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 1ytq_1_A DATA FIRST_RESID 14 DATA SEQUENCE LNPKIIIFEQ ENFQGHSHEL NGPCPNLKET GVEKAGSVLV QAGPWVGYEQ DATA SEQUENCE ANCKGEQFVF EKGEYPRWDS WTSSRRTDSL SSLRPIKVDS QEHKIILYEN DATA SEQUENCE PNFTGKKMEI IDDDVPSFHA HGYQEKVSSV RVQSGTWVGY QYPGYRGLQY DATA SEQUENCE LLEKGDYKDS SDFGAPHPQV QSVRRIRDMQ W 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.874 176.870 0.007 0.000 1.165 14 L CA 0.000 54.844 54.840 0.007 0.000 0.813 14 L CB 0.000 42.062 42.059 0.006 0.000 0.961 15 N N 4.039 122.751 118.700 0.020 0.000 2.402 15 N HA 0.695 5.449 4.740 0.023 0.000 0.294 15 N C -2.677 172.867 175.510 0.056 0.000 1.203 15 N CA -1.268 51.799 53.050 0.028 0.000 0.838 15 N CB 1.622 40.134 38.487 0.041 0.000 1.306 15 N HN 0.333 nan 8.380 nan 0.000 0.510 16 P HA 0.202 nan 4.420 nan 0.000 0.276 16 P C -1.600 175.920 177.300 0.366 0.000 1.244 16 P CA -0.249 62.951 63.100 0.165 0.000 0.801 16 P CB 0.681 32.328 31.700 -0.089 0.000 1.006 17 K N 1.378 122.057 120.400 0.465 0.000 2.619 17 K HA 0.662 4.996 4.320 0.023 0.000 0.251 17 K C -1.419 175.201 176.600 0.034 0.000 0.987 17 K CA -0.758 55.675 56.287 0.244 0.000 0.844 17 K CB 1.594 34.152 32.500 0.097 0.000 1.237 17 K HN 0.407 nan 8.250 nan 0.000 0.447 18 I N 4.019 124.377 120.570 -0.354 0.000 2.582 18 I HA 0.480 4.663 4.170 0.023 0.000 0.292 18 I C -1.454 174.372 176.117 -0.483 0.000 1.066 18 I CA -1.318 59.587 61.300 -0.658 0.000 1.053 18 I CB 1.521 38.568 38.000 -1.587 0.000 1.241 18 I HN 0.697 nan 8.210 nan 0.000 0.421 19 I N 8.236 128.614 120.570 -0.320 0.000 2.389 19 I HA 0.406 4.590 4.170 0.023 0.000 0.288 19 I C -0.310 175.658 176.117 -0.247 0.000 0.999 19 I CA -0.744 60.374 61.300 -0.304 0.000 1.129 19 I CB 1.591 39.451 38.000 -0.234 0.000 1.288 19 I HN 0.433 nan 8.210 nan 0.000 0.444 20 I N 2.296 122.659 120.570 -0.344 0.000 2.412 20 I HA 0.616 4.800 4.170 0.023 0.000 0.296 20 I C -1.314 174.641 176.117 -0.270 0.000 0.987 20 I CA -0.367 60.818 61.300 -0.192 0.000 1.180 20 I CB 1.390 39.263 38.000 -0.212 0.000 1.340 20 I HN 0.230 nan 8.210 nan 0.000 0.455 21 F N 2.994 122.948 119.950 0.007 0.000 2.538 21 F HA 0.439 4.979 4.527 0.022 0.000 0.325 21 F C 1.338 177.172 175.800 0.056 0.000 1.066 21 F CA -0.605 57.416 58.000 0.036 0.000 0.946 21 F CB 1.717 40.776 39.000 0.099 0.000 1.199 21 F HN 0.616 nan 8.300 nan 0.000 0.473 22 E N 0.436 120.776 120.200 0.234 0.000 2.038 22 E HA -0.155 4.208 4.350 0.023 0.000 0.195 22 E C 0.061 176.762 176.600 0.168 0.000 1.000 22 E CA 1.291 57.798 56.400 0.179 0.000 0.803 22 E CB 0.116 29.916 29.700 0.167 0.000 0.750 22 E HN 0.607 nan 8.360 nan 0.000 0.448 23 Q N 0.292 120.192 119.800 0.167 0.000 2.194 23 Q HA 0.191 4.545 4.340 0.023 0.000 0.245 23 Q C -0.362 175.663 176.000 0.042 0.000 0.993 23 Q CA -0.600 55.262 55.803 0.098 0.000 0.930 23 Q CB 1.088 29.870 28.738 0.073 0.000 1.238 23 Q HN 0.130 nan 8.270 nan 0.000 0.486 24 E N -0.307 119.884 120.200 -0.014 0.000 2.392 24 E HA 0.026 4.390 4.350 0.023 0.000 0.256 24 E C -0.789 175.655 176.600 -0.261 0.000 1.145 24 E CA -0.205 56.118 56.400 -0.128 0.000 0.929 24 E CB 0.106 29.754 29.700 -0.087 0.000 0.998 24 E HN 0.636 nan 8.360 nan 0.000 0.442 25 N N 0.373 118.767 118.700 -0.510 0.000 2.725 25 N HA -0.256 4.498 4.740 0.023 0.000 0.249 25 N C -1.009 174.199 175.510 -0.504 0.000 1.103 25 N CA 0.691 53.395 53.050 -0.578 0.000 0.707 25 N CB -1.604 36.759 38.487 -0.207 0.000 1.043 25 N HN 0.606 nan 8.380 nan 0.000 0.553 26 F N -2.748 116.968 119.950 -0.391 0.000 3.040 26 F HA -0.304 4.236 4.527 0.022 0.000 0.298 26 F C 0.545 176.098 175.800 -0.411 0.000 0.948 26 F CA 0.547 57.956 58.000 -0.986 0.000 1.022 26 F CB -1.479 36.849 39.000 -1.119 0.000 1.023 26 F HN 0.183 nan 8.300 nan 0.000 0.742 27 Q N 0.406 120.207 119.800 0.002 0.000 2.378 27 Q HA 0.814 5.168 4.340 0.023 0.000 0.276 27 Q C 0.893 177.036 176.000 0.239 0.000 1.083 27 Q CA -0.053 55.831 55.803 0.134 0.000 0.856 27 Q CB 1.827 30.601 28.738 0.060 0.000 1.383 27 Q HN 0.567 nan 8.270 nan 0.000 0.458 28 G N 0.444 109.362 108.800 0.197 0.000 2.642 28 G HA2 -0.285 3.688 3.960 0.023 0.000 0.231 28 G HA3 -0.285 3.688 3.960 0.023 0.000 0.231 28 G C -0.606 174.429 174.900 0.226 0.000 1.338 28 G CA 0.231 45.447 45.100 0.193 0.000 0.883 28 G HN 0.856 nan 8.290 nan 0.000 0.570 29 H N 0.752 119.882 119.070 0.100 0.000 2.815 29 H HA 0.561 5.131 4.556 0.023 0.000 0.350 29 H C 0.859 176.182 175.328 -0.008 0.000 1.080 29 H CA 0.880 56.956 56.048 0.048 0.000 1.433 29 H CB 0.602 30.379 29.762 0.026 0.000 1.432 29 H HN 1.167 nan 8.280 nan 0.000 0.592 30 S N 4.536 119.753 115.700 -0.806 0.000 2.568 30 S HA 0.341 4.825 4.470 0.023 0.000 0.293 30 S C -1.159 172.936 174.600 -0.841 0.000 1.089 30 S CA -0.962 56.700 58.200 -0.896 0.000 0.945 30 S CB 1.864 64.405 63.200 -1.099 0.000 1.077 30 S HN 0.863 nan 8.310 nan 0.000 0.485 31 H N 0.649 119.318 119.070 -0.668 0.000 2.877 31 H HA 0.376 4.945 4.556 0.023 0.000 0.347 31 H C -1.399 173.725 175.328 -0.340 0.000 1.042 31 H CA -0.175 55.633 56.048 -0.400 0.000 1.276 31 H CB 1.847 31.468 29.762 -0.234 0.000 1.681 31 H HN 0.933 nan 8.280 nan 0.000 0.521 32 E N 5.863 125.692 120.200 -0.618 0.000 2.200 32 E HA 0.303 4.667 4.350 0.023 0.000 0.283 32 E C -0.844 175.538 176.600 -0.364 0.000 1.015 32 E CA -0.647 55.502 56.400 -0.417 0.000 0.819 32 E CB 0.858 30.372 29.700 -0.310 0.000 1.081 32 E HN 0.477 nan 8.360 nan 0.000 0.397 33 L N 4.767 125.863 121.223 -0.213 0.000 2.307 33 L HA 0.357 4.711 4.340 0.023 0.000 0.284 33 L C 0.430 177.376 176.870 0.128 0.000 1.023 33 L CA -0.651 54.168 54.840 -0.035 0.000 0.810 33 L CB 1.341 43.363 42.059 -0.061 0.000 1.231 33 L HN 0.579 nan 8.230 nan 0.000 0.423 34 N N 2.318 121.139 118.700 0.203 0.000 2.234 34 N HA 0.273 5.027 4.740 0.023 0.000 0.227 34 N C 0.141 175.792 175.510 0.235 0.000 1.151 34 N CA 0.009 53.209 53.050 0.250 0.000 0.865 34 N CB 2.020 40.572 38.487 0.109 0.000 1.066 34 N HN 0.803 nan 8.380 nan 0.000 0.515 35 G N 0.741 109.732 108.800 0.317 0.000 2.606 35 G HA2 0.378 4.352 3.960 0.023 0.000 0.300 35 G HA3 0.378 4.352 3.960 0.023 0.000 0.300 35 G C -3.190 171.852 174.900 0.235 0.000 1.360 35 G CA -0.721 44.472 45.100 0.155 0.000 0.783 35 G HN -0.215 nan 8.290 nan 0.000 0.484 36 P HA 0.383 nan 4.420 nan 0.000 0.271 36 P C -0.773 176.614 177.300 0.144 0.000 1.216 36 P CA -0.118 63.069 63.100 0.146 0.000 0.776 36 P CB 1.512 33.245 31.700 0.055 0.000 0.881 37 C N 6.138 125.532 119.300 0.157 0.000 2.383 37 C HA 0.395 4.869 4.460 0.023 0.000 0.330 37 C C -1.504 173.531 174.990 0.074 0.000 1.168 37 C CA -2.047 57.030 59.018 0.098 0.000 1.374 37 C CB 1.009 28.803 27.740 0.090 0.000 2.014 37 C HN 0.473 nan 8.230 nan 0.000 0.439 38 P HA 0.029 nan 4.420 nan 0.000 0.236 38 P C -0.203 177.106 177.300 0.015 0.000 1.177 38 P CA 0.972 64.081 63.100 0.015 0.000 0.773 38 P CB 0.058 31.754 31.700 -0.007 0.000 0.878 39 N N 0.334 119.043 118.700 0.015 0.000 2.581 39 N HA 0.176 4.930 4.740 0.023 0.000 0.279 39 N C 0.449 175.955 175.510 -0.006 0.000 1.124 39 N CA -0.301 52.753 53.050 0.008 0.000 0.833 39 N CB 1.175 39.660 38.487 -0.002 0.000 1.338 39 N HN -0.208 nan 8.380 nan 0.000 0.533 40 L N 2.565 123.788 121.223 0.000 0.000 2.551 40 L HA -0.010 4.344 4.340 0.023 0.000 0.228 40 L C 2.438 179.279 176.870 -0.048 0.000 1.153 40 L CA 0.594 55.415 54.840 -0.032 0.000 0.851 40 L CB -0.146 41.904 42.059 -0.016 0.000 0.959 40 L HN 0.549 nan 8.230 nan 0.000 0.451 41 K N 0.890 121.274 120.400 -0.026 0.000 2.147 41 K HA -0.183 4.151 4.320 0.023 0.000 0.205 41 K C 1.609 178.177 176.600 -0.055 0.000 1.049 41 K CA 1.227 57.496 56.287 -0.029 0.000 0.936 41 K CB 0.131 32.622 32.500 -0.014 0.000 0.722 41 K HN 0.396 nan 8.250 nan 0.000 0.446 42 E N -0.372 119.788 120.200 -0.067 0.000 2.418 42 E HA -0.096 4.268 4.350 0.023 0.000 0.197 42 E C 1.461 177.967 176.600 -0.157 0.000 1.026 42 E CA 1.322 57.673 56.400 -0.083 0.000 0.862 42 E CB 0.159 29.824 29.700 -0.059 0.000 0.799 42 E HN 0.485 nan 8.360 nan 0.000 0.518 43 T N -3.298 111.111 114.554 -0.242 0.000 3.088 43 T HA 0.170 4.534 4.350 0.023 0.000 0.259 43 T C 1.641 176.206 174.700 -0.225 0.000 1.122 43 T CA 0.543 62.334 62.100 -0.514 0.000 1.095 43 T CB 0.449 68.915 68.868 -0.669 0.000 0.930 43 T HN 0.247 nan 8.240 nan 0.000 0.508 44 G N 0.527 109.268 108.800 -0.099 0.000 2.199 44 G HA2 -0.229 3.744 3.960 0.023 0.000 0.254 44 G HA3 -0.229 3.744 3.960 0.023 0.000 0.254 44 G C 0.175 175.111 174.900 0.060 0.000 0.982 44 G CA -0.022 45.059 45.100 -0.032 0.000 0.632 44 G HN 0.806 nan 8.290 nan 0.000 0.529 45 V N 1.384 121.322 119.914 0.041 0.000 2.235 45 V HA 0.405 4.539 4.120 0.023 0.000 0.266 45 V C 1.205 177.308 176.094 0.015 0.000 1.055 45 V CA 0.455 62.787 62.300 0.053 0.000 0.844 45 V CB 1.035 32.878 31.823 0.034 0.000 1.097 45 V HN 0.478 nan 8.190 nan 0.000 0.453 46 E N 2.955 123.167 120.200 0.020 0.000 2.106 46 E HA -0.095 4.269 4.350 0.023 0.000 0.192 46 E C 1.115 177.740 176.600 0.042 0.000 0.984 46 E CA 0.916 57.327 56.400 0.018 0.000 0.806 46 E CB 0.349 30.057 29.700 0.014 0.000 0.750 46 E HN 0.555 nan 8.360 nan 0.000 0.458 47 K N 0.231 120.666 120.400 0.058 0.000 2.664 47 K HA 0.382 4.715 4.320 0.023 0.000 0.234 47 K C -1.473 175.204 176.600 0.129 0.000 0.980 47 K CA -0.430 55.911 56.287 0.091 0.000 0.996 47 K CB 1.350 33.887 32.500 0.062 0.000 1.190 47 K HN 0.100 nan 8.250 nan 0.000 0.479 48 A N 2.245 125.159 122.820 0.158 0.000 2.511 48 A HA 0.301 4.635 4.320 0.023 0.000 0.242 48 A C 1.062 178.864 177.584 0.363 0.000 1.069 48 A CA 0.496 52.654 52.037 0.202 0.000 0.763 48 A CB 0.569 19.623 19.000 0.091 0.000 1.001 48 A HN 0.953 nan 8.150 nan 0.000 0.498 49 G N 0.559 109.540 108.800 0.302 0.000 2.595 49 G HA2 0.348 4.322 3.960 0.023 0.000 0.213 49 G HA3 0.348 4.322 3.960 0.023 0.000 0.213 49 G C 0.538 175.621 174.900 0.305 0.000 1.141 49 G CA 0.989 46.256 45.100 0.278 0.000 0.806 49 G HN 1.482 nan 8.290 nan 0.000 0.530 50 S N -1.474 114.419 115.700 0.320 0.000 2.570 50 S HA 0.701 5.185 4.470 0.023 0.000 0.270 50 S C -1.573 173.267 174.600 0.400 0.000 1.149 50 S CA -0.727 57.632 58.200 0.266 0.000 0.837 50 S CB 2.606 65.567 63.200 -0.398 0.000 1.124 50 S HN 0.266 nan 8.310 nan 0.000 0.465 51 V N 1.665 121.856 119.914 0.462 0.000 2.686 51 V HA 0.633 4.767 4.120 0.023 0.000 0.306 51 V C -1.373 175.025 176.094 0.506 0.000 1.065 51 V CA -0.584 61.887 62.300 0.285 0.000 0.894 51 V CB 1.568 33.197 31.823 -0.322 0.000 1.004 51 V HN 0.919 nan 8.190 nan 0.000 0.424 52 L N 6.218 127.655 121.223 0.356 0.000 2.319 52 L HA 0.707 5.061 4.340 0.023 0.000 0.281 52 L C -0.607 176.294 176.870 0.051 0.000 1.005 52 L CA -0.063 54.894 54.840 0.195 0.000 0.828 52 L CB 1.731 43.833 42.059 0.072 0.000 1.227 52 L HN 0.460 nan 8.230 nan 0.000 0.415 53 V N 6.250 126.227 119.914 0.105 0.000 2.383 53 V HA 0.328 4.462 4.120 0.023 0.000 0.275 53 V C 0.611 176.754 176.094 0.080 0.000 1.036 53 V CA -0.185 62.154 62.300 0.065 0.000 0.889 53 V CB 1.070 33.019 31.823 0.209 0.000 0.985 53 V HN 0.901 nan 8.190 nan 0.000 0.459 54 Q N 3.253 123.088 119.800 0.059 0.000 2.402 54 Q HA 0.467 4.821 4.340 0.023 0.000 0.231 54 Q C 0.550 176.610 176.000 0.100 0.000 0.888 54 Q CA 0.601 56.440 55.803 0.059 0.000 0.938 54 Q CB 1.262 30.014 28.738 0.024 0.000 1.086 54 Q HN 0.826 nan 8.270 nan 0.000 0.543 55 A N 0.310 123.231 122.820 0.168 0.000 2.497 55 A HA 0.682 5.016 4.320 0.023 0.000 0.280 55 A C -0.457 177.318 177.584 0.319 0.000 1.065 55 A CA -0.194 51.955 52.037 0.188 0.000 0.781 55 A CB 1.141 20.221 19.000 0.134 0.000 1.289 55 A HN 0.200 nan 8.150 nan 0.000 0.415 56 G N 1.519 110.476 108.800 0.261 0.000 3.195 56 G HA2 0.856 4.829 3.960 0.023 0.000 0.217 56 G HA3 0.856 4.829 3.960 0.023 0.000 0.217 56 G C -2.753 172.197 174.900 0.084 0.000 1.166 56 G CA -0.797 44.466 45.100 0.271 0.000 0.812 56 G HN 0.632 nan 8.290 nan 0.000 0.617 57 P HA 0.475 nan 4.420 nan 0.000 0.276 57 P C -1.582 175.792 177.300 0.123 0.000 1.252 57 P CA -0.361 62.852 63.100 0.189 0.000 0.802 57 P CB 1.407 33.188 31.700 0.135 0.000 1.035 58 W N -0.376 120.989 121.300 0.109 0.000 2.736 58 W HA 0.547 5.220 4.660 0.022 0.000 0.355 58 W C -0.767 175.828 176.519 0.127 0.000 1.102 58 W CA -0.583 56.823 57.345 0.102 0.000 1.164 58 W CB 1.472 30.973 29.460 0.069 0.000 1.422 58 W HN 0.062 nan 8.180 nan 0.000 0.572 59 V N 2.462 122.568 119.914 0.320 0.000 2.443 59 V HA 0.833 4.966 4.120 0.023 0.000 0.293 59 V C -0.136 176.010 176.094 0.087 0.000 1.021 59 V CA -0.444 61.923 62.300 0.111 0.000 0.848 59 V CB 0.654 32.427 31.823 -0.084 0.000 0.998 59 V HN 0.613 nan 8.190 nan 0.000 0.424 60 G N 5.193 114.090 108.800 0.161 0.000 2.437 60 G HA2 0.637 4.611 3.960 0.023 0.000 0.319 60 G HA3 0.637 4.611 3.960 0.023 0.000 0.319 60 G C -1.684 173.091 174.900 -0.208 0.000 1.158 60 G CA -0.396 44.845 45.100 0.234 0.000 0.899 60 G HN 0.663 nan 8.290 nan 0.000 0.502 61 Y N -1.111 119.277 120.300 0.146 0.000 2.545 61 Y HA 0.337 4.901 4.550 0.024 0.000 0.348 61 Y C 1.337 177.347 175.900 0.183 0.000 1.002 61 Y CA -0.922 57.150 58.100 -0.048 0.000 1.039 61 Y CB 2.323 40.767 38.460 -0.026 0.000 1.271 61 Y HN 0.692 nan 8.280 nan 0.000 0.467 62 E N 0.914 121.268 120.200 0.256 0.000 2.058 62 E HA -0.163 4.201 4.350 0.023 0.000 0.194 62 E C -0.406 176.347 176.600 0.255 0.000 0.997 62 E CA 1.383 58.003 56.400 0.367 0.000 0.801 62 E CB 0.282 30.138 29.700 0.260 0.000 0.746 62 E HN 0.756 nan 8.360 nan 0.000 0.450 63 Q N -0.546 119.364 119.800 0.184 0.000 2.306 63 Q HA 0.585 4.938 4.340 0.023 0.000 0.269 63 Q C -0.758 175.291 176.000 0.082 0.000 1.053 63 Q CA -0.695 55.175 55.803 0.112 0.000 0.879 63 Q CB 1.786 30.565 28.738 0.068 0.000 1.344 63 Q HN 0.225 nan 8.270 nan 0.000 0.464 64 A N 1.342 124.189 122.820 0.044 0.000 2.406 64 A HA 0.145 4.479 4.320 0.023 0.000 0.243 64 A C 0.048 177.611 177.584 -0.034 0.000 1.082 64 A CA -0.152 51.895 52.037 0.016 0.000 0.786 64 A CB -0.049 18.957 19.000 0.011 0.000 1.029 64 A HN 0.913 nan 8.150 nan 0.000 0.495 65 N N -1.393 117.274 118.700 -0.055 0.000 2.747 65 N HA -0.190 4.564 4.740 0.023 0.000 0.249 65 N C 0.065 175.440 175.510 -0.224 0.000 1.107 65 N CA 1.096 54.084 53.050 -0.103 0.000 0.707 65 N CB -2.313 36.129 38.487 -0.074 0.000 1.054 65 N HN 1.242 nan 8.380 nan 0.000 0.555 66 C N -1.385 117.700 119.300 -0.358 0.000 4.209 66 C HA -0.193 4.281 4.460 0.023 0.000 0.305 66 C C 0.556 175.073 174.990 -0.789 0.000 1.339 66 C CA 0.632 59.043 59.018 -1.012 0.000 2.062 66 C CB -1.550 25.593 27.740 -0.995 0.000 1.307 66 C HN 0.293 nan 8.230 nan 0.000 0.706 67 K N 0.030 120.242 120.400 -0.313 0.000 2.400 67 K HA 0.807 5.140 4.320 0.023 0.000 0.246 67 K C 0.633 177.273 176.600 0.066 0.000 0.995 67 K CA 0.571 56.803 56.287 -0.091 0.000 0.840 67 K CB 1.671 34.137 32.500 -0.057 0.000 1.293 67 K HN 1.211 nan 8.250 nan 0.000 0.445 68 G N 0.899 109.741 108.800 0.069 0.000 2.527 68 G HA2 -0.249 3.724 3.960 0.023 0.000 0.227 68 G HA3 -0.249 3.724 3.960 0.023 0.000 0.227 68 G C -0.622 174.306 174.900 0.047 0.000 1.291 68 G CA -0.184 44.959 45.100 0.072 0.000 0.904 68 G HN 0.649 nan 8.290 nan 0.000 0.577 69 E N 0.423 120.618 120.200 -0.008 0.000 2.383 69 E HA 0.424 4.788 4.350 0.023 0.000 0.264 69 E C 0.225 176.463 176.600 -0.604 0.000 1.050 69 E CA 0.136 56.443 56.400 -0.156 0.000 0.896 69 E CB 0.232 29.935 29.700 0.006 0.000 0.982 69 E HN 0.455 nan 8.360 nan 0.000 0.424 70 Q N 2.599 122.020 119.800 -0.631 0.000 2.312 70 Q HA 0.421 4.775 4.340 0.023 0.000 0.263 70 Q C -1.387 174.118 176.000 -0.824 0.000 0.995 70 Q CA -0.645 54.652 55.803 -0.843 0.000 0.853 70 Q CB 1.492 29.963 28.738 -0.445 0.000 1.300 70 Q HN 0.359 nan 8.270 nan 0.000 0.448 71 F N 0.211 120.020 119.950 -0.235 0.000 2.536 71 F HA 0.402 4.942 4.527 0.022 0.000 0.322 71 F C -0.450 175.080 175.800 -0.451 0.000 1.144 71 F CA -1.219 56.596 58.000 -0.308 0.000 0.924 71 F CB 0.938 39.745 39.000 -0.323 0.000 1.181 71 F HN 0.136 nan 8.300 nan 0.000 0.438 72 V N 4.126 123.900 119.914 -0.233 0.000 2.406 72 V HA 0.281 4.415 4.120 0.023 0.000 0.272 72 V C -0.449 175.473 176.094 -0.286 0.000 1.043 72 V CA -0.456 61.752 62.300 -0.152 0.000 0.915 72 V CB 0.351 32.148 31.823 -0.042 0.000 0.988 72 V HN 0.508 nan 8.190 nan 0.000 0.466 73 F N 3.427 123.378 119.950 0.002 0.000 2.427 73 F HA 0.545 5.086 4.527 0.023 0.000 0.346 73 F C 0.642 176.551 175.800 0.181 0.000 1.120 73 F CA -0.401 57.562 58.000 -0.062 0.000 1.033 73 F CB 1.316 40.186 39.000 -0.217 0.000 1.126 73 F HN 0.469 nan 8.300 nan 0.000 0.462 74 E N 1.123 121.607 120.200 0.474 0.000 2.299 74 E HA 0.279 4.643 4.350 0.023 0.000 0.260 74 E C -0.896 175.928 176.600 0.374 0.000 0.944 74 E CA -1.413 55.205 56.400 0.363 0.000 0.815 74 E CB 1.540 31.395 29.700 0.257 0.000 1.252 74 E HN 0.367 nan 8.360 nan 0.000 0.418 75 K N 0.879 121.426 120.400 0.245 0.000 2.437 75 K HA 0.200 4.534 4.320 0.023 0.000 0.277 75 K C -0.151 176.534 176.600 0.141 0.000 1.073 75 K CA 0.802 57.200 56.287 0.183 0.000 1.105 75 K CB -0.291 32.283 32.500 0.123 0.000 0.881 75 K HN 0.677 nan 8.250 nan 0.000 0.475 76 G N 3.238 112.116 108.800 0.131 0.000 2.339 76 G HA2 -0.029 3.945 3.960 0.023 0.000 0.275 76 G HA3 -0.029 3.945 3.960 0.023 0.000 0.275 76 G C -1.678 173.256 174.900 0.056 0.000 1.323 76 G CA -0.899 44.223 45.100 0.037 0.000 0.927 76 G HN 0.536 nan 8.290 nan 0.000 0.486 77 E N -0.213 119.963 120.200 -0.040 0.000 2.176 77 E HA 0.523 4.887 4.350 0.023 0.000 0.267 77 E C -1.651 174.994 176.600 0.074 0.000 0.893 77 E CA -0.467 56.010 56.400 0.127 0.000 0.761 77 E CB 1.973 31.741 29.700 0.113 0.000 1.133 77 E HN 0.382 nan 8.360 nan 0.000 0.409 78 Y N 3.396 123.967 120.300 0.453 0.000 2.712 78 Y HA 0.214 4.777 4.550 0.022 0.000 0.328 78 Y C -1.669 174.370 175.900 0.232 0.000 0.995 78 Y CA -2.196 56.136 58.100 0.386 0.000 1.283 78 Y CB 1.139 39.955 38.460 0.592 0.000 1.092 78 Y HN 0.487 nan 8.280 nan 0.000 0.519 79 P HA 0.050 nan 4.420 nan 0.000 0.245 79 P C -0.090 177.043 177.300 -0.278 0.000 1.206 79 P CA 0.740 63.591 63.100 -0.415 0.000 0.781 79 P CB 0.914 32.442 31.700 -0.287 0.000 0.994 80 R N -1.166 119.252 120.500 -0.137 0.000 2.855 80 R HA 0.250 4.603 4.340 0.023 0.000 0.266 80 R C 1.213 177.232 176.300 -0.468 0.000 1.034 80 R CA -0.814 55.142 56.100 -0.240 0.000 0.944 80 R CB 0.567 30.651 30.300 -0.360 0.000 1.219 80 R HN 0.016 nan 8.270 nan 0.000 0.474 81 W N 1.400 122.337 121.300 -0.605 0.000 2.388 81 W HA -0.122 4.552 4.660 0.024 0.000 0.294 81 W C 0.546 176.281 176.519 -1.307 0.000 1.212 81 W CA 1.788 58.403 57.345 -1.217 0.000 1.271 81 W CB -0.396 28.723 29.460 -0.568 0.000 1.126 81 W HN 0.615 nan 8.180 nan 0.000 0.535 82 D N 1.565 120.885 120.400 -1.799 0.000 2.355 82 D HA -0.136 4.517 4.640 0.023 0.000 0.218 82 D C 1.897 177.710 176.300 -0.812 0.000 1.004 82 D CA 1.300 54.352 54.000 -1.580 0.000 0.880 82 D CB -0.651 39.045 40.800 -1.839 0.000 0.911 82 D HN 0.282 nan 8.370 nan 0.000 0.528 83 S N -0.166 115.161 115.700 -0.622 0.000 2.453 83 S HA -0.078 4.405 4.470 0.023 0.000 0.231 83 S C 1.554 176.198 174.600 0.074 0.000 1.005 83 S CA 0.416 58.503 58.200 -0.189 0.000 0.949 83 S CB -1.003 62.199 63.200 0.003 0.000 0.774 83 S HN 0.627 nan 8.310 nan 0.000 0.510 84 W N 0.954 122.240 121.300 -0.024 0.000 3.008 84 W HA 0.585 5.258 4.660 0.022 0.000 0.355 84 W C 0.222 176.605 176.519 -0.226 0.000 1.095 84 W CA -0.191 57.051 57.345 -0.171 0.000 1.738 84 W CB -0.378 28.807 29.460 -0.459 0.000 1.091 84 W HN 0.141 nan 8.180 nan 0.000 0.574 85 T N -0.137 114.285 114.554 -0.221 0.000 2.912 85 T HA 0.449 4.813 4.350 0.023 0.000 0.299 85 T C 0.043 174.715 174.700 -0.047 0.000 1.052 85 T CA -0.257 61.824 62.100 -0.031 0.000 0.996 85 T CB 1.948 70.760 68.868 -0.092 0.000 1.070 85 T HN -0.125 nan 8.240 nan 0.000 0.465 86 S N 2.028 117.761 115.700 0.055 0.000 2.524 86 S HA 0.303 4.787 4.470 0.023 0.000 0.222 86 S C 0.474 175.104 174.600 0.050 0.000 1.040 86 S CA -0.184 58.028 58.200 0.019 0.000 0.915 86 S CB 0.433 63.648 63.200 0.026 0.000 0.831 86 S HN 0.639 nan 8.310 nan 0.000 0.492 87 S N 2.145 117.907 115.700 0.103 0.000 2.667 87 S HA 0.373 4.856 4.470 0.023 0.000 0.304 87 S C -0.488 174.202 174.600 0.150 0.000 1.135 87 S CA -0.651 57.613 58.200 0.107 0.000 1.125 87 S CB 0.366 63.622 63.200 0.093 0.000 0.996 87 S HN 0.267 nan 8.310 nan 0.000 0.474 88 R N 4.751 125.347 120.500 0.160 0.000 2.608 88 R HA 0.275 4.629 4.340 0.023 0.000 0.277 88 R C 0.958 177.321 176.300 0.104 0.000 1.341 88 R CA -0.201 56.010 56.100 0.185 0.000 1.199 88 R CB -0.044 30.437 30.300 0.301 0.000 1.156 88 R HN 0.696 nan 8.270 nan 0.000 0.558 89 R N 0.214 120.773 120.500 0.099 0.000 2.090 89 R HA -0.050 4.303 4.340 0.023 0.000 0.228 89 R C 0.805 177.125 176.300 0.033 0.000 1.110 89 R CA 1.737 57.875 56.100 0.063 0.000 0.973 89 R CB 0.193 30.538 30.300 0.074 0.000 0.869 89 R HN 0.586 nan 8.270 nan 0.000 0.440 90 T N -2.061 112.525 114.554 0.053 0.000 2.864 90 T HA 0.144 4.508 4.350 0.023 0.000 0.299 90 T C -0.775 173.878 174.700 -0.078 0.000 1.166 90 T CA -0.975 61.119 62.100 -0.010 0.000 1.007 90 T CB 2.167 71.076 68.868 0.068 0.000 1.219 90 T HN 0.088 nan 8.240 nan 0.000 0.506 91 D N 0.104 120.360 120.400 -0.240 0.000 2.559 91 D HA 0.229 4.882 4.640 0.023 0.000 0.234 91 D C -0.123 176.169 176.300 -0.012 0.000 1.226 91 D CA -0.421 53.385 54.000 -0.324 0.000 0.830 91 D CB -0.100 40.107 40.800 -0.988 0.000 1.028 91 D HN 0.340 nan 8.370 nan 0.000 0.492 92 S N 0.446 116.211 115.700 0.108 0.000 2.537 92 S HA 0.469 4.953 4.470 0.023 0.000 0.275 92 S C -0.423 174.381 174.600 0.340 0.000 1.272 92 S CA -0.650 57.660 58.200 0.184 0.000 1.050 92 S CB 1.307 64.602 63.200 0.157 0.000 0.961 92 S HN 0.335 nan 8.310 nan 0.000 0.496 93 L N 3.160 124.559 121.223 0.294 0.000 2.471 93 L HA 0.487 4.841 4.340 0.023 0.000 0.263 93 L C 0.163 177.147 176.870 0.190 0.000 0.985 93 L CA 0.373 55.398 54.840 0.309 0.000 0.868 93 L CB 1.286 43.463 42.059 0.197 0.000 1.203 93 L HN 0.616 nan 8.230 nan 0.000 0.429 94 S N 0.601 116.425 115.700 0.208 0.000 2.520 94 S HA 0.306 4.789 4.470 0.023 0.000 0.219 94 S C 0.136 174.806 174.600 0.117 0.000 1.028 94 S CA 0.358 58.637 58.200 0.132 0.000 0.921 94 S CB 0.336 63.608 63.200 0.119 0.000 0.844 94 S HN 0.728 nan 8.310 nan 0.000 0.495 95 S N 0.458 116.265 115.700 0.178 0.000 2.556 95 S HA 0.805 5.289 4.470 0.023 0.000 0.271 95 S C -1.298 173.468 174.600 0.277 0.000 1.135 95 S CA -0.838 57.468 58.200 0.176 0.000 0.858 95 S CB 1.715 64.987 63.200 0.120 0.000 1.114 95 S HN 0.155 nan 8.310 nan 0.000 0.468 96 L N 1.385 122.759 121.223 0.251 0.000 2.434 96 L HA 0.799 5.152 4.340 0.023 0.000 0.260 96 L C -0.726 176.400 176.870 0.427 0.000 0.983 96 L CA -0.758 54.284 54.840 0.337 0.000 0.820 96 L CB 2.456 44.616 42.059 0.168 0.000 1.361 96 L HN 1.034 nan 8.230 nan 0.000 0.410 97 R N 1.251 122.045 120.500 0.490 0.000 2.643 97 R HA 0.636 4.990 4.340 0.023 0.000 0.269 97 R C -3.161 173.058 176.300 -0.135 0.000 1.037 97 R CA -1.895 54.334 56.100 0.214 0.000 0.894 97 R CB 1.721 32.102 30.300 0.137 0.000 1.238 97 R HN 0.106 nan 8.270 nan 0.000 0.459 98 P HA 0.199 nan 4.420 nan 0.000 0.276 98 P C -0.439 176.624 177.300 -0.395 0.000 1.230 98 P CA -0.271 62.239 63.100 -0.983 0.000 0.776 98 P CB 0.593 31.674 31.700 -1.031 0.000 0.888 99 I N 3.359 123.760 120.570 -0.281 0.000 2.396 99 I HA 0.105 4.289 4.170 0.023 0.000 0.289 99 I C 0.994 177.036 176.117 -0.125 0.000 1.056 99 I CA -0.232 60.992 61.300 -0.126 0.000 1.365 99 I CB 0.232 38.200 38.000 -0.053 0.000 1.407 99 I HN 0.092 nan 8.210 nan 0.000 0.509 100 K N 6.244 126.587 120.400 -0.094 0.000 2.110 100 K HA 0.229 4.563 4.320 0.023 0.000 0.260 100 K C -0.609 175.960 176.600 -0.052 0.000 1.126 100 K CA -0.293 55.948 56.287 -0.077 0.000 1.005 100 K CB 0.259 32.720 32.500 -0.065 0.000 1.336 100 K HN 0.381 nan 8.250 nan 0.000 0.369 101 V N 2.580 122.465 119.914 -0.049 0.000 2.521 101 V HA -0.064 4.069 4.120 0.023 0.000 0.286 101 V C 0.394 176.470 176.094 -0.030 0.000 1.034 101 V CA -0.079 62.203 62.300 -0.031 0.000 1.045 101 V CB 0.705 32.514 31.823 -0.023 0.000 0.974 101 V HN 0.579 nan 8.190 nan 0.000 0.480 102 D N 3.845 124.230 120.400 -0.025 0.000 2.479 102 D HA 0.224 4.878 4.640 0.023 0.000 0.218 102 D C -0.108 176.176 176.300 -0.026 0.000 1.131 102 D CA 0.206 54.190 54.000 -0.027 0.000 0.916 102 D CB 0.784 41.569 40.800 -0.025 0.000 1.022 102 D HN 0.470 nan 8.370 nan 0.000 0.515 103 S N 4.072 119.754 115.700 -0.030 0.000 2.399 103 S HA 0.187 4.670 4.470 0.023 0.000 0.215 103 S C -0.530 174.042 174.600 -0.047 0.000 1.456 103 S CA -0.882 57.300 58.200 -0.030 0.000 1.199 103 S CB 0.129 63.318 63.200 -0.018 0.000 1.063 103 S HN 0.326 nan 8.310 nan 0.000 0.476 104 Q N 2.942 122.702 119.800 -0.068 0.000 2.352 104 Q HA 0.290 4.644 4.340 0.023 0.000 0.260 104 Q C 0.193 176.105 176.000 -0.147 0.000 0.976 104 Q CA 0.233 55.964 55.803 -0.119 0.000 0.881 104 Q CB 0.920 29.566 28.738 -0.153 0.000 1.235 104 Q HN 0.865 nan 8.270 nan 0.000 0.419 105 E N 0.463 120.554 120.200 -0.182 0.000 2.356 105 E HA 0.441 4.804 4.350 0.023 0.000 0.275 105 E C -1.297 175.181 176.600 -0.205 0.000 0.904 105 E CA -0.872 55.438 56.400 -0.151 0.000 0.757 105 E CB 0.897 30.583 29.700 -0.024 0.000 1.232 105 E HN 0.480 nan 8.360 nan 0.000 0.442 106 H N 1.325 120.459 119.070 0.107 0.000 2.705 106 H HA 0.342 4.906 4.556 0.014 0.000 0.291 106 H C -0.650 174.920 175.328 0.403 0.000 1.085 106 H CA -0.542 55.637 56.048 0.218 0.000 1.357 106 H CB 1.042 30.862 29.762 0.095 0.000 1.419 106 H HN 0.298 nan 8.280 nan 0.000 0.462 107 K N 3.805 124.428 120.400 0.372 0.000 2.292 107 K HA 0.528 4.862 4.320 0.023 0.000 0.257 107 K C -1.277 175.310 176.600 -0.022 0.000 0.940 107 K CA -0.833 55.540 56.287 0.144 0.000 0.811 107 K CB 1.618 34.135 32.500 0.030 0.000 1.120 107 K HN 0.595 nan 8.250 nan 0.000 0.428 108 I N 5.695 126.026 120.570 -0.398 0.000 2.533 108 I HA 0.430 4.614 4.170 0.023 0.000 0.290 108 I C -1.495 174.345 176.117 -0.463 0.000 1.056 108 I CA -0.935 60.010 61.300 -0.591 0.000 1.057 108 I CB 1.301 38.498 38.000 -1.340 0.000 1.240 108 I HN 0.610 nan 8.210 nan 0.000 0.423 109 I N 7.957 128.334 120.570 -0.322 0.000 2.382 109 I HA 0.356 4.540 4.170 0.023 0.000 0.286 109 I C -1.174 174.740 176.117 -0.339 0.000 1.002 109 I CA -0.653 60.426 61.300 -0.368 0.000 1.135 109 I CB 1.608 39.428 38.000 -0.301 0.000 1.288 109 I HN 0.356 nan 8.210 nan 0.000 0.448 110 L N 7.021 127.971 121.223 -0.455 0.000 2.307 110 L HA 0.507 4.860 4.340 0.023 0.000 0.284 110 L C -0.834 175.848 176.870 -0.314 0.000 1.023 110 L CA -0.338 54.355 54.840 -0.244 0.000 0.810 110 L CB 0.847 42.779 42.059 -0.212 0.000 1.231 110 L HN 0.332 nan 8.230 nan 0.000 0.423 111 Y N -0.001 120.382 120.300 0.139 0.000 2.509 111 Y HA 0.271 4.836 4.550 0.025 0.000 0.341 111 Y C 1.177 177.243 175.900 0.277 0.000 1.038 111 Y CA -0.669 57.559 58.100 0.213 0.000 1.089 111 Y CB 1.701 40.303 38.460 0.238 0.000 1.241 111 Y HN 0.694 nan 8.280 nan 0.000 0.468 112 E N 0.992 121.451 120.200 0.432 0.000 2.028 112 E HA -0.126 4.238 4.350 0.023 0.000 0.191 112 E C -0.286 176.449 176.600 0.224 0.000 0.988 112 E CA 1.001 57.584 56.400 0.304 0.000 0.799 112 E CB 0.163 29.971 29.700 0.179 0.000 0.755 112 E HN 0.604 nan 8.360 nan 0.000 0.447 113 N N 0.470 119.288 118.700 0.197 0.000 2.432 113 N HA 0.326 5.080 4.740 0.023 0.000 0.292 113 N C -2.634 172.915 175.510 0.065 0.000 1.193 113 N CA -1.838 51.276 53.050 0.107 0.000 0.878 113 N CB 1.198 39.725 38.487 0.068 0.000 1.252 113 N HN -0.065 nan 8.380 nan 0.000 0.520 114 P HA 0.105 nan 4.420 nan 0.000 0.271 114 P C 0.154 177.318 177.300 -0.226 0.000 1.233 114 P CA 0.198 63.235 63.100 -0.106 0.000 0.789 114 P CB 0.303 31.942 31.700 -0.102 0.000 0.951 115 N N 0.678 119.097 118.700 -0.467 0.000 2.747 115 N HA -0.213 4.540 4.740 0.023 0.000 0.249 115 N C -0.888 174.222 175.510 -0.667 0.000 1.107 115 N CA 0.573 53.215 53.050 -0.680 0.000 0.707 115 N CB -1.988 36.302 38.487 -0.329 0.000 1.054 115 N HN 0.351 nan 8.380 nan 0.000 0.555 116 F N -2.672 117.050 119.950 -0.380 0.000 2.985 116 F HA -0.251 4.291 4.527 0.025 0.000 0.303 116 F C 0.933 176.386 175.800 -0.578 0.000 0.976 116 F CA 1.027 58.416 58.000 -1.019 0.000 1.013 116 F CB -2.728 35.679 39.000 -0.990 0.000 1.060 116 F HN 0.341 nan 8.300 nan 0.000 0.780 117 T N -2.193 112.316 114.554 -0.076 0.000 2.887 117 T HA 0.913 5.277 4.350 0.023 0.000 0.292 117 T C 0.563 175.385 174.700 0.202 0.000 1.087 117 T CA -0.151 61.997 62.100 0.080 0.000 1.009 117 T CB 2.332 71.212 68.868 0.020 0.000 1.203 117 T HN 1.874 nan 8.240 nan 0.000 0.518 118 G N 0.783 109.682 108.800 0.165 0.000 2.584 118 G HA2 -0.145 3.829 3.960 0.023 0.000 0.229 118 G HA3 -0.145 3.829 3.960 0.023 0.000 0.229 118 G C -0.411 174.605 174.900 0.192 0.000 1.320 118 G CA -0.125 45.067 45.100 0.154 0.000 0.891 118 G HN 0.976 nan 8.290 nan 0.000 0.573 119 K N 0.838 121.330 120.400 0.152 0.000 2.355 119 K HA 0.434 4.768 4.320 0.023 0.000 0.270 119 K C 0.672 177.415 176.600 0.239 0.000 1.003 119 K CA 0.681 57.057 56.287 0.148 0.000 0.957 119 K CB 0.150 32.682 32.500 0.054 0.000 0.939 119 K HN 0.804 nan 8.250 nan 0.000 0.482 120 K N 2.896 123.377 120.400 0.136 0.000 2.444 120 K HA 0.506 4.840 4.320 0.023 0.000 0.252 120 K C -1.180 175.330 176.600 -0.149 0.000 0.993 120 K CA -1.058 55.162 56.287 -0.112 0.000 0.847 120 K CB 1.743 33.984 32.500 -0.432 0.000 1.340 120 K HN 0.510 nan 8.250 nan 0.000 0.446 121 M N 1.749 121.088 119.600 -0.436 0.000 2.183 121 M HA 0.248 4.741 4.480 0.023 0.000 0.277 121 M C -1.728 174.270 176.300 -0.503 0.000 0.995 121 M CA -0.304 54.709 55.300 -0.478 0.000 0.969 121 M CB 2.215 34.357 32.600 -0.763 0.000 1.659 121 M HN 0.722 nan 8.290 nan 0.000 0.462 122 E N 5.452 125.426 120.200 -0.378 0.000 2.167 122 E HA 0.421 4.785 4.350 0.023 0.000 0.284 122 E C -1.050 175.348 176.600 -0.337 0.000 1.016 122 E CA -0.262 55.938 56.400 -0.333 0.000 0.817 122 E CB 1.641 31.207 29.700 -0.223 0.000 1.080 122 E HN 0.620 nan 8.360 nan 0.000 0.397 123 I N 4.639 124.986 120.570 -0.371 0.000 2.354 123 I HA 0.323 4.507 4.170 0.023 0.000 0.292 123 I C -0.244 175.781 176.117 -0.155 0.000 0.989 123 I CA -0.577 60.538 61.300 -0.308 0.000 1.188 123 I CB 1.025 38.785 38.000 -0.400 0.000 1.342 123 I HN 0.362 nan 8.210 nan 0.000 0.457 124 I N 6.441 127.007 120.570 -0.007 0.000 2.382 124 I HA 0.268 4.451 4.170 0.023 0.000 0.286 124 I C 0.111 176.367 176.117 0.232 0.000 1.002 124 I CA -0.134 61.242 61.300 0.126 0.000 1.135 124 I CB 1.252 39.283 38.000 0.053 0.000 1.288 124 I HN 0.672 nan 8.210 nan 0.000 0.448 125 D N 2.223 122.870 120.400 0.410 0.000 3.737 125 D HA -0.197 4.456 4.640 0.023 0.000 0.202 125 D C 0.233 176.648 176.300 0.192 0.000 1.425 125 D CA 1.776 55.940 54.000 0.273 0.000 2.310 125 D CB -0.608 40.303 40.800 0.186 0.000 1.268 125 D HN 0.488 nan 8.370 nan 0.000 0.410 126 D N 2.391 122.914 120.400 0.204 0.000 2.344 126 D HA 0.274 4.928 4.640 0.023 0.000 0.244 126 D C 0.167 176.614 176.300 0.246 0.000 1.134 126 D CA 0.031 54.129 54.000 0.163 0.000 0.930 126 D CB 0.404 41.282 40.800 0.131 0.000 1.175 126 D HN 0.052 nan 8.370 nan 0.000 0.437 127 D N -0.290 120.231 120.400 0.202 0.000 2.339 127 D HA 0.238 4.892 4.640 0.023 0.000 0.245 127 D C -0.368 176.122 176.300 0.316 0.000 1.115 127 D CA -0.088 54.078 54.000 0.277 0.000 0.917 127 D CB 1.164 42.100 40.800 0.228 0.000 1.192 127 D HN -0.112 nan 8.370 nan 0.000 0.428 128 V N 4.072 124.228 119.914 0.403 0.000 2.385 128 V HA 0.166 4.300 4.120 0.023 0.000 0.277 128 V C -1.661 174.660 176.094 0.379 0.000 1.012 128 V CA -1.074 61.454 62.300 0.380 0.000 0.832 128 V CB 1.873 33.887 31.823 0.319 0.000 1.028 128 V HN 0.450 nan 8.190 nan 0.000 0.436 129 P HA 0.033 nan 4.420 nan 0.000 0.236 129 P C 0.447 177.691 177.300 -0.094 0.000 1.177 129 P CA 0.662 63.623 63.100 -0.232 0.000 0.773 129 P CB 0.779 32.307 31.700 -0.286 0.000 0.878 130 S N -1.285 114.495 115.700 0.134 0.000 2.750 130 S HA 0.372 4.856 4.470 0.023 0.000 0.276 130 S C 0.222 175.083 174.600 0.435 0.000 1.165 130 S CA -0.604 57.709 58.200 0.190 0.000 1.047 130 S CB -0.057 63.188 63.200 0.075 0.000 1.056 130 S HN -0.141 nan 8.310 nan 0.000 0.481 131 F N 2.462 122.538 119.950 0.210 0.000 2.206 131 F HA -0.039 4.501 4.527 0.022 0.000 0.298 131 F C 2.375 178.387 175.800 0.354 0.000 1.090 131 F CA 0.927 59.104 58.000 0.295 0.000 1.323 131 F CB -0.047 39.139 39.000 0.311 0.000 1.028 131 F HN 0.754 nan 8.300 nan 0.000 0.492 132 H N -0.636 118.631 119.070 0.327 0.000 2.421 132 H HA -0.115 4.454 4.556 0.022 0.000 0.298 132 H C 2.281 177.672 175.328 0.105 0.000 1.087 132 H CA 0.665 56.828 56.048 0.191 0.000 1.330 132 H CB -0.006 29.834 29.762 0.131 0.000 1.388 132 H HN 0.281 nan 8.280 nan 0.000 0.526 133 A N 0.549 123.475 122.820 0.176 0.000 2.070 133 A HA -0.165 4.169 4.320 0.023 0.000 0.220 133 A C 1.211 178.695 177.584 -0.167 0.000 1.159 133 A CA 1.261 53.279 52.037 -0.032 0.000 0.656 133 A CB -0.499 18.426 19.000 -0.124 0.000 0.800 133 A HN 0.481 nan 8.150 nan 0.000 0.453 134 H N -1.826 117.296 119.070 0.088 0.000 2.505 134 H HA 0.378 4.945 4.556 0.018 0.000 0.289 134 H C 1.444 176.799 175.328 0.045 0.000 1.052 134 H CA 0.416 56.486 56.048 0.036 0.000 1.156 134 H CB 0.311 30.057 29.762 -0.026 0.000 1.507 134 H HN 0.544 nan 8.280 nan 0.000 0.548 135 G N 0.621 109.496 108.800 0.126 0.000 2.148 135 G HA2 -0.362 3.612 3.960 0.023 0.000 0.254 135 G HA3 -0.362 3.612 3.960 0.023 0.000 0.254 135 G C -0.193 174.738 174.900 0.051 0.000 0.981 135 G CA 0.100 45.236 45.100 0.059 0.000 0.670 135 G HN 0.507 nan 8.290 nan 0.000 0.528 136 Y N 1.583 121.882 120.300 -0.001 0.000 2.594 136 Y HA 0.545 5.110 4.550 0.025 0.000 0.342 136 Y C 1.297 177.186 175.900 -0.018 0.000 1.010 136 Y CA -0.311 57.788 58.100 -0.002 0.000 1.270 136 Y CB 0.692 39.142 38.460 -0.016 0.000 1.125 136 Y HN 0.279 nan 8.280 nan 0.000 0.513 137 Q N 2.605 122.204 119.800 -0.336 0.000 2.198 137 Q HA 0.113 4.467 4.340 0.023 0.000 0.209 137 Q C -0.231 175.649 176.000 -0.201 0.000 0.848 137 Q CA -0.095 55.440 55.803 -0.447 0.000 0.974 137 Q CB 0.812 29.178 28.738 -0.619 0.000 1.115 137 Q HN 0.617 nan 8.270 nan 0.000 0.494 138 E N 2.066 122.008 120.200 -0.429 0.000 2.342 138 E HA 0.089 4.453 4.350 0.023 0.000 0.257 138 E C -0.188 176.441 176.600 0.047 0.000 1.150 138 E CA -0.321 55.902 56.400 -0.294 0.000 0.926 138 E CB 0.612 29.986 29.700 -0.543 0.000 1.074 138 E HN 0.075 nan 8.360 nan 0.000 0.449 139 K N -0.762 119.706 120.400 0.113 0.000 2.180 139 K HA 0.308 4.641 4.320 0.023 0.000 0.251 139 K C -0.709 176.088 176.600 0.328 0.000 1.014 139 K CA -0.538 55.880 56.287 0.217 0.000 0.913 139 K CB 0.541 33.136 32.500 0.159 0.000 1.008 139 K HN 0.131 nan 8.250 nan 0.000 0.490 140 V N 2.431 122.537 119.914 0.320 0.000 2.304 140 V HA 0.086 4.219 4.120 0.023 0.000 0.278 140 V C -0.026 176.241 176.094 0.289 0.000 1.018 140 V CA -0.476 62.029 62.300 0.342 0.000 0.814 140 V CB 1.073 33.085 31.823 0.315 0.000 1.021 140 V HN 0.969 nan 8.190 nan 0.000 0.440 141 S N 2.204 118.059 115.700 0.259 0.000 2.502 141 S HA 0.172 4.656 4.470 0.023 0.000 0.215 141 S C 0.649 175.359 174.600 0.184 0.000 1.009 141 S CA 0.301 58.599 58.200 0.163 0.000 0.908 141 S CB 0.382 63.643 63.200 0.102 0.000 0.801 141 S HN 0.863 nan 8.310 nan 0.000 0.505 142 S N 0.159 116.050 115.700 0.319 0.000 2.550 142 S HA 0.756 5.240 4.470 0.023 0.000 0.270 142 S C -1.237 173.717 174.600 0.590 0.000 1.145 142 S CA -0.757 57.671 58.200 0.380 0.000 0.852 142 S CB 1.955 65.200 63.200 0.074 0.000 1.119 142 S HN -0.067 nan 8.310 nan 0.000 0.465 143 V N 1.449 121.763 119.914 0.667 0.000 2.686 143 V HA 0.656 4.790 4.120 0.023 0.000 0.306 143 V C -0.481 175.945 176.094 0.554 0.000 1.065 143 V CA -0.700 61.892 62.300 0.486 0.000 0.894 143 V CB 1.991 33.862 31.823 0.080 0.000 1.004 143 V HN 1.007 nan 8.190 nan 0.000 0.424 144 R N 3.417 124.070 120.500 0.256 0.000 2.337 144 R HA 0.676 5.029 4.340 0.023 0.000 0.319 144 R C -1.523 174.779 176.300 0.004 0.000 0.954 144 R CA -0.360 55.738 56.100 -0.004 0.000 0.840 144 R CB 1.594 31.661 30.300 -0.387 0.000 1.164 144 R HN 0.534 nan 8.270 nan 0.000 0.472 145 V N 5.976 125.945 119.914 0.092 0.000 2.320 145 V HA 0.054 4.188 4.120 0.023 0.000 0.265 145 V C 1.165 177.311 176.094 0.087 0.000 1.048 145 V CA -0.192 62.164 62.300 0.094 0.000 0.865 145 V CB 1.003 32.965 31.823 0.233 0.000 1.043 145 V HN 0.874 nan 8.190 nan 0.000 0.474 146 Q N 3.884 123.715 119.800 0.052 0.000 2.212 146 Q HA 0.030 4.384 4.340 0.023 0.000 0.199 146 Q C 0.546 176.601 176.000 0.091 0.000 0.950 146 Q CA 1.203 57.032 55.803 0.042 0.000 0.863 146 Q CB 0.633 29.370 28.738 -0.003 0.000 0.944 146 Q HN 0.820 nan 8.270 nan 0.000 0.465 147 S N -1.881 113.930 115.700 0.184 0.000 2.552 147 S HA 0.692 5.176 4.470 0.023 0.000 0.272 147 S C -0.374 174.471 174.600 0.408 0.000 1.150 147 S CA -0.392 57.932 58.200 0.206 0.000 0.849 147 S CB 1.573 64.824 63.200 0.084 0.000 1.113 147 S HN 0.666 nan 8.310 nan 0.000 0.458 148 G N 0.509 109.495 108.800 0.310 0.000 2.612 148 G HA2 0.273 4.247 3.960 0.023 0.000 0.686 148 G HA3 0.273 4.247 3.960 0.023 0.000 0.686 148 G C -0.847 174.024 174.900 -0.048 0.000 1.274 148 G CA -0.469 44.699 45.100 0.113 0.000 0.849 148 G HN 1.284 nan 8.290 nan 0.000 0.595 149 T N 1.040 115.352 114.554 -0.404 0.000 2.815 149 T HA 0.629 4.993 4.350 0.023 0.000 0.289 149 T C -0.778 173.679 174.700 -0.405 0.000 1.000 149 T CA -0.036 61.930 62.100 -0.223 0.000 0.958 149 T CB 0.702 69.481 68.868 -0.148 0.000 0.944 149 T HN 0.572 nan 8.240 nan 0.000 0.442 150 W N 1.591 122.873 121.300 -0.029 0.000 2.799 150 W HA 0.710 5.380 4.660 0.017 0.000 0.349 150 W C -0.967 175.500 176.519 -0.087 0.000 1.100 150 W CA -0.993 56.323 57.345 -0.049 0.000 1.174 150 W CB 1.232 30.667 29.460 -0.041 0.000 1.427 150 W HN 0.253 nan 8.180 nan 0.000 0.547 151 V N 2.254 122.253 119.914 0.142 0.000 2.407 151 V HA 0.724 4.858 4.120 0.023 0.000 0.291 151 V C 0.282 176.271 176.094 -0.174 0.000 1.018 151 V CA -0.858 61.381 62.300 -0.101 0.000 0.842 151 V CB 0.911 32.624 31.823 -0.184 0.000 0.996 151 V HN 0.712 nan 8.190 nan 0.000 0.426 152 G N 3.257 111.888 108.800 -0.282 0.000 2.400 152 G HA2 0.627 4.601 3.960 0.023 0.000 0.301 152 G HA3 0.627 4.601 3.960 0.023 0.000 0.301 152 G C -1.440 173.163 174.900 -0.495 0.000 1.154 152 G CA -0.224 44.752 45.100 -0.207 0.000 0.852 152 G HN 0.520 nan 8.290 nan 0.000 0.511 153 Y N -0.504 119.723 120.300 -0.121 0.000 2.545 153 Y HA 0.280 4.843 4.550 0.021 0.000 0.348 153 Y C 1.521 177.259 175.900 -0.271 0.000 1.002 153 Y CA -0.848 57.117 58.100 -0.226 0.000 1.039 153 Y CB 2.367 40.770 38.460 -0.096 0.000 1.271 153 Y HN 0.564 nan 8.280 nan 0.000 0.467 154 Q N 0.687 120.319 119.800 -0.281 0.000 2.084 154 Q HA -0.106 4.248 4.340 0.023 0.000 0.202 154 Q C -0.750 174.933 176.000 -0.529 0.000 0.978 154 Q CA 1.473 56.950 55.803 -0.544 0.000 0.844 154 Q CB 0.069 28.131 28.738 -1.127 0.000 0.898 154 Q HN 0.530 nan 8.270 nan 0.000 0.426 155 Y N -1.071 119.241 120.300 0.020 0.000 2.598 155 Y HA 0.400 4.963 4.550 0.022 0.000 0.340 155 Y C -2.267 173.571 175.900 -0.103 0.000 1.038 155 Y CA -3.793 54.283 58.100 -0.039 0.000 1.100 155 Y CB 0.050 38.493 38.460 -0.028 0.000 1.281 155 Y HN -0.126 nan 8.280 nan 0.000 0.488 156 P HA 0.213 nan 4.420 nan 0.000 0.272 156 P C 0.395 177.573 177.300 -0.203 0.000 1.223 156 P CA 0.699 63.734 63.100 -0.109 0.000 0.784 156 P CB 0.629 32.273 31.700 -0.093 0.000 0.923 157 G N 1.660 110.196 108.800 -0.440 0.000 2.160 157 G HA2 -0.291 3.683 3.960 0.023 0.000 0.244 157 G HA3 -0.291 3.683 3.960 0.023 0.000 0.244 157 G C -0.287 174.258 174.900 -0.592 0.000 1.022 157 G CA -0.089 44.659 45.100 -0.587 0.000 0.741 157 G HN 0.437 nan 8.290 nan 0.000 0.508 158 Y N -2.532 117.552 120.300 -0.360 0.000 3.305 158 Y HA -0.230 4.331 4.550 0.018 0.000 0.209 158 Y C 0.979 176.481 175.900 -0.662 0.000 1.354 158 Y CA 0.890 58.396 58.100 -0.991 0.000 1.392 158 Y CB -2.144 35.678 38.460 -1.063 0.000 1.446 158 Y HN 0.759 nan 8.280 nan 0.000 0.553 159 R N -0.103 120.323 120.500 -0.123 0.000 2.832 159 R HA 0.773 5.126 4.340 0.023 0.000 0.271 159 R C 0.964 177.397 176.300 0.222 0.000 0.996 159 R CA -0.565 55.591 56.100 0.094 0.000 0.977 159 R CB 2.191 32.570 30.300 0.132 0.000 1.168 159 R HN 0.539 nan 8.270 nan 0.000 0.482 160 G N 0.906 109.854 108.800 0.246 0.000 2.545 160 G HA2 -0.225 3.748 3.960 0.023 0.000 0.216 160 G HA3 -0.225 3.748 3.960 0.023 0.000 0.216 160 G C -0.628 174.269 174.900 -0.005 0.000 1.314 160 G CA -0.879 44.316 45.100 0.158 0.000 0.906 160 G HN 0.408 nan 8.290 nan 0.000 0.563 161 L N 1.043 122.163 121.223 -0.172 0.000 2.456 161 L HA 0.334 4.688 4.340 0.023 0.000 0.272 161 L C 1.050 177.502 176.870 -0.697 0.000 1.189 161 L CA 0.132 54.776 54.840 -0.326 0.000 0.846 161 L CB 0.548 42.438 42.059 -0.281 0.000 1.111 161 L HN 0.599 nan 8.230 nan 0.000 0.475 162 Q N 2.481 121.890 119.800 -0.651 0.000 2.274 162 Q HA 0.459 4.813 4.340 0.023 0.000 0.260 162 Q C -1.727 173.804 176.000 -0.783 0.000 0.974 162 Q CA -0.623 54.705 55.803 -0.792 0.000 0.876 162 Q CB 1.896 30.380 28.738 -0.422 0.000 1.297 162 Q HN 0.327 nan 8.270 nan 0.000 0.446 163 Y N 1.200 121.310 120.300 -0.317 0.000 2.363 163 Y HA 0.278 4.841 4.550 0.022 0.000 0.325 163 Y C -0.683 175.079 175.900 -0.230 0.000 0.984 163 Y CA -1.130 56.856 58.100 -0.190 0.000 1.248 163 Y CB 0.814 39.190 38.460 -0.141 0.000 1.116 163 Y HN 0.506 nan 8.280 nan 0.000 0.470 164 L N 5.354 126.578 121.223 0.002 0.000 2.456 164 L HA 0.353 4.707 4.340 0.023 0.000 0.277 164 L C -0.994 175.882 176.870 0.011 0.000 1.124 164 L CA 0.136 54.976 54.840 0.001 0.000 0.880 164 L CB -0.171 41.911 42.059 0.039 0.000 1.192 164 L HN 0.558 nan 8.230 nan 0.000 0.463 165 L N 6.139 127.361 121.223 -0.001 0.000 2.294 165 L HA 0.520 4.874 4.340 0.023 0.000 0.283 165 L C 0.007 177.024 176.870 0.244 0.000 1.015 165 L CA -0.302 54.525 54.840 -0.022 0.000 0.831 165 L CB 1.090 43.032 42.059 -0.194 0.000 1.217 165 L HN 0.629 nan 8.230 nan 0.000 0.420 166 E N 2.031 122.447 120.200 0.360 0.000 2.339 166 E HA 0.327 4.691 4.350 0.023 0.000 0.262 166 E C -0.894 175.893 176.600 0.311 0.000 0.934 166 E CA -1.236 55.347 56.400 0.305 0.000 0.802 166 E CB 2.113 31.945 29.700 0.220 0.000 1.275 166 E HN 0.288 nan 8.360 nan 0.000 0.427 167 K N 0.789 121.315 120.400 0.210 0.000 2.473 167 K HA 0.173 4.507 4.320 0.023 0.000 0.277 167 K C -0.163 176.489 176.600 0.087 0.000 1.052 167 K CA 0.900 57.278 56.287 0.151 0.000 1.114 167 K CB -0.288 32.273 32.500 0.102 0.000 0.869 167 K HN 0.686 nan 8.250 nan 0.000 0.481 168 G N 3.142 111.975 108.800 0.056 0.000 2.350 168 G HA2 -0.010 3.963 3.960 0.023 0.000 0.282 168 G HA3 -0.010 3.963 3.960 0.023 0.000 0.282 168 G C -1.939 172.923 174.900 -0.063 0.000 1.314 168 G CA -0.885 44.186 45.100 -0.050 0.000 0.915 168 G HN 0.554 nan 8.290 nan 0.000 0.499 169 D N 0.126 120.452 120.400 -0.123 0.000 2.308 169 D HA 0.566 5.219 4.640 0.023 0.000 0.242 169 D C -1.117 175.155 176.300 -0.046 0.000 1.059 169 D CA 0.066 54.124 54.000 0.097 0.000 0.830 169 D CB 1.256 42.204 40.800 0.247 0.000 1.161 169 D HN 0.329 nan 8.370 nan 0.000 0.494 170 Y N 1.581 122.115 120.300 0.390 0.000 2.842 170 Y HA 0.229 4.793 4.550 0.022 0.000 0.334 170 Y C 1.506 177.505 175.900 0.166 0.000 1.019 170 Y CA -0.542 57.730 58.100 0.288 0.000 1.258 170 Y CB 1.160 39.875 38.460 0.426 0.000 1.106 170 Y HN 0.128 nan 8.280 nan 0.000 0.545 171 K N 0.500 120.904 120.400 0.008 0.000 2.365 171 K HA -0.074 4.260 4.320 0.023 0.000 0.199 171 K C -0.105 176.364 176.600 -0.217 0.000 1.045 171 K CA 0.953 57.018 56.287 -0.370 0.000 0.962 171 K CB 0.245 32.524 32.500 -0.368 0.000 0.759 171 K HN 0.502 nan 8.250 nan 0.000 0.469 172 D N -1.761 118.586 120.400 -0.087 0.000 2.645 172 D HA 0.075 4.729 4.640 0.023 0.000 0.228 172 D C 0.598 176.755 176.300 -0.238 0.000 1.148 172 D CA -0.443 53.482 54.000 -0.125 0.000 0.860 172 D CB 1.665 42.383 40.800 -0.136 0.000 1.548 172 D HN -0.111 nan 8.370 nan 0.000 0.460 173 S N 0.252 115.728 115.700 -0.373 0.000 2.447 173 S HA -0.164 4.319 4.470 0.023 0.000 0.233 173 S C 1.783 175.719 174.600 -1.107 0.000 1.006 173 S CA 1.268 58.879 58.200 -0.982 0.000 0.957 173 S CB -0.526 62.355 63.200 -0.532 0.000 0.773 173 S HN 0.445 nan 8.310 nan 0.000 0.507 174 S N 1.970 117.347 115.700 -0.538 0.000 2.447 174 S HA -0.113 4.371 4.470 0.023 0.000 0.233 174 S C 1.297 175.721 174.600 -0.294 0.000 1.006 174 S CA 0.946 58.925 58.200 -0.367 0.000 0.957 174 S CB -0.537 62.544 63.200 -0.197 0.000 0.773 174 S HN 0.456 nan 8.310 nan 0.000 0.507 175 D N 1.916 122.166 120.400 -0.250 0.000 2.178 175 D HA -0.024 4.630 4.640 0.023 0.000 0.202 175 D C 1.181 177.578 176.300 0.162 0.000 0.974 175 D CA 0.949 54.957 54.000 0.013 0.000 0.841 175 D CB -0.354 40.544 40.800 0.164 0.000 0.953 175 D HN 0.802 nan 8.370 nan 0.000 0.478 176 F N -1.734 118.230 119.950 0.024 0.000 2.668 176 F HA 0.540 5.083 4.527 0.027 0.000 0.297 176 F C 1.274 176.965 175.800 -0.182 0.000 1.124 176 F CA -0.312 57.599 58.000 -0.148 0.000 1.353 176 F CB 0.041 38.732 39.000 -0.515 0.000 0.992 176 F HN -0.079 nan 8.300 nan 0.000 0.524 177 G N 0.602 109.293 108.800 -0.182 0.000 2.160 177 G HA2 -0.115 3.859 3.960 0.023 0.000 0.251 177 G HA3 -0.115 3.859 3.960 0.023 0.000 0.251 177 G C 0.218 175.027 174.900 -0.150 0.000 1.008 177 G CA -0.107 44.948 45.100 -0.076 0.000 0.724 177 G HN 1.024 nan 8.290 nan 0.000 0.514 178 A N 0.401 122.884 122.820 -0.561 0.000 2.328 178 A HA 0.790 5.123 4.320 0.023 0.000 0.284 178 A C -0.027 177.384 177.584 -0.289 0.000 1.160 178 A CA -0.729 50.969 52.037 -0.565 0.000 0.818 178 A CB 0.981 19.424 19.000 -0.928 0.000 1.087 178 A HN 0.130 nan 8.150 nan 0.000 0.504 179 P HA -0.035 nan 4.420 nan 0.000 0.220 179 P C 0.067 177.383 177.300 0.028 0.000 1.152 179 P CA 1.388 64.473 63.100 -0.025 0.000 0.812 179 P CB 0.011 31.766 31.700 0.092 0.000 0.792 180 H N -2.248 116.805 119.070 -0.027 0.000 2.980 180 H HA 0.378 4.948 4.556 0.023 0.000 0.367 180 H C -2.991 172.325 175.328 -0.019 0.000 1.206 180 H CA -2.577 53.460 56.048 -0.019 0.000 1.126 180 H CB 0.722 30.498 29.762 0.025 0.000 1.838 180 H HN -0.242 nan 8.280 nan 0.000 0.552 181 P HA 0.111 nan 4.420 nan 0.000 0.244 181 P C -0.609 176.786 177.300 0.159 0.000 1.769 181 P CA 0.233 63.376 63.100 0.071 0.000 1.102 181 P CB 0.055 31.810 31.700 0.091 0.000 1.937 182 Q N 2.075 121.933 119.800 0.097 0.000 2.275 182 Q HA 0.478 4.832 4.340 0.023 0.000 0.266 182 Q C -1.886 174.159 176.000 0.076 0.000 1.002 182 Q CA -0.665 55.224 55.803 0.144 0.000 0.761 182 Q CB 1.950 30.829 28.738 0.236 0.000 1.255 182 Q HN 0.059 nan 8.270 nan 0.000 0.446 183 V N 4.341 124.283 119.914 0.046 0.000 2.623 183 V HA 0.268 4.402 4.120 0.023 0.000 0.304 183 V C -0.131 175.664 176.094 -0.499 0.000 1.054 183 V CA -0.396 61.811 62.300 -0.154 0.000 0.882 183 V CB 1.797 33.535 31.823 -0.141 0.000 1.002 183 V HN 0.915 nan 8.190 nan 0.000 0.424 184 Q N 1.906 121.361 119.800 -0.575 0.000 2.185 184 Q HA 0.291 4.645 4.340 0.023 0.000 0.234 184 Q C 0.234 175.818 176.000 -0.693 0.000 0.819 184 Q CA 0.144 55.576 55.803 -0.619 0.000 0.961 184 Q CB 1.637 30.303 28.738 -0.120 0.000 1.140 184 Q HN 0.849 nan 8.270 nan 0.000 0.492 185 S N -0.901 114.457 115.700 -0.570 0.000 2.537 185 S HA 0.689 5.173 4.470 0.023 0.000 0.270 185 S C -0.872 173.893 174.600 0.274 0.000 1.142 185 S CA -0.722 57.450 58.200 -0.048 0.000 0.870 185 S CB 2.249 65.408 63.200 -0.068 0.000 1.112 185 S HN -0.085 nan 8.310 nan 0.000 0.466 186 V N 2.329 122.571 119.914 0.547 0.000 2.760 186 V HA 0.766 4.900 4.120 0.023 0.000 0.309 186 V C -0.490 175.936 176.094 0.553 0.000 1.077 186 V CA -0.792 61.823 62.300 0.525 0.000 0.910 186 V CB 2.065 34.130 31.823 0.402 0.000 1.008 186 V HN 1.129 nan 8.190 nan 0.000 0.424 187 R N 3.192 123.930 120.500 0.398 0.000 2.744 187 R HA 0.788 5.142 4.340 0.023 0.000 0.279 187 R C -0.826 175.548 176.300 0.124 0.000 0.977 187 R CA -0.989 55.203 56.100 0.154 0.000 0.906 187 R CB 2.408 32.501 30.300 -0.344 0.000 1.197 187 R HN 0.637 nan 8.270 nan 0.000 0.463 188 R N 2.721 123.160 120.500 -0.101 0.000 2.349 188 R HA 0.294 4.648 4.340 0.023 0.000 0.299 188 R C -0.342 175.729 176.300 -0.382 0.000 1.027 188 R CA -0.673 55.108 56.100 -0.530 0.000 0.958 188 R CB 0.871 30.577 30.300 -0.990 0.000 1.047 188 R HN 0.557 nan 8.270 nan 0.000 0.468 189 I N 6.061 126.406 120.570 -0.376 0.000 2.322 189 I HA 0.124 4.308 4.170 0.023 0.000 0.292 189 I C 1.061 176.996 176.117 -0.303 0.000 1.060 189 I CA 0.321 61.467 61.300 -0.258 0.000 1.309 189 I CB 0.968 38.865 38.000 -0.172 0.000 1.415 189 I HN 0.772 nan 8.210 nan 0.000 0.492 190 R N 2.470 122.818 120.500 -0.253 0.000 2.254 190 R HA 0.134 4.488 4.340 0.023 0.000 0.193 190 R C -0.359 175.837 176.300 -0.174 0.000 0.929 190 R CA 0.091 56.039 56.100 -0.253 0.000 1.038 190 R CB 0.485 30.650 30.300 -0.225 0.000 1.009 190 R HN 0.562 nan 8.270 nan 0.000 0.512 191 D N 0.416 120.737 120.400 -0.132 0.000 2.269 191 D HA 0.361 5.014 4.640 0.023 0.000 0.244 191 D C -0.803 175.448 176.300 -0.081 0.000 0.992 191 D CA -0.316 53.628 54.000 -0.094 0.000 0.894 191 D CB 2.203 42.965 40.800 -0.065 0.000 1.248 191 D HN -0.128 nan 8.370 nan 0.000 0.468 192 M N 0.944 120.498 119.600 -0.077 0.000 2.294 192 M HA 0.093 4.586 4.480 0.023 0.000 0.280 192 M C -1.372 174.905 176.300 -0.038 0.000 1.085 192 M CA -0.420 54.835 55.300 -0.076 0.000 0.969 192 M CB 1.814 34.283 32.600 -0.219 0.000 1.770 192 M HN -0.013 nan 8.290 nan 0.000 0.485 193 Q N 4.837 124.704 119.800 0.113 0.000 2.225 193 Q HA 0.263 4.617 4.340 0.023 0.000 0.222 193 Q C -1.246 174.924 176.000 0.283 0.000 0.887 193 Q CA 0.400 56.294 55.803 0.152 0.000 0.958 193 Q CB 0.318 29.142 28.738 0.144 0.000 1.058 193 Q HN 0.594 nan 8.270 nan 0.000 0.459 194 W N 0.000 121.292 121.300 -0.013 0.000 2.388 194 W HA 0.000 4.676 4.660 0.026 0.000 0.303 194 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 194 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 194 W HN 0.000 nan 8.180 nan 0.000 0.535