.223 0.021 0.000 2.334 154 L HA 0.699 5.039 4.340 0.001 0.000 0.276 154 L C 0.043 176.926 176.870 0.022 0.000 1.014 154 L CA -0.709 54.111 54.840 -0.034 0.000 0.815 154 L CB 1.932 43.857 42.059 -0.223 0.000 1.268 154 L HN 0.498 nan 8.230 nan 0.000 0.428 155 R N 2.455 122.974 120.500 0.031 0.000 2.670 155 R HA 0.553 4.894 4.340 0.001 0.000 0.289 155 R C -0.600 175.697 176.300 -0.004 0.000 0.965 155 R CA -0.980 55.133 56.100 0.023 0.000 0.899 155 R CB 2.569 32.856 30.300 -0.021 0.000 1.173 155 R HN 0.600 nan 8.270 nan 0.000 0.456 156 I N -0.080 120.433 120.570 -0.096 0.000 2.648 156 I HA 0.427 4.597 4.170 0.001 0.000 0.284 156 I C -0.110 175.849 176.117 -0.263 0.000 1.153 156 I CA 0.151 61.243 61.300 -0.347 0.000 1.426 156 I CB 0.844 38.649 38.000 -0.325 0.000 1.381 156 I HN 0.546 nan 8.210 nan 0.000 0.571 157 A N 4.338 126.965 122.820 -0.322 0.000 2.515 157 A HA 0.462 4.782 4.320 0.001 0.000 0.296 157 A C 0.067 177.536 177.584 -0.191 0.000 1.094 157 A CA -0.527 51.388 52.037 -0.204 0.000 0.718 157 A CB 1.290 20.197 19.000 -0.155 0.000 1.307 157 A HN 0.836 nan 8.150 nan 0.000 0.408 158 D N 0.298 120.620 120.400 -0.130 0.000 2.336 158 D HA -0.026 4.615 4.640 0.001 0.000 0.229 158 D C 0.155 176.406 176.300 -0.081 0.000 1.061 158 D CA 0.038 53.976 54.000 -0.104 0.000 0.875 158 D CB -0.693 40.060 40.800 -0.079 0.000 0.904 158 D HN 0.537 nan 8.370 nan 0.000 0.525 159 N N 0.460 119.112 118.700 -0.079 0.000 2.424 159 N HA 0.128 4.869 4.740 0.001 0.000 0.257 159 N C -1.954 173.536 175.510 -0.034 0.000 1.250 159 N CA -1.379 51.645 53.050 -0.043 0.000 0.946 159 N CB 0.163 38.636 38.487 -0.023 0.000 1.175 159 N HN -0.304 nan 8.380 nan 0.000 0.477 160 P HA -0.109 nan 4.420 nan 0.000 0.218 160 P C 0.790 178.107 177.300 0.030 0.000 1.146 160 P CA 1.005 64.109 63.100 0.006 0.000 0.813 160 P CB 0.119 31.830 31.700 0.018 0.000 0.778 161 L N -2.627 118.640 121.223 0.073 0.000 2.418 161 L HA 0.217 4.558 4.340 0.001 0.000 0.218 161 L C 1.902 178.850 176.870 0.131 0.000 1.125 161 L CA 1.402 56.350 54.840 0.180 0.000 0.835 161 L CB -1.013 41.248 42.059 0.338 0.000 0.953 161 L HN 0.119 nan 8.230 nan 0.000 0.454 162 G N -1.439 107.317 108.800 -0.073 0.000 2.225 162 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 162 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 162 G C 0.283 174.724 174.900 -0.766 0.000 0.988 162 G CA 0.095 44.968 45.100 -0.379 0.000 0.625 162 G HN 0.213 nan 8.290 nan 0.000 0.527 163 F N -0.059 119.670 119.950 -0.369 0.000 2.613 163 F HA 0.733 5.260 4.527 0.001 0.000 0.314 163 F C 0.206 175.738 175.800 -0.446 0.000 1.075 163 F CA -0.846 56.772 58.000 -0.637 0.000 0.945 163 F CB 1.903 40.039 39.000 -1.440 0.000 1.310 163 F HN -0.007 nan 8.300 nan 0.000 0.467 164 Q N 1.697 121.419 119.800 -0.130 0.000 2.375 164 Q HA 0.560 4.901 4.340 0.001 0.000 0.271 164 Q C -1.247 174.734 176.000 -0.032 0.000 1.074 164 Q CA -0.927 54.842 55.803 -0.057 0.000 0.808 164 Q CB 3.303 32.001 28.738 -0.068 0.000 1.327 164 Q HN 0.534 nan 8.270 nan 0.000 0.441 165 I N 1.846 122.434 120.570 0.030 0.000 2.322 165 I HA 0.117 4.288 4.170 0.001 0.000 0.292 165 I C 0.863 177.006 176.117 0.043 0.000 1.060 165 I CA 0.097 61.438 61.300 0.068 0.000 1.309 165 I CB 1.063 39.138 38.000 0.125 0.000 1.415 165 I HN 0.767 nan 8.210 nan 0.000 0.492 166 A N 6.639 129.490 122.820 0.053 0.000 1.943 166 A HA 0.188 4.509 4.320 0.001 0.000 0.213 166 A C 0.886 178.532 177.584 0.104 0.000 1.181 166 A CA 0.867 52.938 52.037 0.057 0.000 0.653 166 A CB 0.233 19.258 19.000 0.040 0.000 0.833 166 A HN 0.657 nan 8.150 nan 0.000 0.451 167 K N -1.141 119.333 120.400 0.124 0.000 2.502 167 K HA 0.556 4.877 4.320 0.001 0.000 0.257 167 K C -1.159 175.530 176.600 0.149 0.000 0.938 167 K CA -0.634 55.748 56.287 0.158 0.000 0.819 167 K CB 2.605 35.201 32.500 0.160 0.000 1.333 167 K HN 0.242 nan 8.250 nan 0.000 0.434 168 R N 1.458 122.034 120.500 0.127 0.000 2.515 168 R HA 0.320 4.660 4.340 0.001 0.000 0.291 168 R C -1.556 174.725 176.300 -0.033 0.000 1.046 168 R CA -0.280 55.846 56.100 0.044 0.000 0.914 168 R CB 1.810 32.119 30.300 0.016 0.000 1.191 168 R HN 0.550 nan 8.270 nan 0.000 0.435 169 T N 5.919 120.487 114.554 0.023 0.000 2.779 169 T HA 0.458 4.808 4.350 0.001 0.000 0.280 169 T C -0.380 174.274 174.700 -0.077 0.000 0.987 169 T CA -0.435 61.679 62.100 0.023 0.000 0.966 169 T CB 0.812 69.794 68.868 0.190 0.000 0.933 169 T HN 0.392 nan 8.240 nan 0.000 0.442 170 I N 3.784 124.238 120.570 -0.193 0.000 2.330 170 I HA 0.392 4.562 4.170 0.001 0.000 0.289 170 I C -0.040 176.035 176.117 -0.070 0.000 1.001 170 I CA -0.424 60.795 61.300 -0.135 0.000 1.193 170 I CB 1.026 38.846 38.000 -0.299 0.000 1.345 170 I HN 0.539 nan 8.210 nan 0.000 0.461 171 I N 6.902 127.515 120.570 0.072 0.000 2.337 171 I HA 0.193 4.363 4.170 0.001 0.000 0.291 171 I C -0.449 175.753 176.117 0.142 0.000 1.046 171 I CA -0.440 60.934 61.300 0.124 0.000 1.324 171 I CB 0.870 38.955 38.000 0.141 0.000 1.409 171 I HN 0.388 nan 8.210 nan 0.000 0.494 172 L N 6.975 128.249 121.223 0.086 0.000 2.282 172 L HA 0.355 4.696 4.340 0.001 0.000 0.288 172 L C 0.075 176.962 176.870 0.029 0.000 1.033 172 L CA -0.034 54.849 54.840 0.073 0.000 0.807 172 L CB 0.949 43.006 42.059 -0.003 0.000 1.209 172 L HN 0.407 nan 8.230 nan 0.000 0.423 173 D N 5.404 125.805 120.400 0.003 0.000 2.982 173 D HA 0.123 4.764 4.640 0.001 0.000 0.238 173 D C -0.402 175.891 176.300 -0.013 0.000 1.168 173 D CA 0.552 54.541 54.000 -0.019 0.000 0.947 173 D CB 0.022 40.791 40.800 -0.051 0.000 1.147 173 D HN 0.599 nan 8.370 nan 0.000 0.450 174 Q N -0.887 118.906 119.800 -0.010 0.000 2.377 174 Q HA 0.241 4.581 4.340 0.001 0.000 0.279 174 Q C 0.512 176.498 176.000 -0.024 0.000 1.049 174 Q CA -0.570 55.224 55.803 -0.014 0.000 0.825 174 Q CB 2.138 30.881 28.738 0.008 0.000 1.401 174 Q HN 0.106 nan 8.270 nan 0.000 0.404 175 S N -0.442 115.243 115.700 -0.025 0.000 2.432 175 S HA 0.105 4.575 4.470 0.001 0.000 0.203 175 S C 0.731 175.343 174.600 0.020 0.000 0.987 175 S CA 0.174 58.363 58.200 -0.018 0.000 0.908 175 S CB -0.121 63.057 63.200 -0.037 0.000 0.883 175 S HN 0.520 nan 8.310 nan 0.000 0.577 176 T N 3.553 118.112 114.554 0.007 0.000 2.834 176 T HA 0.421 4.772 4.350 0.001 0.000 0.298 176 T C -0.255 174.448 174.700 0.005 0.000 0.966 176 T CA -0.300 61.809 62.100 0.015 0.000 1.141 176 T CB 0.910 69.779 68.868 0.002 0.000 0.905 176 T HN 0.215 nan 8.240 nan 0.000 0.535 177 V N 6.154 126.072 119.914 0.007 0.000 2.450 177 V HA 0.040 4.160 4.120 0.001 0.000 0.281 177 V C 1.478 177.576 176.094 0.006 0.000 1.019 177 V CA 0.222 62.518 62.300 -0.006 0.000 1.062 177 V CB 0.076 31.874 31.823 -0.042 0.000 0.979 177 V HN 0.845 nan 8.190 nan 0.000 0.477 178 L N 3.991 125.209 121.223 -0.008 0.000 2.418 178 L HA 0.203 4.543 4.340 0.001 0.000 0.218 178 L C 1.448 178.287 176.870 -0.052 0.000 1.125 178 L CA 0.481 55.294 54.840 -0.044 0.000 0.835 178 L CB -0.189 41.819 42.059 -0.084 0.000 0.953 178 L HN 0.749 nan 8.230 nan 0.000 0.454 179 A N 1.104 123.915 122.820 -0.015 0.000 2.287 179 A HA 0.165 4.485 4.320 0.001 0.000 0.273 179 A C 1.226 178.836 177.584 0.044 0.000 1.091 179 A CA -0.320 51.727 52.037 0.017 0.000 0.817 179 A CB 0.258 19.350 19.000 0.154 0.000 1.069 179 A HN 0.368 nan 8.150 nan 0.000 0.492 180 N N 0.173 118.893 118.700 0.034 0.000 2.396 180 N HA -0.074 4.666 4.740 0.001 0.000 0.180 180 N C -0.086 175.446 175.510 0.037 0.000 1.028 180 N CA 1.257 54.323 53.050 0.026 0.000 0.893 180 N CB -0.487 38.008 38.487 0.014 0.000 0.967 180 N HN 0.778 nan 8.380 nan 0.000 0.440 181 N N -1.044 117.696 118.700 0.066 0.000 3.020 181 N HA 0.287 5.027 4.740 0.001 0.000 0.248 181 N C -1.454 174.116 175.510 0.099 0.000 1.480 181 N CA -0.848 52.233 53.050 0.052 0.000 0.874 181 N CB 0.645 39.146 38.487 0.023 0.000 1.433 181 N HN -0.048 nan 8.380 nan 0.000 0.530 182 L N 0.779 122.032 121.223 0.050 0.000 3.030 182 L HA 0.356 4.696 4.340 0.001 0.000 0.252 182 L C 0.616 177.530 176.870 0.074 0.000 1.316 182 L CA -0.348 54.553 54.840 0.102 0.000 0.975 182 L CB 0.386 42.520 42.059 0.126 0.000 1.357 182 L HN 0.790 nan 8.230 nan 0.000 0.534 183 S N -0.789 114.900 115.700 -0.017 0.000 2.803 183 S HA 0.178 4.648 4.470 0.001 0.000 0.228 183 S C 0.404 174.863 174.600 -0.235 0.000 0.953 183 S CA -0.440 57.688 58.200 -0.120 0.000 0.983 183 S CB -0.518 62.634 63.200 -0.081 0.000 0.784 183 S HN 0.228 nan 8.310 nan 0.000 0.498 184 V N -2.557 117.201 119.914 -0.260 0.000 2.914 184 V HA 0.760 4.881 4.120 0.001 0.000 0.314 184 V C -0.685 175.112 176.094 -0.496 0.000 1.084 184 V CA -1.603 60.468 62.300 -0.381 0.000 0.963 184 V CB 0.740 32.351 31.823 -0.352 0.000 1.025 184 V HN 0.203 nan 8.190 nan 0.000 0.432 185 F N 2.226 122.017 119.950 -0.265 0.000 2.375 185 F HA 0.725 5.252 4.527 0.001 0.000 0.333 185 F C 0.138 175.754 175.800 -0.306 0.000 1.104 185 F CA -0.076 57.747 58.000 -0.295 0.000 1.149 185 F CB 1.030 39.629 39.000 -0.670 0.000 1.190 185 F HN 0.433 nan 8.300 nan 0.000 0.533 186 F N 0.000 119.974 119.950 0.040 0.000 2.286 186 F HA 0.000 4.527 4.527 0.001 0.000 0.279 186 F CA 0.000 57.906 58.000 -0.158 0.000 1.383 186 F CB 0.000 38.753 39.000 -0.412 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574