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 2uw1_1_A DATA FIRST_RESID 32 DATA SEQUENCE LEIFKSLDDW ARNNVLIHLK SVEKSWQPQD YLPDPVSDGF EEQVRELRER DATA SEQUENCE AKEIPDDYFV VLVGDMITEE ALPTYMSMLN RCDGIKDETG AEPSAWAMWT DATA SEQUENCE RAWTAEENRH GDLLNKYLYL SGRVDMRKIE KTIQYLIGSG MDIKSENSPY DATA SEQUENCE LGFIYTSFQE RATFISHANT AKLAQHYGDK KLAHICGSIA SDEKRHATAY DATA SEQUENCE TKIVEKLAEI DPDTTVIAFA DMMRKKITMP AHLMYDGSDE LLFKHFTAVA DATA SEQUENCE QRLGVYSALD YCDILEFLVD KWNVERLTGL SDEGRKAQEY VCELGPKIRR DATA SEQUENCE LEERAQGRAK EAPTMPFSWI FDRQVKL 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.959 176.870 0.148 0.000 1.165 32 L CA 0.000 54.937 54.840 0.161 0.000 0.813 32 L CB 0.000 42.109 42.059 0.083 0.000 0.961 33 E N 0.934 121.186 120.200 0.088 0.000 2.274 33 E HA -0.060 4.320 4.350 0.050 0.000 0.194 33 E C 2.030 178.656 176.600 0.043 0.000 0.996 33 E CA 1.274 57.715 56.400 0.068 0.000 0.840 33 E CB -0.132 29.593 29.700 0.041 0.000 0.772 33 E HN 0.519 nan 8.360 nan 0.000 0.491 34 I N -0.481 120.075 120.570 -0.023 0.000 2.208 34 I HA -0.306 3.894 4.170 0.050 0.000 0.245 34 I C 1.364 177.348 176.117 -0.223 0.000 1.097 34 I CA 1.325 62.516 61.300 -0.182 0.000 1.363 34 I CB -0.059 37.738 38.000 -0.338 0.000 1.051 34 I HN 0.096 nan 8.210 nan 0.000 0.413 35 F N 1.306 121.245 119.950 -0.018 0.000 2.206 35 F HA -0.124 4.432 4.527 0.049 0.000 0.298 35 F C 2.433 178.418 175.800 0.308 0.000 1.090 35 F CA 0.944 58.949 58.000 0.007 0.000 1.323 35 F CB -0.460 38.303 39.000 -0.396 0.000 1.028 35 F HN -0.048 nan 8.300 nan 0.000 0.492 36 K N 0.271 120.872 120.400 0.334 0.000 2.057 36 K HA -0.136 4.214 4.320 0.050 0.000 0.207 36 K C 2.179 178.915 176.600 0.228 0.000 1.049 36 K CA 1.651 58.109 56.287 0.285 0.000 0.931 36 K CB -1.305 31.302 32.500 0.177 0.000 0.714 36 K HN 0.361 nan 8.250 nan 0.000 0.440 37 S N 1.191 116.981 115.700 0.151 0.000 2.447 37 S HA -0.045 4.455 4.470 0.050 0.000 0.233 37 S C 1.861 176.536 174.600 0.126 0.000 1.006 37 S CA 0.573 58.832 58.200 0.097 0.000 0.957 37 S CB -0.374 62.844 63.200 0.031 0.000 0.773 37 S HN 0.236 nan 8.310 nan 0.000 0.507 38 L N 1.086 122.435 121.223 0.209 0.000 2.629 38 L HA 0.247 4.617 4.340 0.050 0.000 0.230 38 L C 1.864 178.942 176.870 0.347 0.000 1.151 38 L CA 0.308 55.322 54.840 0.290 0.000 0.924 38 L CB -0.248 41.998 42.059 0.312 0.000 1.137 38 L HN 0.309 nan 8.230 nan 0.000 0.457 39 D N 0.651 121.204 120.400 0.255 0.000 2.084 39 D HA -0.275 4.395 4.640 0.050 0.000 0.194 39 D C 1.791 178.060 176.300 -0.052 0.000 0.990 39 D CA 1.600 55.627 54.000 0.045 0.000 0.826 39 D CB 0.325 41.186 40.800 0.101 0.000 0.971 39 D HN 0.245 nan 8.370 nan 0.000 0.453 40 D N -0.972 119.444 120.400 0.027 0.000 2.104 40 D HA -0.200 4.470 4.640 0.050 0.000 0.194 40 D C 1.745 178.036 176.300 -0.016 0.000 0.994 40 D CA 1.180 55.178 54.000 -0.003 0.000 0.830 40 D CB -0.419 40.400 40.800 0.032 0.000 0.959 40 D HN 0.482 nan 8.370 nan 0.000 0.452 41 W N 1.151 122.391 121.300 -0.100 0.000 2.338 41 W HA -0.203 4.488 4.660 0.050 0.000 0.304 41 W C 2.262 178.664 176.519 -0.195 0.000 1.212 41 W CA 2.610 59.889 57.345 -0.109 0.000 1.264 41 W CB -0.517 28.907 29.460 -0.060 0.000 1.142 41 W HN 0.057 nan 8.180 nan 0.000 0.512 42 A N 0.649 123.360 122.820 -0.182 0.000 1.902 42 A HA -0.178 4.172 4.320 0.050 0.000 0.217 42 A C 2.004 179.237 177.584 -0.585 0.000 1.181 42 A CA 1.767 53.434 52.037 -0.618 0.000 0.623 42 A CB -0.795 17.541 19.000 -1.105 0.000 0.818 42 A HN 0.409 nan 8.150 nan 0.000 0.443 43 R N -0.253 120.006 120.500 -0.401 0.000 2.091 43 R HA -0.115 4.255 4.340 0.050 0.000 0.238 43 R C 1.387 177.503 176.300 -0.307 0.000 1.136 43 R CA 1.548 57.475 56.100 -0.288 0.000 0.959 43 R CB -0.304 29.884 30.300 -0.186 0.000 0.856 43 R HN 0.518 nan 8.270 nan 0.000 0.437 44 N N -0.263 118.217 118.700 -0.367 0.000 2.424 44 N HA -0.015 4.755 4.740 0.050 0.000 0.178 44 N C 0.815 176.030 175.510 -0.491 0.000 1.060 44 N CA 0.743 53.577 53.050 -0.360 0.000 0.901 44 N CB 0.149 38.461 38.487 -0.291 0.000 0.979 44 N HN 0.329 nan 8.380 nan 0.000 0.451 45 N N -0.623 117.629 118.700 -0.747 0.000 2.297 45 N HA 0.108 4.878 4.740 0.050 0.000 0.208 45 N C 1.127 176.248 175.510 -0.649 0.000 1.176 45 N CA 0.232 52.779 53.050 -0.838 0.000 0.882 45 N CB 1.329 38.899 38.487 -1.529 0.000 1.134 45 N HN -0.051 nan 8.380 nan 0.000 0.489 46 V N 1.444 120.959 119.914 -0.665 0.000 2.743 46 V HA 0.117 4.266 4.120 0.050 0.000 0.237 46 V C 2.255 178.135 176.094 -0.357 0.000 1.113 46 V CA 0.354 62.310 62.300 -0.572 0.000 1.141 46 V CB -0.156 31.168 31.823 -0.831 0.000 0.873 46 V HN 0.071 nan 8.190 nan 0.000 0.486 47 L N 1.214 122.279 121.223 -0.264 0.000 2.187 47 L HA -0.174 4.196 4.340 0.050 0.000 0.213 47 L C 2.460 179.317 176.870 -0.021 0.000 1.100 47 L CA 1.899 56.730 54.840 -0.015 0.000 0.765 47 L CB -0.717 41.306 42.059 -0.060 0.000 0.904 47 L HN 0.496 nan 8.230 nan 0.000 0.437 48 I N -3.571 116.887 120.570 -0.187 0.000 2.700 48 I HA -0.247 3.953 4.170 0.050 0.000 0.261 48 I C 2.008 177.990 176.117 -0.224 0.000 1.219 48 I CA 1.418 62.575 61.300 -0.238 0.000 1.463 48 I CB -0.629 37.154 38.000 -0.361 0.000 1.092 48 I HN 0.263 nan 8.210 nan 0.000 0.452 49 H N 1.572 120.661 119.070 0.031 0.000 2.539 49 H HA 0.394 4.979 4.556 0.048 0.000 0.267 49 H C 0.613 176.097 175.328 0.260 0.000 0.982 49 H CA 0.025 56.150 56.048 0.128 0.000 1.146 49 H CB 0.136 29.968 29.762 0.116 0.000 1.382 49 H HN 0.351 nan 8.280 nan 0.000 0.577 50 L N 1.668 123.093 121.223 0.336 0.000 2.350 50 L HA 0.155 4.525 4.340 0.050 0.000 0.275 50 L C 0.586 177.528 176.870 0.121 0.000 1.099 50 L CA -0.373 54.609 54.840 0.237 0.000 0.808 50 L CB 0.916 43.084 42.059 0.181 0.000 1.149 50 L HN -0.212 nan 8.230 nan 0.000 0.442 51 K N 2.172 122.624 120.400 0.087 0.000 2.201 51 K HA 0.212 4.562 4.320 0.050 0.000 0.278 51 K C 0.059 176.665 176.600 0.009 0.000 1.027 51 K CA -0.224 56.089 56.287 0.044 0.000 0.909 51 K CB 1.649 34.174 32.500 0.041 0.000 1.062 51 K HN 0.726 nan 8.250 nan 0.000 0.465 52 S N 1.064 116.765 115.700 0.003 0.000 2.563 52 S HA -0.013 4.487 4.470 0.050 0.000 0.284 52 S C 1.550 176.132 174.600 -0.030 0.000 1.331 52 S CA -0.609 57.583 58.200 -0.013 0.000 1.047 52 S CB 0.622 63.816 63.200 -0.010 0.000 0.859 52 S HN 0.295 nan 8.310 nan 0.000 0.514 53 V N 2.336 122.224 119.914 -0.042 0.000 2.392 53 V HA -0.126 4.024 4.120 0.050 0.000 0.249 53 V C 2.692 178.759 176.094 -0.045 0.000 1.059 53 V CA 2.088 64.352 62.300 -0.060 0.000 1.051 53 V CB -1.026 30.761 31.823 -0.061 0.000 0.658 53 V HN 0.848 nan 8.190 nan 0.000 0.455 54 E N 0.430 120.614 120.200 -0.028 0.000 2.153 54 E HA -0.172 4.208 4.350 0.050 0.000 0.194 54 E C 1.979 178.575 176.600 -0.007 0.000 0.988 54 E CA 1.084 57.473 56.400 -0.017 0.000 0.811 54 E CB -0.160 29.532 29.700 -0.013 0.000 0.746 54 E HN 0.606 nan 8.360 nan 0.000 0.466 55 K N 0.273 120.671 120.400 -0.003 0.000 2.372 55 K HA 0.180 4.530 4.320 0.050 0.000 0.200 55 K C 0.267 176.885 176.600 0.031 0.000 1.022 55 K CA -0.120 56.177 56.287 0.017 0.000 1.125 55 K CB 0.758 33.269 32.500 0.019 0.000 0.855 55 K HN -0.155 nan 8.250 nan 0.000 0.524 56 S N 1.941 117.636 115.700 -0.007 0.000 2.562 56 S HA 0.172 4.672 4.470 0.050 0.000 0.275 56 S C -0.080 174.525 174.600 0.008 0.000 1.281 56 S CA -1.052 57.117 58.200 -0.053 0.000 1.045 56 S CB 0.394 63.485 63.200 -0.181 0.000 0.962 56 S HN 0.305 nan 8.310 nan 0.000 0.503 57 W N 2.538 123.878 121.300 0.066 0.000 2.112 57 W HA 0.384 5.083 4.660 0.065 0.000 0.349 57 W C -0.497 176.085 176.519 0.105 0.000 1.289 57 W CA -0.456 56.952 57.345 0.105 0.000 1.256 57 W CB 0.101 29.689 29.460 0.214 0.000 1.148 57 W HN 0.352 nan 8.180 nan 0.000 0.590 58 Q N 1.564 121.596 119.800 0.387 0.000 2.423 58 Q HA 0.252 4.621 4.340 0.050 0.000 0.278 58 Q C -1.711 174.602 176.000 0.522 0.000 1.097 58 Q CA -2.171 53.758 55.803 0.209 0.000 0.809 58 Q CB 1.769 30.549 28.738 0.070 0.000 1.391 58 Q HN 0.085 nan 8.270 nan 0.000 0.428 59 P HA -0.240 nan 4.420 nan 0.000 0.216 59 P C 1.180 178.689 177.300 0.348 0.000 1.154 59 P CA 1.574 64.961 63.100 0.477 0.000 0.865 59 P CB 0.479 32.352 31.700 0.289 0.000 0.789 60 Q N -0.013 119.912 119.800 0.209 0.000 2.248 60 Q HA -0.199 4.171 4.340 0.050 0.000 0.208 60 Q C 1.382 177.425 176.000 0.072 0.000 0.984 60 Q CA 1.689 57.570 55.803 0.130 0.000 0.875 60 Q CB -1.249 27.532 28.738 0.072 0.000 0.910 60 Q HN 0.229 nan 8.270 nan 0.000 0.433 61 D N -1.298 119.115 120.400 0.021 0.000 2.309 61 D HA -0.164 4.506 4.640 0.050 0.000 0.212 61 D C 0.332 176.298 176.300 -0.556 0.000 0.968 61 D CA 1.022 54.847 54.000 -0.291 0.000 0.882 61 D CB 0.013 40.551 40.800 -0.436 0.000 0.918 61 D HN 0.459 nan 8.370 nan 0.000 0.503 62 Y N -0.687 119.682 120.300 0.115 0.000 2.588 62 Y HA 0.361 4.933 4.550 0.037 0.000 0.247 62 Y C 0.463 176.443 175.900 0.133 0.000 1.157 62 Y CA -0.280 57.876 58.100 0.093 0.000 1.215 62 Y CB 0.627 39.107 38.460 0.033 0.000 1.245 62 Y HN -0.221 nan 8.280 nan 0.000 0.534 63 L N 0.476 121.835 121.223 0.227 0.000 2.323 63 L HA 0.565 4.934 4.340 0.050 0.000 0.265 63 L C -2.439 174.555 176.870 0.207 0.000 1.012 63 L CA -2.433 52.550 54.840 0.238 0.000 0.820 63 L CB 1.745 43.952 42.059 0.247 0.000 1.334 63 L HN -0.224 nan 8.230 nan 0.000 0.427 64 P HA -0.074 nan 4.420 nan 0.000 0.263 64 P C -1.076 176.447 177.300 0.372 0.000 1.175 64 P CA 0.092 63.366 63.100 0.291 0.000 0.761 64 P CB 0.297 32.151 31.700 0.257 0.000 0.794 65 D N 4.992 125.571 120.400 0.299 0.000 2.352 65 D HA 0.072 4.741 4.640 0.050 0.000 0.245 65 D C -1.424 174.881 176.300 0.008 0.000 1.224 65 D CA -2.224 51.859 54.000 0.138 0.000 0.879 65 D CB 0.654 41.506 40.800 0.087 0.000 1.057 65 D HN 0.190 nan 8.370 nan 0.000 0.491 66 P HA -0.099 nan 4.420 nan 0.000 0.230 66 P C 1.205 178.178 177.300 -0.544 0.000 1.158 66 P CA 0.471 62.900 63.100 -1.118 0.000 0.769 66 P CB 0.146 31.333 31.700 -0.855 0.000 0.807 67 V N -4.051 115.721 119.914 -0.237 0.000 3.650 67 V HA 0.206 4.355 4.120 0.050 0.000 0.271 67 V C 1.060 177.131 176.094 -0.040 0.000 1.281 67 V CA -0.039 62.188 62.300 -0.121 0.000 1.120 67 V CB -0.752 31.021 31.823 -0.082 0.000 0.856 67 V HN -0.006 nan 8.190 nan 0.000 0.443 68 S N 2.302 118.004 115.700 0.005 0.000 2.576 68 S HA 0.089 4.588 4.470 0.050 0.000 0.276 68 S C 1.268 175.924 174.600 0.093 0.000 1.339 68 S CA 0.287 58.524 58.200 0.061 0.000 1.039 68 S CB 0.837 64.096 63.200 0.098 0.000 0.902 68 S HN 0.766 nan 8.310 nan 0.000 0.516 69 D N 3.437 123.879 120.400 0.070 0.000 2.309 69 D HA -0.050 4.620 4.640 0.050 0.000 0.212 69 D C 1.310 177.665 176.300 0.092 0.000 0.968 69 D CA 1.138 55.181 54.000 0.072 0.000 0.882 69 D CB -0.657 40.170 40.800 0.046 0.000 0.918 69 D HN 0.597 nan 8.370 nan 0.000 0.503 70 G N -0.917 107.945 108.800 0.104 0.000 3.189 70 G HA2 0.012 4.001 3.960 0.050 0.000 0.225 70 G HA3 0.012 4.001 3.960 0.050 0.000 0.225 70 G C 0.840 175.820 174.900 0.133 0.000 1.159 70 G CA -0.334 44.822 45.100 0.094 0.000 0.763 70 G HN 0.146 nan 8.290 nan 0.000 0.549 71 F N 2.300 122.264 119.950 0.023 0.000 2.063 71 F HA -0.173 4.382 4.527 0.048 0.000 0.298 71 F C 2.288 178.106 175.800 0.029 0.000 1.109 71 F CA 2.076 60.094 58.000 0.029 0.000 1.212 71 F CB -0.047 38.971 39.000 0.030 0.000 0.973 71 F HN 0.238 nan 8.300 nan 0.000 0.480 72 E N 0.302 120.449 120.200 -0.088 0.000 2.077 72 E HA -0.207 4.172 4.350 0.050 0.000 0.193 72 E C 2.090 178.593 176.600 -0.162 0.000 0.989 72 E CA 1.867 58.150 56.400 -0.197 0.000 0.800 72 E CB -0.372 29.301 29.700 -0.045 0.000 0.746 72 E HN 0.584 nan 8.360 nan 0.000 0.452 73 E N 0.446 120.602 120.200 -0.073 0.000 2.106 73 E HA -0.205 4.174 4.350 0.050 0.000 0.192 73 E C 2.147 178.712 176.600 -0.058 0.000 0.984 73 E CA 0.993 57.363 56.400 -0.049 0.000 0.806 73 E CB -0.085 29.608 29.700 -0.011 0.000 0.750 73 E HN 0.313 nan 8.360 nan 0.000 0.458 74 Q N 0.279 120.044 119.800 -0.059 0.000 2.079 74 Q HA -0.123 4.247 4.340 0.050 0.000 0.200 74 Q C 2.356 178.309 176.000 -0.079 0.000 0.974 74 Q CA 1.222 57.006 55.803 -0.031 0.000 0.840 74 Q CB 0.052 28.812 28.738 0.036 0.000 0.898 74 Q HN 0.137 nan 8.270 nan 0.000 0.430 75 V N 0.655 120.441 119.914 -0.214 0.000 2.343 75 V HA -0.282 3.867 4.120 0.050 0.000 0.247 75 V C 2.261 178.272 176.094 -0.138 0.000 1.051 75 V CA 1.978 64.144 62.300 -0.223 0.000 1.036 75 V CB -0.516 31.059 31.823 -0.413 0.000 0.654 75 V HN 0.274 nan 8.190 nan 0.000 0.451 76 R N 0.146 120.569 120.500 -0.129 0.000 2.083 76 R HA -0.255 4.115 4.340 0.050 0.000 0.237 76 R C 2.375 178.645 176.300 -0.050 0.000 1.137 76 R CA 2.181 58.230 56.100 -0.084 0.000 0.951 76 R CB -0.287 29.970 30.300 -0.072 0.000 0.851 76 R HN 0.567 nan 8.270 nan 0.000 0.434 77 E N 0.536 120.716 120.200 -0.034 0.000 2.077 77 E HA -0.193 4.187 4.350 0.050 0.000 0.193 77 E C 1.891 178.500 176.600 0.015 0.000 0.989 77 E CA 1.306 57.703 56.400 -0.005 0.000 0.800 77 E CB -0.362 29.342 29.700 0.006 0.000 0.746 77 E HN 0.422 nan 8.360 nan 0.000 0.452 78 L N 0.115 121.349 121.223 0.020 0.000 2.042 78 L HA -0.218 4.151 4.340 0.050 0.000 0.210 78 L C 2.420 179.308 176.870 0.030 0.000 1.076 78 L CA 1.716 56.591 54.840 0.059 0.000 0.749 78 L CB -0.127 41.965 42.059 0.056 0.000 0.893 78 L HN 0.092 nan 8.230 nan 0.000 0.432 79 R N -0.658 119.826 120.500 -0.027 0.000 2.115 79 R HA -0.117 4.253 4.340 0.050 0.000 0.230 79 R C 2.185 178.476 176.300 -0.015 0.000 1.111 79 R CA 1.175 57.248 56.100 -0.046 0.000 0.976 79 R CB -0.185 30.065 30.300 -0.083 0.000 0.870 79 R HN 0.403 nan 8.270 nan 0.000 0.445 80 E N 0.393 120.588 120.200 -0.008 0.000 2.072 80 E HA -0.125 4.255 4.350 0.050 0.000 0.191 80 E C 2.016 178.629 176.600 0.022 0.000 0.985 80 E CA 0.885 57.285 56.400 0.000 0.000 0.801 80 E CB -0.021 29.676 29.700 -0.006 0.000 0.750 80 E HN 0.122 nan 8.360 nan 0.000 0.452 81 R N 0.787 121.311 120.500 0.040 0.000 2.091 81 R HA -0.032 4.338 4.340 0.050 0.000 0.238 81 R C 2.198 178.556 176.300 0.095 0.000 1.136 81 R CA 1.287 57.422 56.100 0.059 0.000 0.959 81 R CB -1.232 29.112 30.300 0.074 0.000 0.856 81 R HN 0.195 nan 8.270 nan 0.000 0.437 82 A N 1.283 124.188 122.820 0.142 0.000 1.972 82 A HA -0.152 4.198 4.320 0.050 0.000 0.219 82 A C 1.971 179.674 177.584 0.198 0.000 1.169 82 A CA 1.386 53.578 52.037 0.258 0.000 0.635 82 A CB -0.330 18.811 19.000 0.235 0.000 0.810 82 A HN 0.273 nan 8.150 nan 0.000 0.446 83 K N -0.308 120.140 120.400 0.080 0.000 2.280 83 K HA -0.102 4.248 4.320 0.050 0.000 0.202 83 K C 0.834 177.456 176.600 0.036 0.000 1.047 83 K CA 1.126 57.436 56.287 0.038 0.000 0.942 83 K CB 0.030 32.533 32.500 0.004 0.000 0.739 83 K HN 0.379 nan 8.250 nan 0.000 0.457 84 E N 0.265 120.485 120.200 0.033 0.000 2.474 84 E HA 0.116 4.496 4.350 0.050 0.000 0.195 84 E C 0.153 176.697 176.600 -0.095 0.000 1.039 84 E CA 0.194 56.591 56.400 -0.005 0.000 0.881 84 E CB 0.280 29.986 29.700 0.009 0.000 0.970 84 E HN 0.299 nan 8.360 nan 0.000 0.486 85 I N 3.772 124.297 120.570 -0.075 0.000 2.336 85 I HA 0.186 4.386 4.170 0.050 0.000 0.292 85 I C -2.111 173.929 176.117 -0.128 0.000 0.991 85 I CA -2.208 58.901 61.300 -0.318 0.000 1.227 85 I CB 1.389 39.215 38.000 -0.290 0.000 1.366 85 I HN -0.246 nan 8.210 nan 0.000 0.466 86 P HA 0.109 nan 4.420 nan 0.000 0.274 86 P C -0.214 177.185 177.300 0.165 0.000 1.237 86 P CA -0.212 62.843 63.100 -0.075 0.000 0.793 86 P CB 1.119 32.731 31.700 -0.147 0.000 0.977 87 D N 0.748 121.259 120.400 0.186 0.000 2.158 87 D HA -0.192 4.478 4.640 0.050 0.000 0.197 87 D C 1.317 177.742 176.300 0.209 0.000 0.995 87 D CA 1.688 55.833 54.000 0.242 0.000 0.846 87 D CB -0.491 40.400 40.800 0.151 0.000 0.941 87 D HN 0.538 nan 8.370 nan 0.000 0.456 88 D N -0.611 119.864 120.400 0.126 0.000 2.178 88 D HA -0.215 4.455 4.640 0.050 0.000 0.202 88 D C 2.099 178.456 176.300 0.095 0.000 0.974 88 D CA 0.730 54.772 54.000 0.070 0.000 0.841 88 D CB -1.089 39.740 40.800 0.047 0.000 0.953 88 D HN 0.389 nan 8.370 nan 0.000 0.478 89 Y N -0.033 120.262 120.300 -0.009 0.000 2.242 89 Y HA -0.110 4.469 4.550 0.049 0.000 0.291 89 Y C 1.778 177.630 175.900 -0.080 0.000 1.137 89 Y CA 1.350 59.410 58.100 -0.065 0.000 1.181 89 Y CB -0.293 38.071 38.460 -0.161 0.000 0.989 89 Y HN -0.154 nan 8.280 nan 0.000 0.527 90 F N -0.860 119.230 119.950 0.233 0.000 2.186 90 F HA -0.209 4.349 4.527 0.053 0.000 0.299 90 F C 2.334 178.190 175.800 0.093 0.000 1.090 90 F CA 1.395 59.496 58.000 0.168 0.000 1.307 90 F CB -0.885 38.219 39.000 0.174 0.000 1.019 90 F HN -0.107 nan 8.300 nan 0.000 0.489 91 V N -0.644 119.409 119.914 0.232 0.000 2.287 91 V HA -0.292 3.858 4.120 0.050 0.000 0.248 91 V C 2.288 178.558 176.094 0.293 0.000 1.053 91 V CA 1.700 64.118 62.300 0.198 0.000 1.027 91 V CB -0.800 30.878 31.823 -0.242 0.000 0.646 91 V HN 0.158 nan 8.190 nan 0.000 0.447 92 V N -0.570 119.421 119.914 0.128 0.000 2.295 92 V HA -0.231 3.919 4.120 0.050 0.000 0.246 92 V C 2.347 178.496 176.094 0.092 0.000 1.049 92 V CA 1.961 64.356 62.300 0.157 0.000 1.024 92 V CB -0.619 31.143 31.823 -0.102 0.000 0.648 92 V HN 0.473 nan 8.190 nan 0.000 0.447 93 L N -0.114 121.028 121.223 -0.135 0.000 2.046 93 L HA -0.114 4.256 4.340 0.050 0.000 0.208 93 L C 2.352 179.205 176.870 -0.027 0.000 1.077 93 L CA 1.769 56.536 54.840 -0.121 0.000 0.747 93 L CB -0.472 41.479 42.059 -0.180 0.000 0.896 93 L HN 0.125 nan 8.230 nan 0.000 0.432 94 V N -0.287 119.602 119.914 -0.042 0.000 2.295 94 V HA -0.209 3.941 4.120 0.050 0.000 0.246 94 V C 2.601 178.346 176.094 -0.582 0.000 1.049 94 V CA 1.768 63.890 62.300 -0.297 0.000 1.024 94 V CB -1.558 30.016 31.823 -0.415 0.000 0.648 94 V HN 0.613 nan 8.190 nan 0.000 0.447 95 G N -0.325 108.128 108.800 -0.579 0.000 2.469 95 G HA2 -0.385 3.605 3.960 0.050 0.000 0.219 95 G HA3 -0.385 3.605 3.960 0.050 0.000 0.219 95 G C 1.303 175.947 174.900 -0.426 0.000 1.150 95 G CA 1.385 45.971 45.100 -0.855 0.000 0.763 95 G HN 0.612 nan 8.290 nan 0.000 0.561 96 D N -0.544 119.810 120.400 -0.076 0.000 2.097 96 D HA -0.137 4.533 4.640 0.050 0.000 0.195 96 D C 2.342 178.676 176.300 0.056 0.000 0.989 96 D CA 1.216 55.254 54.000 0.064 0.000 0.827 96 D CB -0.195 40.675 40.800 0.116 0.000 0.966 96 D HN 0.145 nan 8.370 nan 0.000 0.456 97 M N 0.451 120.051 119.600 -0.000 0.000 2.080 97 M HA -0.161 4.349 4.480 0.050 0.000 0.260 97 M C 2.020 178.307 176.300 -0.022 0.000 1.068 97 M CA 1.422 56.730 55.300 0.014 0.000 1.109 97 M CB -0.582 32.017 32.600 -0.002 0.000 1.342 97 M HN 0.225 nan 8.290 nan 0.000 0.405 98 I N 0.031 120.518 120.570 -0.139 0.000 2.208 98 I HA -0.321 3.879 4.170 0.050 0.000 0.245 98 I C 2.191 178.316 176.117 0.014 0.000 1.097 98 I CA 1.785 63.017 61.300 -0.114 0.000 1.363 98 I CB -0.776 37.081 38.000 -0.239 0.000 1.051 98 I HN 0.320 nan 8.210 nan 0.000 0.413 99 T N 0.209 114.795 114.554 0.053 0.000 2.684 99 T HA -0.191 4.189 4.350 0.050 0.000 0.267 99 T C 1.815 176.704 174.700 0.314 0.000 1.036 99 T CA 1.358 63.584 62.100 0.210 0.000 1.148 99 T CB -0.239 68.754 68.868 0.209 0.000 0.863 99 T HN 0.332 nan 8.240 nan 0.000 0.436 100 E N 1.036 121.382 120.200 0.243 0.000 2.110 100 E HA -0.116 4.264 4.350 0.050 0.000 0.193 100 E C 2.335 179.036 176.600 0.169 0.000 0.988 100 E CA 0.815 57.375 56.400 0.267 0.000 0.804 100 E CB -0.196 29.648 29.700 0.240 0.000 0.745 100 E HN 0.540 nan 8.360 nan 0.000 0.458 101 E N 0.397 120.651 120.200 0.089 0.000 2.268 101 E HA -0.078 4.302 4.350 0.050 0.000 0.195 101 E C 1.490 178.064 176.600 -0.045 0.000 0.995 101 E CA 0.572 56.982 56.400 0.017 0.000 0.836 101 E CB -0.050 29.650 29.700 0.000 0.000 0.763 101 E HN 0.124 nan 8.360 nan 0.000 0.491 102 A N 1.186 123.966 122.820 -0.067 0.000 2.265 102 A HA 0.010 4.360 4.320 0.050 0.000 0.213 102 A C 1.880 179.074 177.584 -0.651 0.000 1.255 102 A CA -0.054 51.824 52.037 -0.264 0.000 0.862 102 A CB -0.533 18.351 19.000 -0.193 0.000 0.852 102 A HN 0.155 nan 8.150 nan 0.000 0.484 103 L N 0.803 121.794 121.223 -0.387 0.000 2.064 103 L HA -0.156 4.213 4.340 0.050 0.000 0.216 103 L C -0.774 175.940 176.870 -0.260 0.000 1.077 103 L CA 2.767 57.434 54.840 -0.289 0.000 0.766 103 L CB -1.197 40.808 42.059 -0.090 0.000 0.890 103 L HN 0.212 nan 8.230 nan 0.000 0.435 104 P HA -0.139 nan 4.420 nan 0.000 0.216 104 P C 1.628 178.858 177.300 -0.116 0.000 1.150 104 P CA 1.973 65.006 63.100 -0.112 0.000 0.843 104 P CB -0.236 31.407 31.700 -0.094 0.000 0.787 105 T N -1.536 112.867 114.554 -0.252 0.000 2.759 105 T HA -0.185 4.195 4.350 0.050 0.000 0.269 105 T C 1.351 176.062 174.700 0.019 0.000 1.042 105 T CA 1.485 63.484 62.100 -0.168 0.000 1.140 105 T CB -0.850 67.871 68.868 -0.245 0.000 0.864 105 T HN 0.102 nan 8.240 nan 0.000 0.455 106 Y N 0.394 120.779 120.300 0.142 0.000 2.286 106 Y HA 0.277 4.856 4.550 0.049 0.000 0.293 106 Y C 2.359 178.384 175.900 0.208 0.000 1.124 106 Y CA -0.459 57.764 58.100 0.204 0.000 1.178 106 Y CB -0.944 37.734 38.460 0.364 0.000 1.010 106 Y HN 0.149 nan 8.280 nan 0.000 0.536 107 M N -0.690 119.119 119.600 0.349 0.000 2.117 107 M HA -0.216 4.293 4.480 0.050 0.000 0.262 107 M C 2.107 178.492 176.300 0.142 0.000 1.065 107 M CA 1.671 57.130 55.300 0.265 0.000 1.114 107 M CB -0.130 32.589 32.600 0.198 0.000 1.361 107 M HN 0.147 nan 8.290 nan 0.000 0.408 108 S N 0.588 116.346 115.700 0.096 0.000 2.382 108 S HA -0.170 4.330 4.470 0.050 0.000 0.228 108 S C 1.831 176.455 174.600 0.039 0.000 1.027 108 S CA 1.512 59.743 58.200 0.051 0.000 0.991 108 S CB -0.350 62.866 63.200 0.027 0.000 0.823 108 S HN 0.553 nan 8.310 nan 0.000 0.469 109 M N 1.373 121.010 119.600 0.062 0.000 2.065 109 M HA -0.085 4.425 4.480 0.050 0.000 0.259 109 M C 1.883 178.165 176.300 -0.030 0.000 1.069 109 M CA 1.706 57.014 55.300 0.013 0.000 1.110 109 M CB -1.042 31.577 32.600 0.033 0.000 1.328 109 M HN 0.306 nan 8.290 nan 0.000 0.405 110 L N 0.457 121.680 121.223 -0.000 0.000 2.042 110 L HA -0.249 4.121 4.340 0.050 0.000 0.210 110 L C 1.840 178.689 176.870 -0.036 0.000 1.076 110 L CA 1.128 55.951 54.840 -0.029 0.000 0.749 110 L CB -0.975 41.107 42.059 0.038 0.000 0.893 110 L HN 0.339 nan 8.230 nan 0.000 0.432 111 N N -0.020 118.684 118.700 0.006 0.000 2.521 111 N HA -0.055 4.715 4.740 0.050 0.000 0.188 111 N C 1.548 177.036 175.510 -0.037 0.000 1.146 111 N CA 0.544 53.593 53.050 -0.002 0.000 0.893 111 N CB 0.036 38.541 38.487 0.030 0.000 0.975 111 N HN 0.331 nan 8.380 nan 0.000 0.451 112 R N -0.658 119.805 120.500 -0.061 0.000 2.276 112 R HA 0.193 4.563 4.340 0.050 0.000 0.196 112 R C 0.069 176.295 176.300 -0.125 0.000 0.961 112 R CA 0.080 56.133 56.100 -0.077 0.000 1.024 112 R CB 0.211 30.470 30.300 -0.069 0.000 0.940 112 R HN 0.075 nan 8.270 nan 0.000 0.480 113 C N 2.754 121.945 119.300 -0.182 0.000 2.464 113 C HA 0.150 4.640 4.460 0.050 0.000 0.370 113 C C 0.065 174.875 174.990 -0.299 0.000 1.267 113 C CA -1.316 57.529 59.018 -0.289 0.000 1.781 113 C CB -0.442 27.022 27.740 -0.460 0.000 2.431 113 C HN 0.312 nan 8.230 nan 0.000 0.556 114 D N 1.609 121.859 120.400 -0.250 0.000 2.506 114 D HA 0.356 5.026 4.640 0.050 0.000 0.234 114 D C 1.228 177.321 176.300 -0.346 0.000 1.143 114 D CA 2.019 55.893 54.000 -0.211 0.000 0.871 114 D CB 0.487 41.209 40.800 -0.130 0.000 1.190 114 D HN 0.977 nan 8.370 nan 0.000 0.459 115 G N 1.762 110.412 108.800 -0.250 0.000 2.336 115 G HA2 -0.345 3.645 3.960 0.050 0.000 0.233 115 G HA3 -0.345 3.645 3.960 0.050 0.000 0.233 115 G C 0.942 175.612 174.900 -0.383 0.000 1.053 115 G CA 0.545 45.472 45.100 -0.288 0.000 0.625 115 G HN 0.603 nan 8.290 nan 0.000 0.511 116 I N -0.529 119.749 120.570 -0.487 0.000 4.323 116 I HA 0.464 4.664 4.170 0.050 0.000 0.328 116 I C 0.972 177.076 176.117 -0.021 0.000 1.310 116 I CA 0.470 61.587 61.300 -0.304 0.000 1.186 116 I CB 0.233 37.951 38.000 -0.470 0.000 1.130 116 I HN 0.335 nan 8.210 nan 0.000 0.411 117 K N 2.201 122.551 120.400 -0.083 0.000 2.436 117 K HA 0.006 4.356 4.320 0.050 0.000 0.275 117 K C -0.410 176.219 176.600 0.048 0.000 0.999 117 K CA -0.158 56.122 56.287 -0.012 0.000 0.980 117 K CB 0.495 32.966 32.500 -0.049 0.000 0.919 117 K HN 0.097 nan 8.250 nan 0.000 0.484 118 D N 2.676 123.118 120.400 0.070 0.000 2.339 118 D HA 0.003 4.673 4.640 0.050 0.000 0.256 118 D C 0.074 176.404 176.300 0.050 0.000 1.214 118 D CA -0.015 54.032 54.000 0.078 0.000 0.877 118 D CB 0.865 41.716 40.800 0.085 0.000 1.111 118 D HN 0.600 nan 8.370 nan 0.000 0.478 119 E N 1.436 121.665 120.200 0.049 0.000 2.442 119 E HA -0.028 4.352 4.350 0.050 0.000 0.195 119 E C 1.087 177.705 176.600 0.029 0.000 1.030 119 E CA 0.584 57.004 56.400 0.033 0.000 0.869 119 E CB 0.464 30.184 29.700 0.034 0.000 0.857 119 E HN 0.609 nan 8.360 nan 0.000 0.505 120 T N -5.044 109.530 114.554 0.034 0.000 2.969 120 T HA 0.331 4.711 4.350 0.050 0.000 0.258 120 T C 1.515 176.231 174.700 0.026 0.000 0.962 120 T CA 0.415 62.532 62.100 0.028 0.000 0.903 120 T CB 1.078 69.963 68.868 0.029 0.000 1.177 120 T HN 0.178 nan 8.240 nan 0.000 0.511 121 G N 1.373 110.193 108.800 0.033 0.000 2.234 121 G HA2 -0.029 3.961 3.960 0.050 0.000 0.235 121 G HA3 -0.029 3.961 3.960 0.050 0.000 0.235 121 G C 0.673 175.592 174.900 0.032 0.000 0.997 121 G CA -0.006 45.112 45.100 0.030 0.000 0.623 121 G HN 1.521 nan 8.290 nan 0.000 0.514 122 A N 0.050 122.890 122.820 0.034 0.000 2.592 122 A HA 0.649 4.999 4.320 0.050 0.000 0.290 122 A C 0.312 177.922 177.584 0.042 0.000 0.998 122 A CA 1.054 53.111 52.037 0.033 0.000 0.983 122 A CB 0.158 19.171 19.000 0.023 0.000 1.240 122 A HN 0.538 nan 8.150 nan 0.000 0.535 123 E N 1.920 122.153 120.200 0.054 0.000 2.529 123 E HA 0.035 4.415 4.350 0.050 0.000 0.259 123 E C -1.518 175.123 176.600 0.068 0.000 0.966 123 E CA -1.089 55.349 56.400 0.064 0.000 0.937 123 E CB 0.830 30.579 29.700 0.081 0.000 0.923 123 E HN 0.256 nan 8.360 nan 0.000 0.468 124 P HA -0.004 nan 4.420 nan 0.000 0.255 124 P C -0.362 176.972 177.300 0.058 0.000 1.357 124 P CA 0.021 63.151 63.100 0.050 0.000 0.839 124 P CB -0.058 31.664 31.700 0.036 0.000 1.356 125 S N -0.722 115.032 115.700 0.090 0.000 2.579 125 S HA 0.370 4.870 4.470 0.050 0.000 0.275 125 S C 1.676 176.317 174.600 0.068 0.000 1.345 125 S CA -0.048 58.217 58.200 0.108 0.000 1.031 125 S CB 1.101 64.423 63.200 0.204 0.000 0.892 125 S HN 0.112 nan 8.310 nan 0.000 0.529 126 A N 1.957 124.748 122.820 -0.048 0.000 1.917 126 A HA -0.091 4.259 4.320 0.050 0.000 0.219 126 A C 1.723 179.254 177.584 -0.089 0.000 1.182 126 A CA 1.520 53.447 52.037 -0.184 0.000 0.633 126 A CB -1.250 17.477 19.000 -0.454 0.000 0.819 126 A HN 1.001 nan 8.150 nan 0.000 0.448 127 W N -0.572 120.831 121.300 0.172 0.000 2.381 127 W HA 0.059 4.748 4.660 0.049 0.000 0.301 127 W C 2.770 179.432 176.519 0.239 0.000 1.205 127 W CA 0.915 58.395 57.345 0.224 0.000 1.285 127 W CB -0.232 29.353 29.460 0.208 0.000 1.133 127 W HN 0.364 nan 8.180 nan 0.000 0.521 128 A N 0.059 123.100 122.820 0.369 0.000 1.897 128 A HA -0.159 4.191 4.320 0.050 0.000 0.215 128 A C 1.894 179.599 177.584 0.201 0.000 1.181 128 A CA 1.537 53.724 52.037 0.250 0.000 0.620 128 A CB -0.815 18.291 19.000 0.176 0.000 0.821 128 A HN 0.246 nan 8.150 nan 0.000 0.443 129 M N -1.462 118.240 119.600 0.171 0.000 2.108 129 M HA -0.196 4.314 4.480 0.050 0.000 0.261 129 M C 2.224 178.624 176.300 0.167 0.000 1.066 129 M CA 1.868 57.245 55.300 0.127 0.000 1.107 129 M CB -0.352 32.300 32.600 0.087 0.000 1.356 129 M HN 0.816 nan 8.290 nan 0.000 0.406 130 W N 1.170 122.508 121.300 0.063 0.000 2.354 130 W HA -0.191 4.498 4.660 0.048 0.000 0.315 130 W C 1.832 178.452 176.519 0.170 0.000 1.206 130 W CA 2.013 59.402 57.345 0.074 0.000 1.290 130 W CB -0.658 28.816 29.460 0.023 0.000 1.152 130 W HN 0.166 nan 8.180 nan 0.000 0.489 131 T N 1.458 116.130 114.554 0.197 0.000 2.665 131 T HA -0.244 4.136 4.350 0.050 0.000 0.268 131 T C 1.889 176.656 174.700 0.111 0.000 1.035 131 T CA 2.162 64.350 62.100 0.147 0.000 1.151 131 T CB -0.403 68.609 68.868 0.240 0.000 0.862 131 T HN 0.193 nan 8.240 nan 0.000 0.438 132 R N 0.743 121.291 120.500 0.080 0.000 2.075 132 R HA 0.069 4.439 4.340 0.050 0.000 0.232 132 R C 2.818 179.098 176.300 -0.033 0.000 1.126 132 R CA 1.283 57.406 56.100 0.039 0.000 0.963 132 R CB -0.440 29.882 30.300 0.037 0.000 0.858 132 R HN 0.375 nan 8.270 nan 0.000 0.435 133 A N 0.337 123.110 122.820 -0.078 0.000 1.929 133 A HA -0.173 4.177 4.320 0.050 0.000 0.216 133 A C 1.872 179.306 177.584 -0.249 0.000 1.176 133 A CA 0.851 52.804 52.037 -0.141 0.000 0.628 133 A CB -0.749 18.188 19.000 -0.104 0.000 0.816 133 A HN 0.589 nan 8.150 nan 0.000 0.444 134 W N 1.411 122.333 121.300 -0.630 0.000 2.335 134 W HA -0.202 4.488 4.660 0.050 0.000 0.311 134 W C 2.095 178.377 176.519 -0.395 0.000 1.213 134 W CA 2.771 59.672 57.345 -0.739 0.000 1.274 134 W CB -0.620 28.218 29.460 -1.036 0.000 1.148 134 W HN 0.262 nan 8.180 nan 0.000 0.498 135 T N 0.862 115.326 114.554 -0.150 0.000 2.720 135 T HA -0.245 4.135 4.350 0.050 0.000 0.268 135 T C 1.931 176.417 174.700 -0.357 0.000 1.037 135 T CA 2.146 64.077 62.100 -0.281 0.000 1.144 135 T CB -0.994 67.893 68.868 0.032 0.000 0.864 135 T HN 0.310 nan 8.240 nan 0.000 0.444 136 A N 1.517 124.180 122.820 -0.261 0.000 1.933 136 A HA -0.124 4.225 4.320 0.050 0.000 0.218 136 A C 2.228 179.622 177.584 -0.318 0.000 1.175 136 A CA 1.489 53.384 52.037 -0.237 0.000 0.628 136 A CB -0.457 18.442 19.000 -0.169 0.000 0.814 136 A HN 0.572 nan 8.150 nan 0.000 0.444 137 E N -0.446 119.531 120.200 -0.373 0.000 2.072 137 E HA -0.151 4.228 4.350 0.050 0.000 0.191 137 E C 1.893 178.145 176.600 -0.580 0.000 0.985 137 E CA 0.950 57.120 56.400 -0.384 0.000 0.801 137 E CB -0.128 29.462 29.700 -0.183 0.000 0.750 137 E HN 0.517 nan 8.360 nan 0.000 0.452 138 E N 0.947 120.674 120.200 -0.788 0.000 2.153 138 E HA -0.182 4.198 4.350 0.050 0.000 0.194 138 E C 1.776 177.988 176.600 -0.647 0.000 0.988 138 E CA 0.717 56.515 56.400 -1.002 0.000 0.811 138 E CB -0.321 28.759 29.700 -1.033 0.000 0.746 138 E HN 0.168 nan 8.360 nan 0.000 0.466 139 N N 1.291 119.735 118.700 -0.426 0.000 2.205 139 N HA -0.164 4.606 4.740 0.050 0.000 0.186 139 N C 1.656 177.071 175.510 -0.158 0.000 1.015 139 N CA 1.056 53.963 53.050 -0.237 0.000 0.862 139 N CB 0.027 38.397 38.487 -0.194 0.000 0.986 139 N HN 0.056 nan 8.380 nan 0.000 0.429 140 R N -1.082 119.291 120.500 -0.211 0.000 2.120 140 R HA -0.082 4.288 4.340 0.050 0.000 0.234 140 R C 1.884 178.310 176.300 0.209 0.000 1.123 140 R CA 1.483 57.533 56.100 -0.084 0.000 0.975 140 R CB -0.474 29.587 30.300 -0.399 0.000 0.866 140 R HN 0.623 nan 8.270 nan 0.000 0.446 141 H N -0.954 118.163 119.070 0.078 0.000 2.293 141 H HA -0.047 4.541 4.556 0.052 0.000 0.300 141 H C 2.355 177.742 175.328 0.097 0.000 1.082 141 H CA 0.611 56.740 56.048 0.135 0.000 1.308 141 H CB -0.118 29.702 29.762 0.096 0.000 1.375 141 H HN 0.358 nan 8.280 nan 0.000 0.495 142 G N 0.770 109.683 108.800 0.189 0.000 2.418 142 G HA2 -0.271 3.719 3.960 0.050 0.000 0.217 142 G HA3 -0.271 3.719 3.960 0.050 0.000 0.217 142 G C 1.098 176.061 174.900 0.105 0.000 1.158 142 G CA 1.161 46.333 45.100 0.120 0.000 0.771 142 G HN 0.292 nan 8.290 nan 0.000 0.545 143 D N 0.038 120.494 120.400 0.094 0.000 2.106 143 D HA -0.127 4.542 4.640 0.050 0.000 0.191 143 D C 2.361 178.748 176.300 0.145 0.000 0.997 143 D CA 0.790 54.845 54.000 0.092 0.000 0.834 143 D CB -0.461 40.381 40.800 0.070 0.000 0.956 143 D HN 0.194 nan 8.370 nan 0.000 0.448 144 L N 0.493 121.837 121.223 0.202 0.000 1.989 144 L HA -0.113 4.256 4.340 0.050 0.000 0.211 144 L C 2.173 179.169 176.870 0.210 0.000 1.071 144 L CA 1.530 56.510 54.840 0.233 0.000 0.749 144 L CB -0.749 41.477 42.059 0.279 0.000 0.890 144 L HN 0.083 nan 8.230 nan 0.000 0.431 145 L N -0.255 121.070 121.223 0.171 0.000 2.083 145 L HA -0.223 4.147 4.340 0.050 0.000 0.209 145 L C 2.519 179.517 176.870 0.213 0.000 1.083 145 L CA 1.441 56.388 54.840 0.179 0.000 0.752 145 L CB -0.924 41.207 42.059 0.120 0.000 0.899 145 L HN 0.491 nan 8.230 nan 0.000 0.433 146 N N 0.989 119.783 118.700 0.156 0.000 2.043 146 N HA -0.229 4.541 4.740 0.050 0.000 0.193 146 N C 1.828 177.447 175.510 0.181 0.000 1.037 146 N CA 1.803 54.932 53.050 0.132 0.000 0.851 146 N CB 0.082 38.614 38.487 0.075 0.000 1.027 146 N HN 0.224 nan 8.380 nan 0.000 0.422 147 K N -0.674 119.840 120.400 0.190 0.000 2.103 147 K HA -0.105 4.245 4.320 0.050 0.000 0.204 147 K C 2.006 178.767 176.600 0.269 0.000 1.052 147 K CA 0.748 57.169 56.287 0.223 0.000 0.945 147 K CB -0.416 32.197 32.500 0.188 0.000 0.722 147 K HN 0.255 nan 8.250 nan 0.000 0.443 148 Y N 1.215 121.624 120.300 0.183 0.000 2.097 148 Y HA -0.243 4.339 4.550 0.054 0.000 0.282 148 Y C 1.570 177.585 175.900 0.191 0.000 1.152 148 Y CA 1.600 59.806 58.100 0.177 0.000 1.136 148 Y CB -0.235 38.316 38.460 0.151 0.000 0.975 148 Y HN -0.067 nan 8.280 nan 0.000 0.498 149 L N -1.063 120.259 121.223 0.165 0.000 2.046 149 L HA -0.246 4.124 4.340 0.050 0.000 0.208 149 L C 2.398 179.274 176.870 0.009 0.000 1.077 149 L CA 1.792 56.690 54.840 0.097 0.000 0.747 149 L CB -0.920 41.256 42.059 0.196 0.000 0.896 149 L HN 0.368 nan 8.230 nan 0.000 0.432 150 Y N 0.813 121.100 120.300 -0.022 0.000 2.097 150 Y HA -0.291 4.288 4.550 0.048 0.000 0.282 150 Y C 2.329 178.194 175.900 -0.058 0.000 1.152 150 Y CA 1.758 59.845 58.100 -0.021 0.000 1.136 150 Y CB -0.287 38.182 38.460 0.016 0.000 0.975 150 Y HN -0.006 nan 8.280 nan 0.000 0.498 151 L N 0.054 121.223 121.223 -0.091 0.000 2.141 151 L HA -0.186 4.183 4.340 0.050 0.000 0.209 151 L C 2.749 179.449 176.870 -0.283 0.000 1.094 151 L CA 1.324 56.043 54.840 -0.202 0.000 0.763 151 L CB -0.899 41.136 42.059 -0.039 0.000 0.908 151 L HN 0.414 nan 8.230 nan 0.000 0.437 152 S N 0.167 115.657 115.700 -0.350 0.000 2.400 152 S HA -0.163 4.336 4.470 0.050 0.000 0.232 152 S C 1.808 176.263 174.600 -0.241 0.000 1.025 152 S CA 1.005 59.008 58.200 -0.328 0.000 0.993 152 S CB -0.749 62.239 63.200 -0.354 0.000 0.808 152 S HN 0.574 nan 8.310 nan 0.000 0.478 153 G N 1.226 109.881 108.800 -0.242 0.000 2.166 153 G HA2 -0.272 3.718 3.960 0.050 0.000 0.260 153 G HA3 -0.272 3.718 3.960 0.050 0.000 0.260 153 G C 0.873 175.688 174.900 -0.143 0.000 0.986 153 G CA 0.487 45.479 45.100 -0.179 0.000 0.683 153 G HN 0.513 nan 8.290 nan 0.000 0.527 154 R N -0.667 119.674 120.500 -0.265 0.000 2.334 154 R HA 0.330 4.700 4.340 0.050 0.000 0.212 154 R C 1.025 177.195 176.300 -0.218 0.000 0.897 154 R CA 1.147 57.009 56.100 -0.396 0.000 1.056 154 R CB 0.466 30.082 30.300 -1.140 0.000 1.046 154 R HN 0.967 nan 8.270 nan 0.000 0.513 155 V N -2.254 117.588 119.914 -0.120 0.000 3.040 155 V HA 0.438 4.588 4.120 0.050 0.000 0.312 155 V C -0.693 175.229 176.094 -0.287 0.000 1.115 155 V CA -1.318 60.869 62.300 -0.188 0.000 0.998 155 V CB 2.773 34.529 31.823 -0.111 0.000 1.042 155 V HN -0.192 nan 8.190 nan 0.000 0.433 156 D N 3.155 123.150 120.400 -0.675 0.000 2.422 156 D HA 0.266 4.935 4.640 0.050 0.000 0.227 156 D C 1.046 177.264 176.300 -0.136 0.000 1.190 156 D CA -0.359 53.328 54.000 -0.522 0.000 0.905 156 D CB 1.234 41.581 40.800 -0.756 0.000 1.034 156 D HN 0.520 nan 8.370 nan 0.000 0.507 157 M N 2.740 122.329 119.600 -0.018 0.000 2.159 157 M HA -0.122 4.388 4.480 0.050 0.000 0.263 157 M C 1.963 178.288 176.300 0.041 0.000 1.063 157 M CA 1.089 56.412 55.300 0.038 0.000 1.110 157 M CB -0.693 31.988 32.600 0.134 0.000 1.374 157 M HN 0.441 nan 8.290 nan 0.000 0.411 158 R N 0.268 120.799 120.500 0.051 0.000 2.081 158 R HA -0.143 4.226 4.340 0.050 0.000 0.235 158 R C 2.121 178.451 176.300 0.050 0.000 1.131 158 R CA 1.160 57.291 56.100 0.051 0.000 0.960 158 R CB 0.124 30.460 30.300 0.060 0.000 0.856 158 R HN 0.160 nan 8.270 nan 0.000 0.436 159 K N 0.413 120.846 120.400 0.056 0.000 2.148 159 K HA -0.079 4.270 4.320 0.050 0.000 0.204 159 K C 2.045 178.750 176.600 0.174 0.000 1.050 159 K CA 1.010 57.364 56.287 0.110 0.000 0.942 159 K CB -0.160 32.409 32.500 0.114 0.000 0.724 159 K HN 0.301 nan 8.250 nan 0.000 0.446 160 I N 0.935 121.562 120.570 0.094 0.000 2.252 160 I HA -0.257 3.943 4.170 0.050 0.000 0.245 160 I C 2.109 178.227 176.117 0.000 0.000 1.102 160 I CA 1.275 62.556 61.300 -0.031 0.000 1.385 160 I CB -0.190 37.715 38.000 -0.157 0.000 1.064 160 I HN 0.190 nan 8.210 nan 0.000 0.414 161 E N 0.855 121.064 120.200 0.014 0.000 2.077 161 E HA -0.236 4.144 4.350 0.050 0.000 0.193 161 E C 2.167 178.773 176.600 0.011 0.000 0.989 161 E CA 1.209 57.613 56.400 0.007 0.000 0.800 161 E CB 0.025 29.730 29.700 0.007 0.000 0.746 161 E HN 0.369 nan 8.360 nan 0.000 0.452 162 K N -0.088 120.331 120.400 0.032 0.000 2.063 162 K HA -0.123 4.227 4.320 0.050 0.000 0.208 162 K C 2.257 178.929 176.600 0.120 0.000 1.048 162 K CA 1.713 58.013 56.287 0.021 0.000 0.928 162 K CB -0.171 32.367 32.500 0.062 0.000 0.713 162 K HN 0.088 nan 8.250 nan 0.000 0.442 163 T N 1.672 116.351 114.554 0.208 0.000 2.746 163 T HA -0.112 4.267 4.350 0.050 0.000 0.267 163 T C 1.912 176.732 174.700 0.200 0.000 1.039 163 T CA 1.199 63.473 62.100 0.290 0.000 1.142 163 T CB -0.223 68.871 68.868 0.377 0.000 0.866 163 T HN 0.138 nan 8.240 nan 0.000 0.444 164 I N 0.914 121.538 120.570 0.091 0.000 2.226 164 I HA -0.228 3.972 4.170 0.050 0.000 0.245 164 I C 2.902 179.043 176.117 0.039 0.000 1.100 164 I CA 1.399 62.725 61.300 0.044 0.000 1.374 164 I CB -0.427 37.571 38.000 -0.003 0.000 1.057 164 I HN 0.283 nan 8.210 nan 0.000 0.413 165 Q N 0.130 119.933 119.800 0.004 0.000 2.084 165 Q HA -0.237 4.133 4.340 0.050 0.000 0.202 165 Q C 2.343 178.333 176.000 -0.017 0.000 0.978 165 Q CA 1.844 57.616 55.803 -0.051 0.000 0.844 165 Q CB -0.097 28.559 28.738 -0.137 0.000 0.898 165 Q HN 0.429 nan 8.270 nan 0.000 0.426 166 Y N 0.194 120.530 120.300 0.060 0.000 2.128 166 Y HA -0.268 4.312 4.550 0.049 0.000 0.284 166 Y C 2.092 178.036 175.900 0.073 0.000 1.154 166 Y CA 1.285 59.443 58.100 0.098 0.000 1.149 166 Y CB -0.547 38.017 38.460 0.173 0.000 0.976 166 Y HN 0.224 nan 8.280 nan 0.000 0.505 167 L N 0.038 121.399 121.223 0.229 0.000 2.017 167 L HA -0.194 4.176 4.340 0.050 0.000 0.208 167 L C 2.115 179.021 176.870 0.059 0.000 1.073 167 L CA 1.702 56.618 54.840 0.127 0.000 0.745 167 L CB -0.864 41.261 42.059 0.109 0.000 0.894 167 L HN 0.210 nan 8.230 nan 0.000 0.432 168 I N -0.635 119.954 120.570 0.032 0.000 2.226 168 I HA -0.220 3.979 4.170 0.050 0.000 0.245 168 I C 2.459 178.579 176.117 0.005 0.000 1.100 168 I CA 1.267 62.561 61.300 -0.011 0.000 1.374 168 I CB -1.109 36.870 38.000 -0.035 0.000 1.057 168 I HN 0.430 nan 8.210 nan 0.000 0.413 169 G N -0.148 108.671 108.800 0.030 0.000 2.422 169 G HA2 -0.220 3.770 3.960 0.050 0.000 0.218 169 G HA3 -0.220 3.770 3.960 0.050 0.000 0.218 169 G C 1.770 176.697 174.900 0.045 0.000 1.146 169 G CA 0.959 46.082 45.100 0.038 0.000 0.769 169 G HN 0.347 nan 8.290 nan 0.000 0.547 170 S N -0.116 115.620 115.700 0.060 0.000 2.406 170 S HA 0.301 4.801 4.470 0.050 0.000 0.228 170 S C 1.677 176.274 174.600 -0.005 0.000 1.020 170 S CA 1.041 59.257 58.200 0.025 0.000 0.965 170 S CB -0.345 62.862 63.200 0.013 0.000 0.798 170 S HN 1.224 nan 8.310 nan 0.000 0.488 171 G N 1.761 110.560 108.800 -0.001 0.000 2.562 171 G HA2 -0.254 3.736 3.960 0.050 0.000 0.250 171 G HA3 -0.254 3.736 3.960 0.050 0.000 0.250 171 G C -0.370 174.532 174.900 0.004 0.000 1.269 171 G CA 0.179 45.281 45.100 0.004 0.000 0.919 171 G HN 0.713 nan 8.290 nan 0.000 0.574 172 M N -2.039 117.597 119.600 0.059 0.000 2.569 172 M HA 0.775 5.285 4.480 0.050 0.000 0.279 172 M C -1.844 174.578 176.300 0.204 0.000 1.253 172 M CA -0.784 54.613 55.300 0.162 0.000 0.867 172 M CB 2.614 35.364 32.600 0.250 0.000 1.727 172 M HN 0.454 nan 8.290 nan 0.000 0.467 173 D N 2.229 122.872 120.400 0.404 0.000 2.513 173 D HA 0.375 5.045 4.640 0.050 0.000 0.295 173 D C 0.258 176.525 176.300 -0.055 0.000 1.202 173 D CA -0.394 53.685 54.000 0.133 0.000 0.849 173 D CB 0.431 41.325 40.800 0.157 0.000 1.116 173 D HN 0.754 nan 8.370 nan 0.000 0.502 174 I N -1.569 118.924 120.570 -0.129 0.000 3.684 174 I HA 0.151 4.351 4.170 0.050 0.000 0.304 174 I C 0.281 176.271 176.117 -0.212 0.000 1.278 174 I CA -0.136 61.005 61.300 -0.264 0.000 1.272 174 I CB -0.005 37.654 38.000 -0.569 0.000 1.029 174 I HN -0.102 nan 8.210 nan 0.000 0.458 175 K N 1.094 121.410 120.400 -0.140 0.000 3.129 175 K HA -0.171 4.179 4.320 0.050 0.000 0.273 175 K C 1.043 177.586 176.600 -0.095 0.000 1.123 175 K CA 0.960 57.192 56.287 -0.092 0.000 0.800 175 K CB -2.574 29.890 32.500 -0.059 0.000 1.238 175 K HN 0.774 nan 8.250 nan 0.000 0.492 176 S N -0.951 114.663 115.700 -0.143 0.000 2.603 176 S HA 0.042 4.542 4.470 0.050 0.000 0.220 176 S C 0.853 175.394 174.600 -0.097 0.000 0.967 176 S CA 0.558 58.684 58.200 -0.124 0.000 0.920 176 S CB 0.061 63.149 63.200 -0.186 0.000 0.773 176 S HN 0.445 nan 8.310 nan 0.000 0.529 177 E N 1.904 122.053 120.200 -0.085 0.000 3.304 177 E HA -0.298 4.082 4.350 0.050 0.000 0.365 177 E C 0.129 176.679 176.600 -0.084 0.000 1.512 177 E CA 1.592 57.950 56.400 -0.070 0.000 1.642 177 E CB -1.151 28.518 29.700 -0.053 0.000 1.738 177 E HN 0.703 nan 8.360 nan 0.000 0.483 178 N N 0.621 119.273 118.700 -0.081 0.000 2.234 178 N HA 0.099 4.869 4.740 0.050 0.000 0.227 178 N C -0.733 174.698 175.510 -0.132 0.000 1.151 178 N CA 0.323 53.312 53.050 -0.101 0.000 0.865 178 N CB 1.159 39.600 38.487 -0.076 0.000 1.066 178 N HN 0.168 nan 8.380 nan 0.000 0.515 179 S N 1.905 117.532 115.700 -0.122 0.000 2.438 179 S HA 0.344 4.844 4.470 0.050 0.000 0.293 179 S C -1.502 172.948 174.600 -0.249 0.000 1.141 179 S CA -1.483 56.655 58.200 -0.104 0.000 1.080 179 S CB 1.240 64.439 63.200 -0.001 0.000 0.978 179 S HN 0.034 nan 8.310 nan 0.000 0.479 180 P HA -0.073 nan 4.420 nan 0.000 0.221 180 P C 0.593 177.514 177.300 -0.633 0.000 1.150 180 P CA 0.977 63.537 63.100 -0.900 0.000 0.800 180 P CB -0.025 30.823 31.700 -1.420 0.000 0.787 181 Y N 0.497 120.679 120.300 -0.198 0.000 2.089 181 Y HA -0.152 4.428 4.550 0.050 0.000 0.282 181 Y C 2.797 178.669 175.900 -0.046 0.000 1.139 181 Y CA 1.223 59.295 58.100 -0.046 0.000 1.123 181 Y CB -1.526 36.927 38.460 -0.011 0.000 0.980 181 Y HN -0.236 nan 8.280 nan 0.000 0.493 182 L N -0.806 120.485 121.223 0.114 0.000 2.012 182 L HA -0.217 4.153 4.340 0.050 0.000 0.210 182 L C 2.685 179.585 176.870 0.049 0.000 1.073 182 L CA 1.468 56.357 54.840 0.082 0.000 0.748 182 L CB -1.344 40.734 42.059 0.032 0.000 0.891 182 L HN 0.394 nan 8.230 nan 0.000 0.431 183 G N -0.183 108.552 108.800 -0.109 0.000 2.446 183 G HA2 -0.264 3.726 3.960 0.050 0.000 0.217 183 G HA3 -0.264 3.726 3.960 0.050 0.000 0.217 183 G C 1.317 176.232 174.900 0.025 0.000 1.168 183 G CA 0.556 45.568 45.100 -0.147 0.000 0.771 183 G HN 0.161 nan 8.290 nan 0.000 0.551 184 F N 0.700 120.647 119.950 -0.006 0.000 2.206 184 F HA 0.218 4.775 4.527 0.050 0.000 0.298 184 F C 2.595 178.449 175.800 0.090 0.000 1.090 184 F CA -0.372 57.652 58.000 0.039 0.000 1.323 184 F CB -0.660 38.373 39.000 0.056 0.000 1.028 184 F HN 0.070 nan 8.300 nan 0.000 0.492 185 I N -1.230 119.498 120.570 0.265 0.000 2.179 185 I HA -0.363 3.837 4.170 0.050 0.000 0.242 185 I C 2.461 178.794 176.117 0.360 0.000 1.088 185 I CA 1.522 62.986 61.300 0.273 0.000 1.357 185 I CB -0.626 37.483 38.000 0.181 0.000 1.051 185 I HN 0.071 nan 8.210 nan 0.000 0.409 186 Y N 1.656 122.062 120.300 0.175 0.000 2.128 186 Y HA -0.338 4.243 4.550 0.051 0.000 0.284 186 Y C 2.680 178.653 175.900 0.122 0.000 1.154 186 Y CA 2.411 60.589 58.100 0.130 0.000 1.149 186 Y CB -0.535 37.948 38.460 0.040 0.000 0.976 186 Y HN 0.080 nan 8.280 nan 0.000 0.505 187 T N -0.570 114.074 114.554 0.150 0.000 2.821 187 T HA -0.165 4.214 4.350 0.050 0.000 0.267 187 T C 2.048 176.720 174.700 -0.047 0.000 1.046 187 T CA 1.468 63.499 62.100 -0.115 0.000 1.139 187 T CB -0.429 68.097 68.868 -0.571 0.000 0.871 187 T HN 0.345 nan 8.240 nan 0.000 0.454 188 S N 1.104 116.893 115.700 0.149 0.000 2.359 188 S HA -0.084 4.416 4.470 0.050 0.000 0.224 188 S C 1.622 176.330 174.600 0.180 0.000 1.035 188 S CA 1.043 59.408 58.200 0.274 0.000 1.018 188 S CB -0.516 62.979 63.200 0.491 0.000 0.876 188 S HN 0.446 nan 8.310 nan 0.000 0.448 189 F N 2.065 122.028 119.950 0.022 0.000 2.075 189 F HA -0.115 4.443 4.527 0.051 0.000 0.297 189 F C 2.638 178.363 175.800 -0.126 0.000 1.113 189 F CA 1.692 59.654 58.000 -0.064 0.000 1.218 189 F CB -0.526 38.415 39.000 -0.098 0.000 0.984 189 F HN 0.089 nan 8.300 nan 0.000 0.472 190 Q N 0.543 120.380 119.800 0.061 0.000 2.172 190 Q HA -0.130 4.240 4.340 0.050 0.000 0.200 190 Q C 2.012 178.028 176.000 0.027 0.000 0.964 190 Q CA 1.496 57.271 55.803 -0.046 0.000 0.855 190 Q CB -0.392 28.130 28.738 -0.360 0.000 0.918 190 Q HN 0.367 nan 8.270 nan 0.000 0.444 191 E N -0.150 120.102 120.200 0.086 0.000 2.150 191 E HA -0.173 4.207 4.350 0.050 0.000 0.193 191 E C 1.933 178.630 176.600 0.162 0.000 0.985 191 E CA 0.754 57.272 56.400 0.196 0.000 0.814 191 E CB -0.113 29.780 29.700 0.321 0.000 0.752 191 E HN 0.323 nan 8.360 nan 0.000 0.466 192 R N 0.540 121.086 120.500 0.075 0.000 2.092 192 R HA -0.062 4.308 4.340 0.050 0.000 0.231 192 R C 2.267 178.588 176.300 0.034 0.000 1.119 192 R CA 1.194 57.318 56.100 0.040 0.000 0.970 192 R CB -0.125 30.082 30.300 -0.155 0.000 0.864 192 R HN 0.112 nan 8.270 nan 0.000 0.440 193 A N 0.146 122.946 122.820 -0.034 0.000 1.883 193 A HA -0.205 4.145 4.320 0.050 0.000 0.217 193 A C 2.210 179.640 177.584 -0.256 0.000 1.186 193 A CA 2.222 54.163 52.037 -0.160 0.000 0.624 193 A CB -1.141 17.729 19.000 -0.216 0.000 0.822 193 A HN 0.628 nan 8.150 nan 0.000 0.444 194 T N -3.145 111.341 114.554 -0.113 0.000 2.821 194 T HA -0.161 4.219 4.350 0.050 0.000 0.267 194 T C 1.719 176.420 174.700 0.001 0.000 1.046 194 T CA 1.478 63.513 62.100 -0.108 0.000 1.139 194 T CB -0.535 68.377 68.868 0.074 0.000 0.871 194 T HN 0.367 nan 8.240 nan 0.000 0.454 195 F N 2.416 122.357 119.950 -0.015 0.000 2.095 195 F HA 0.062 4.616 4.527 0.044 0.000 0.298 195 F C 1.963 177.748 175.800 -0.024 0.000 1.104 195 F CA 0.546 58.553 58.000 0.012 0.000 1.232 195 F CB -0.675 38.318 39.000 -0.012 0.000 0.987 195 F HN 0.136 nan 8.300 nan 0.000 0.475 196 I N -0.718 119.689 120.570 -0.272 0.000 2.226 196 I HA -0.313 3.887 4.170 0.050 0.000 0.245 196 I C 2.765 178.760 176.117 -0.203 0.000 1.100 196 I CA 1.557 62.658 61.300 -0.332 0.000 1.374 196 I CB -0.833 37.109 38.000 -0.097 0.000 1.057 196 I HN 0.231 nan 8.210 nan 0.000 0.413 197 S N -0.084 115.512 115.700 -0.174 0.000 2.356 197 S HA -0.247 4.253 4.470 0.050 0.000 0.223 197 S C 1.969 176.461 174.600 -0.180 0.000 1.032 197 S CA 1.639 59.729 58.200 -0.184 0.000 1.005 197 S CB -0.387 62.623 63.200 -0.317 0.000 0.867 197 S HN 0.496 nan 8.310 nan 0.000 0.449 198 H N 0.249 119.264 119.070 -0.092 0.000 2.389 198 H HA 0.141 4.726 4.556 0.049 0.000 0.299 198 H C 2.422 177.677 175.328 -0.120 0.000 1.081 198 H CA 1.017 57.009 56.048 -0.094 0.000 1.345 198 H CB -0.188 29.530 29.762 -0.073 0.000 1.393 198 H HN 0.501 nan 8.280 nan 0.000 0.520 199 A N 1.169 123.943 122.820 -0.077 0.000 1.902 199 A HA -0.218 4.131 4.320 0.050 0.000 0.217 199 A C 2.054 179.574 177.584 -0.105 0.000 1.181 199 A CA 1.775 53.721 52.037 -0.152 0.000 0.623 199 A CB -0.266 18.510 19.000 -0.372 0.000 0.818 199 A HN 0.379 nan 8.150 nan 0.000 0.443 200 N N -0.328 118.310 118.700 -0.104 0.000 2.142 200 N HA -0.090 4.679 4.740 0.050 0.000 0.186 200 N C 1.722 177.231 175.510 -0.002 0.000 1.023 200 N CA 1.877 54.891 53.050 -0.061 0.000 0.852 200 N CB -0.760 37.692 38.487 -0.058 0.000 0.998 200 N HN 0.487 nan 8.380 nan 0.000 0.424 201 T N 0.999 115.559 114.554 0.010 0.000 2.821 201 T HA -0.026 4.354 4.350 0.050 0.000 0.267 201 T C 1.975 176.767 174.700 0.153 0.000 1.046 201 T CA 1.211 63.359 62.100 0.080 0.000 1.139 201 T CB -0.290 68.565 68.868 -0.021 0.000 0.871 201 T HN 0.310 nan 8.240 nan 0.000 0.454 202 A N 1.711 124.559 122.820 0.048 0.000 1.883 202 A HA -0.157 4.193 4.320 0.050 0.000 0.217 202 A C 2.247 179.827 177.584 -0.006 0.000 1.186 202 A CA 1.927 53.965 52.037 0.001 0.000 0.624 202 A CB -0.572 18.405 19.000 -0.038 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.444 203 K N -0.618 119.774 120.400 -0.013 0.000 2.032 203 K HA -0.118 4.232 4.320 0.050 0.000 0.209 203 K C 1.922 178.500 176.600 -0.036 0.000 1.048 203 K CA 1.611 57.877 56.287 -0.035 0.000 0.927 203 K CB -0.322 32.147 32.500 -0.052 0.000 0.712 203 K HN 0.498 nan 8.250 nan 0.000 0.441 204 L N 0.009 121.241 121.223 0.016 0.000 2.056 204 L HA -0.159 4.210 4.340 0.050 0.000 0.207 204 L C 2.539 179.372 176.870 -0.062 0.000 1.078 204 L CA 1.166 56.005 54.840 -0.001 0.000 0.749 204 L CB -0.495 41.725 42.059 0.269 0.000 0.901 204 L HN 0.253 nan 8.230 nan 0.000 0.433 205 A N -0.390 122.416 122.820 -0.024 0.000 1.883 205 A HA -0.321 4.029 4.320 0.050 0.000 0.217 205 A C 2.214 179.733 177.584 -0.108 0.000 1.186 205 A CA 2.121 54.074 52.037 -0.139 0.000 0.624 205 A CB -0.621 18.326 19.000 -0.087 0.000 0.822 205 A HN 0.401 nan 8.150 nan 0.000 0.444 206 Q N -0.647 119.096 119.800 -0.096 0.000 2.084 206 Q HA -0.224 4.146 4.340 0.050 0.000 0.202 206 Q C 1.837 177.769 176.000 -0.112 0.000 0.978 206 Q CA 2.461 58.203 55.803 -0.101 0.000 0.844 206 Q CB -0.638 28.052 28.738 -0.082 0.000 0.898 206 Q HN 0.858 nan 8.270 nan 0.000 0.426 207 H N -1.108 117.814 119.070 -0.247 0.000 2.353 207 H HA -0.181 4.403 4.556 0.046 0.000 0.298 207 H C 0.901 176.014 175.328 -0.357 0.000 1.103 207 H CA 2.228 58.063 56.048 -0.356 0.000 1.293 207 H CB -0.324 29.112 29.762 -0.544 0.000 1.372 207 H HN 0.463 nan 8.280 nan 0.000 0.501 208 Y N -0.803 119.374 120.300 -0.205 0.000 2.502 208 Y HA 0.158 4.739 4.550 0.051 0.000 0.295 208 Y C 1.756 177.540 175.900 -0.194 0.000 1.193 208 Y CA 0.070 58.024 58.100 -0.243 0.000 1.295 208 Y CB 0.430 38.761 38.460 -0.216 0.000 1.059 208 Y HN 0.504 nan 8.280 nan 0.000 0.514 209 G N 0.458 109.210 108.800 -0.080 0.000 2.132 209 G HA2 -0.262 3.727 3.960 0.050 0.000 0.234 209 G HA3 -0.262 3.727 3.960 0.050 0.000 0.234 209 G C -0.393 174.475 174.900 -0.053 0.000 0.989 209 G CA 0.088 45.146 45.100 -0.070 0.000 0.676 209 G HN 0.347 nan 8.290 nan 0.000 0.522 210 D N 0.710 121.071 120.400 -0.065 0.000 2.485 210 D HA 0.295 4.964 4.640 0.050 0.000 0.256 210 D C 1.720 177.939 176.300 -0.134 0.000 1.141 210 D CA -0.199 53.761 54.000 -0.066 0.000 0.942 210 D CB 0.192 40.965 40.800 -0.045 0.000 1.003 210 D HN 0.528 nan 8.370 nan 0.000 0.507 211 K N 1.670 121.971 120.400 -0.164 0.000 2.148 211 K HA -0.103 4.246 4.320 0.050 0.000 0.204 211 K C 1.225 177.524 176.600 -0.501 0.000 1.050 211 K CA 0.679 56.767 56.287 -0.332 0.000 0.942 211 K CB 0.273 32.603 32.500 -0.285 0.000 0.724 211 K HN 0.048 nan 8.250 nan 0.000 0.446 212 K N 0.542 120.806 120.400 -0.227 0.000 2.097 212 K HA -0.076 4.274 4.320 0.050 0.000 0.205 212 K C 2.089 178.627 176.600 -0.103 0.000 1.050 212 K CA 0.983 57.223 56.287 -0.078 0.000 0.938 212 K CB -0.160 32.383 32.500 0.070 0.000 0.718 212 K HN 0.046 nan 8.250 nan 0.000 0.442 213 L N 1.099 122.218 121.223 -0.173 0.000 2.093 213 L HA -0.043 4.327 4.340 0.050 0.000 0.208 213 L C 2.161 178.890 176.870 -0.235 0.000 1.085 213 L CA 1.568 56.225 54.840 -0.305 0.000 0.755 213 L CB -0.706 41.127 42.059 -0.376 0.000 0.904 213 L HN 0.119 nan 8.230 nan 0.000 0.435 214 A N -1.015 121.679 122.820 -0.211 0.000 1.892 214 A HA -0.300 4.050 4.320 0.050 0.000 0.218 214 A C 2.155 179.656 177.584 -0.137 0.000 1.188 214 A CA 2.136 54.070 52.037 -0.172 0.000 0.631 214 A CB -1.193 17.695 19.000 -0.188 0.000 0.822 214 A HN 0.723 nan 8.150 nan 0.000 0.447 215 H N -0.847 118.137 119.070 -0.144 0.000 2.387 215 H HA -0.053 4.501 4.556 -0.003 0.000 0.299 215 H C 2.018 177.050 175.328 -0.493 0.000 1.090 215 H CA 1.114 57.041 56.048 -0.203 0.000 1.332 215 H CB -0.154 29.598 29.762 -0.016 0.000 1.386 215 H HN 0.460 nan 8.280 nan 0.000 0.516 216 I N 0.192 120.548 120.570 -0.357 0.000 2.127 216 I HA -0.348 3.852 4.170 0.050 0.000 0.241 216 I C 2.335 178.136 176.117 -0.528 0.000 1.075 216 I CA 1.073 62.036 61.300 -0.561 0.000 1.334 216 I CB -0.274 37.514 38.000 -0.355 0.000 1.040 216 I HN 0.418 nan 8.210 nan 0.000 0.405 217 C N 0.738 119.830 119.300 -0.348 0.000 2.446 217 C HA -0.070 4.420 4.460 0.050 0.000 0.277 217 C C 2.966 177.796 174.990 -0.267 0.000 1.275 217 C CA 0.854 59.700 59.018 -0.287 0.000 1.727 217 C CB -1.785 25.883 27.740 -0.121 0.000 2.010 217 C HN 0.688 nan 8.230 nan 0.000 0.486 218 G N 0.508 109.174 108.800 -0.223 0.000 2.440 218 G HA2 -0.203 3.786 3.960 0.050 0.000 0.218 218 G HA3 -0.203 3.786 3.960 0.050 0.000 0.218 218 G C 1.796 176.536 174.900 -0.266 0.000 1.154 218 G CA 1.331 46.330 45.100 -0.169 0.000 0.767 218 G HN 0.554 nan 8.290 nan 0.000 0.552 219 S N 0.534 115.923 115.700 -0.517 0.000 2.355 219 S HA -0.039 4.461 4.470 0.050 0.000 0.222 219 S C 2.296 176.544 174.600 -0.585 0.000 1.031 219 S CA 0.976 58.716 58.200 -0.768 0.000 0.993 219 S CB -0.244 62.034 63.200 -1.537 0.000 0.859 219 S HN 0.384 nan 8.310 nan 0.000 0.453 220 I N 1.924 122.126 120.570 -0.613 0.000 2.208 220 I HA -0.240 3.960 4.170 0.050 0.000 0.245 220 I C 2.716 178.657 176.117 -0.294 0.000 1.097 220 I CA 1.146 62.120 61.300 -0.544 0.000 1.363 220 I CB -0.547 36.940 38.000 -0.855 0.000 1.051 220 I HN 0.261 nan 8.210 nan 0.000 0.413 221 A N 0.885 123.612 122.820 -0.155 0.000 1.940 221 A HA -0.256 4.094 4.320 0.050 0.000 0.219 221 A C 2.514 180.211 177.584 0.189 0.000 1.176 221 A CA 2.388 54.529 52.037 0.174 0.000 0.631 221 A CB -0.900 18.220 19.000 0.201 0.000 0.814 221 A HN 0.555 nan 8.150 nan 0.000 0.446 222 S N 0.022 115.745 115.700 0.038 0.000 2.402 222 S HA -0.181 4.318 4.470 0.050 0.000 0.229 222 S C 1.427 176.003 174.600 -0.041 0.000 1.021 222 S CA 1.470 59.667 58.200 -0.004 0.000 0.974 222 S CB -0.528 62.667 63.200 -0.008 0.000 0.800 222 S HN 0.481 nan 8.310 nan 0.000 0.484 223 D N 1.869 122.271 120.400 0.004 0.000 2.104 223 D HA -0.061 4.609 4.640 0.050 0.000 0.194 223 D C 2.085 178.210 176.300 -0.292 0.000 0.994 223 D CA 1.544 55.475 54.000 -0.115 0.000 0.830 223 D CB -0.403 40.488 40.800 0.152 0.000 0.959 223 D HN 0.654 nan 8.370 nan 0.000 0.452 224 E N 0.262 120.453 120.200 -0.015 0.000 2.106 224 E HA -0.146 4.234 4.350 0.050 0.000 0.192 224 E C 1.932 178.487 176.600 -0.074 0.000 0.984 224 E CA 0.683 57.162 56.400 0.131 0.000 0.806 224 E CB 0.054 29.932 29.700 0.297 0.000 0.750 224 E HN 0.176 nan 8.360 nan 0.000 0.458 225 K N 1.176 121.321 120.400 -0.425 0.000 2.026 225 K HA -0.205 4.144 4.320 0.050 0.000 0.208 225 K C 2.266 178.680 176.600 -0.311 0.000 1.048 225 K CA 1.314 57.131 56.287 -0.784 0.000 0.929 225 K CB 0.015 31.867 32.500 -1.080 0.000 0.713 225 K HN -0.080 nan 8.250 nan 0.000 0.439 226 R N -0.360 120.032 120.500 -0.180 0.000 2.066 226 R HA -0.134 4.236 4.340 0.050 0.000 0.232 226 R C 2.134 178.497 176.300 0.105 0.000 1.131 226 R CA 1.968 58.039 56.100 -0.047 0.000 0.955 226 R CB -0.271 30.025 30.300 -0.006 0.000 0.851 226 R HN 0.468 nan 8.270 nan 0.000 0.432 227 H N -0.811 118.402 119.070 0.239 0.000 2.319 227 H HA -0.091 4.496 4.556 0.053 0.000 0.299 227 H C 2.059 177.625 175.328 0.397 0.000 1.092 227 H CA 0.927 57.250 56.048 0.459 0.000 1.302 227 H CB -0.020 30.148 29.762 0.676 0.000 1.373 227 H HN 0.409 nan 8.280 nan 0.000 0.497 228 A N 0.471 123.516 122.820 0.374 0.000 1.902 228 A HA -0.198 4.152 4.320 0.050 0.000 0.217 228 A C 2.400 180.081 177.584 0.161 0.000 1.181 228 A CA 2.068 54.262 52.037 0.262 0.000 0.623 228 A CB -0.924 18.131 19.000 0.091 0.000 0.818 228 A HN 0.367 nan 8.150 nan 0.000 0.443 229 T N 0.234 114.798 114.554 0.016 0.000 2.708 229 T HA -0.033 4.346 4.350 0.050 0.000 0.266 229 T C 2.243 176.821 174.700 -0.203 0.000 1.037 229 T CA 1.669 63.717 62.100 -0.088 0.000 1.146 229 T CB -0.471 68.282 68.868 -0.191 0.000 0.865 229 T HN 0.611 nan 8.240 nan 0.000 0.435 230 A N 0.507 123.120 122.820 -0.345 0.000 1.858 230 A HA -0.090 4.260 4.320 0.050 0.000 0.216 230 A C 2.071 179.435 177.584 -0.368 0.000 1.190 230 A CA 1.495 53.232 52.037 -0.500 0.000 0.617 230 A CB -1.121 17.534 19.000 -0.575 0.000 0.827 230 A HN 0.539 nan 8.150 nan 0.000 0.443 231 Y N 0.759 121.004 120.300 -0.092 0.000 2.181 231 Y HA -0.161 4.418 4.550 0.049 0.000 0.288 231 Y C 2.982 178.916 175.900 0.058 0.000 1.146 231 Y CA 1.824 59.878 58.100 -0.076 0.000 1.164 231 Y CB -1.028 37.477 38.460 0.074 0.000 0.982 231 Y HN 0.287 nan 8.280 nan 0.000 0.515 232 T N -0.314 114.431 114.554 0.317 0.000 2.788 232 T HA -0.187 4.193 4.350 0.050 0.000 0.268 232 T C 1.923 176.865 174.700 0.405 0.000 1.044 232 T CA 1.423 63.805 62.100 0.471 0.000 1.139 232 T CB -0.155 68.909 68.868 0.327 0.000 0.867 232 T HN 0.233 nan 8.240 nan 0.000 0.454 233 K N 0.583 121.100 120.400 0.195 0.000 2.057 233 K HA -0.031 4.318 4.320 0.050 0.000 0.207 233 K C 2.197 178.949 176.600 0.254 0.000 1.049 233 K CA 1.130 57.536 56.287 0.199 0.000 0.931 233 K CB -0.292 32.271 32.500 0.105 0.000 0.714 233 K HN 0.316 nan 8.250 nan 0.000 0.440 234 I N 0.450 121.116 120.570 0.160 0.000 2.127 234 I HA -0.305 3.895 4.170 0.050 0.000 0.241 234 I C 2.172 178.279 176.117 -0.017 0.000 1.075 234 I CA 1.108 62.494 61.300 0.144 0.000 1.334 234 I CB -0.284 37.645 38.000 -0.118 0.000 1.040 234 I HN -0.030 nan 8.210 nan 0.000 0.405 235 V N 0.574 120.437 119.914 -0.084 0.000 2.407 235 V HA -0.295 3.854 4.120 0.050 0.000 0.248 235 V C 2.476 178.269 176.094 -0.502 0.000 1.055 235 V CA 2.039 64.093 62.300 -0.411 0.000 1.049 235 V CB -0.740 30.551 31.823 -0.887 0.000 0.662 235 V HN 0.491 nan 8.190 nan 0.000 0.455 236 E N 0.461 120.535 120.200 -0.209 0.000 2.070 236 E HA -0.350 4.030 4.350 0.050 0.000 0.197 236 E C 2.224 178.770 176.600 -0.091 0.000 1.004 236 E CA 1.956 58.348 56.400 -0.013 0.000 0.805 236 E CB -0.058 29.772 29.700 0.216 0.000 0.744 236 E HN 0.452 nan 8.360 nan 0.000 0.451 237 K N 0.607 120.921 120.400 -0.144 0.000 2.057 237 K HA -0.100 4.250 4.320 0.050 0.000 0.207 237 K C 2.125 178.524 176.600 -0.334 0.000 1.049 237 K CA 1.184 57.263 56.287 -0.346 0.000 0.931 237 K CB -0.375 31.613 32.500 -0.854 0.000 0.714 237 K HN 0.181 nan 8.250 nan 0.000 0.440 238 L N -0.073 120.973 121.223 -0.296 0.000 2.083 238 L HA -0.154 4.216 4.340 0.050 0.000 0.209 238 L C 2.428 179.223 176.870 -0.124 0.000 1.083 238 L CA 1.334 56.042 54.840 -0.220 0.000 0.752 238 L CB -0.655 41.295 42.059 -0.181 0.000 0.899 238 L HN 0.261 nan 8.230 nan 0.000 0.433 239 A N -0.387 122.341 122.820 -0.153 0.000 1.972 239 A HA -0.239 4.111 4.320 0.050 0.000 0.219 239 A C 2.312 179.859 177.584 -0.063 0.000 1.169 239 A CA 1.723 53.704 52.037 -0.093 0.000 0.635 239 A CB -0.452 18.489 19.000 -0.098 0.000 0.810 239 A HN 0.505 nan 8.150 nan 0.000 0.446 240 E N -0.053 120.094 120.200 -0.089 0.000 2.047 240 E HA -0.166 4.214 4.350 0.050 0.000 0.191 240 E C 1.858 178.404 176.600 -0.088 0.000 0.987 240 E CA 1.438 57.791 56.400 -0.078 0.000 0.799 240 E CB -0.201 29.440 29.700 -0.097 0.000 0.752 240 E HN 0.651 nan 8.360 nan 0.000 0.449 241 I N 0.382 120.875 120.570 -0.128 0.000 2.406 241 I HA -0.112 4.087 4.170 0.050 0.000 0.249 241 I C 0.826 176.895 176.117 -0.080 0.000 1.122 241 I CA 0.756 61.983 61.300 -0.121 0.000 1.431 241 I CB 0.283 38.175 38.000 -0.180 0.000 1.087 241 I HN 0.013 nan 8.210 nan 0.000 0.424 242 D N -0.060 120.303 120.400 -0.061 0.000 2.429 242 D HA 0.147 4.817 4.640 0.050 0.000 0.255 242 D C -1.894 174.387 176.300 -0.031 0.000 1.257 242 D CA -1.885 52.091 54.000 -0.040 0.000 0.890 242 D CB 1.059 41.842 40.800 -0.029 0.000 1.267 242 D HN -0.097 nan 8.370 nan 0.000 0.521 243 P HA -0.103 nan 4.420 nan 0.000 0.216 243 P C 0.954 178.252 177.300 -0.004 0.000 1.153 243 P CA 0.805 63.902 63.100 -0.006 0.000 0.848 243 P CB 0.791 32.494 31.700 0.005 0.000 0.787 244 D N -0.356 120.032 120.400 -0.021 0.000 2.087 244 D HA -0.111 4.559 4.640 0.050 0.000 0.192 244 D C 1.992 178.254 176.300 -0.063 0.000 0.993 244 D CA 1.670 55.653 54.000 -0.029 0.000 0.828 244 D CB -0.971 39.807 40.800 -0.036 0.000 0.968 244 D HN 0.136 nan 8.370 nan 0.000 0.448 245 T N 0.534 115.012 114.554 -0.126 0.000 2.720 245 T HA -0.120 4.260 4.350 0.050 0.000 0.268 245 T C 2.018 176.563 174.700 -0.259 0.000 1.037 245 T CA 1.769 63.712 62.100 -0.262 0.000 1.144 245 T CB -0.470 68.134 68.868 -0.440 0.000 0.864 245 T HN 0.166 nan 8.240 nan 0.000 0.444 246 T N 1.408 115.889 114.554 -0.121 0.000 2.737 246 T HA -0.045 4.335 4.350 0.050 0.000 0.265 246 T C 2.092 176.835 174.700 0.072 0.000 1.038 246 T CA 0.929 63.030 62.100 0.001 0.000 1.144 246 T CB -0.660 68.213 68.868 0.009 0.000 0.866 246 T HN 0.167 nan 8.240 nan 0.000 0.434 247 V N 1.289 121.263 119.914 0.101 0.000 2.358 247 V HA -0.097 4.053 4.120 0.050 0.000 0.246 247 V C 2.242 178.445 176.094 0.181 0.000 1.047 247 V CA 1.414 63.841 62.300 0.211 0.000 1.035 247 V CB -0.532 31.392 31.823 0.169 0.000 0.658 247 V HN 0.491 nan 8.190 nan 0.000 0.452 248 I N 0.468 121.083 120.570 0.075 0.000 2.208 248 I HA -0.223 3.977 4.170 0.050 0.000 0.245 248 I C 2.677 178.830 176.117 0.060 0.000 1.097 248 I CA 1.637 62.959 61.300 0.037 0.000 1.363 248 I CB -0.642 37.343 38.000 -0.027 0.000 1.051 248 I HN 0.373 nan 8.210 nan 0.000 0.413 249 A N 0.537 123.390 122.820 0.055 0.000 1.930 249 A HA -0.230 4.119 4.320 0.050 0.000 0.217 249 A C 2.248 179.984 177.584 0.252 0.000 1.175 249 A CA 1.231 53.327 52.037 0.099 0.000 0.627 249 A CB -0.843 18.199 19.000 0.070 0.000 0.815 249 A HN 0.418 nan 8.150 nan 0.000 0.443 250 F N 1.285 121.305 119.950 0.117 0.000 2.069 250 F HA -0.141 4.416 4.527 0.050 0.000 0.298 250 F C 2.591 178.527 175.800 0.225 0.000 1.113 250 F CA 0.903 59.029 58.000 0.210 0.000 1.214 250 F CB -1.083 38.077 39.000 0.266 0.000 0.978 250 F HN 0.273 nan 8.300 nan 0.000 0.474 251 A N -0.123 122.829 122.820 0.220 0.000 1.883 251 A HA -0.274 4.075 4.320 0.050 0.000 0.217 251 A C 2.026 179.673 177.584 0.104 0.000 1.186 251 A CA 2.077 54.213 52.037 0.166 0.000 0.624 251 A CB -1.335 17.745 19.000 0.134 0.000 0.822 251 A HN 0.466 nan 8.150 nan 0.000 0.444 252 D N -1.199 119.247 120.400 0.076 0.000 2.104 252 D HA -0.190 4.480 4.640 0.050 0.000 0.194 252 D C 1.892 178.246 176.300 0.090 0.000 0.994 252 D CA 1.652 55.675 54.000 0.038 0.000 0.830 252 D CB -0.164 40.653 40.800 0.028 0.000 0.959 252 D HN 0.215 nan 8.370 nan 0.000 0.452 253 M N -0.336 119.367 119.600 0.172 0.000 2.117 253 M HA -0.087 4.423 4.480 0.050 0.000 0.262 253 M C 1.909 178.319 176.300 0.184 0.000 1.065 253 M CA 1.061 56.480 55.300 0.197 0.000 1.114 253 M CB -0.683 32.096 32.600 0.298 0.000 1.361 253 M HN 0.212 nan 8.290 nan 0.000 0.408 254 M N -0.919 118.812 119.600 0.218 0.000 2.175 254 M HA -0.117 4.393 4.480 0.050 0.000 0.264 254 M C 2.087 178.532 176.300 0.242 0.000 1.063 254 M CA 1.390 56.815 55.300 0.209 0.000 1.119 254 M CB -1.232 31.469 32.600 0.167 0.000 1.377 254 M HN 0.255 nan 8.290 nan 0.000 0.415 255 R N 0.280 120.906 120.500 0.210 0.000 2.081 255 R HA -0.133 4.237 4.340 0.050 0.000 0.235 255 R C 2.164 178.509 176.300 0.075 0.000 1.131 255 R CA 1.287 57.450 56.100 0.105 0.000 0.960 255 R CB -0.262 29.982 30.300 -0.094 0.000 0.856 255 R HN 0.395 nan 8.270 nan 0.000 0.436 256 K N 0.600 121.038 120.400 0.063 0.000 2.209 256 K HA -0.058 4.292 4.320 0.050 0.000 0.204 256 K C -0.103 176.534 176.600 0.062 0.000 1.048 256 K CA 0.741 57.056 56.287 0.045 0.000 0.940 256 K CB 0.017 32.539 32.500 0.037 0.000 0.729 256 K HN 0.080 nan 8.250 nan 0.000 0.451 257 K N -0.204 120.258 120.400 0.104 0.000 6.995 257 K HA -0.117 4.233 4.320 0.050 0.000 0.597 257 K C -0.843 175.832 176.600 0.125 0.000 2.558 257 K CA 0.101 56.467 56.287 0.132 0.000 2.005 257 K CB -0.443 32.110 32.500 0.089 0.000 2.517 257 K HN -0.024 nan 8.250 nan 0.000 0.266 258 I N 3.271 123.916 120.570 0.126 0.000 2.293 258 I HA 0.031 4.231 4.170 0.050 0.000 0.299 258 I C 0.792 177.032 176.117 0.204 0.000 1.153 258 I CA 0.421 61.749 61.300 0.047 0.000 1.302 258 I CB -0.418 37.253 38.000 -0.548 0.000 1.460 258 I HN 0.422 nan 8.210 nan 0.000 0.552 259 T N 7.129 121.813 114.554 0.218 0.000 2.870 259 T HA 0.236 4.616 4.350 0.050 0.000 0.300 259 T C 0.856 175.682 174.700 0.208 0.000 0.989 259 T CA -0.537 61.621 62.100 0.097 0.000 1.139 259 T CB 0.591 69.345 68.868 -0.189 0.000 0.920 259 T HN 0.252 nan 8.240 nan 0.000 0.537 260 M N 4.867 124.601 119.600 0.224 0.000 2.249 260 M HA 0.144 4.654 4.480 0.050 0.000 0.340 260 M C -1.423 175.018 176.300 0.236 0.000 1.166 260 M CA -2.673 52.807 55.300 0.299 0.000 1.115 260 M CB 0.126 33.067 32.600 0.569 0.000 1.606 260 M HN 0.294 nan 8.290 nan 0.000 0.448 261 P HA -0.088 nan 4.420 nan 0.000 0.216 261 P C 0.427 177.909 177.300 0.304 0.000 1.150 261 P CA 1.500 64.765 63.100 0.276 0.000 0.837 261 P CB 0.203 31.944 31.700 0.069 0.000 0.786 262 A N -0.820 122.130 122.820 0.217 0.000 2.532 262 A HA 0.087 4.437 4.320 0.050 0.000 0.273 262 A C 1.382 178.821 177.584 -0.242 0.000 1.342 262 A CA -0.151 51.953 52.037 0.111 0.000 0.929 262 A CB -1.596 17.534 19.000 0.216 0.000 1.051 262 A HN 0.362 nan 8.150 nan 0.000 0.521 263 H N -1.545 117.177 119.070 -0.581 0.000 2.460 263 H HA -0.043 4.543 4.556 0.049 0.000 0.297 263 H C 1.009 176.059 175.328 -0.464 0.000 1.103 263 H CA 1.651 57.053 56.048 -1.077 0.000 1.292 263 H CB -0.329 29.072 29.762 -0.603 0.000 1.376 263 H HN 0.424 nan 8.280 nan 0.000 0.531 264 L N 1.449 122.285 121.223 -0.645 0.000 2.629 264 L HA 0.162 4.532 4.340 0.050 0.000 0.230 264 L C 0.684 177.514 176.870 -0.066 0.000 1.151 264 L CA -0.509 54.117 54.840 -0.357 0.000 0.924 264 L CB -0.343 41.472 42.059 -0.406 0.000 1.137 264 L HN 0.420 nan 8.230 nan 0.000 0.457 265 M N -0.400 119.225 119.600 0.042 0.000 2.250 265 M HA 0.138 4.648 4.480 0.050 0.000 0.337 265 M C -0.722 175.743 176.300 0.276 0.000 1.161 265 M CA 0.833 56.257 55.300 0.208 0.000 1.088 265 M CB 0.142 32.927 32.600 0.308 0.000 1.639 265 M HN -0.017 nan 8.290 nan 0.000 0.447 266 Y N 2.726 123.080 120.300 0.090 0.000 2.474 266 Y HA 0.271 4.850 4.550 0.050 0.000 0.326 266 Y C -1.319 174.583 175.900 0.003 0.000 1.160 266 Y CA -1.341 56.730 58.100 -0.049 0.000 1.056 266 Y CB 1.414 39.725 38.460 -0.249 0.000 1.330 266 Y HN 0.909 nan 8.280 nan 0.000 0.447 267 D N 1.728 121.749 120.400 -0.632 0.000 2.431 267 D HA 0.289 4.959 4.640 0.050 0.000 0.213 267 D C 1.397 177.394 176.300 -0.504 0.000 1.130 267 D CA 0.462 54.276 54.000 -0.310 0.000 0.834 267 D CB 0.522 41.260 40.800 -0.103 0.000 0.985 267 D HN 1.223 nan 8.370 nan 0.000 0.504 268 G N 0.319 108.239 108.800 -1.466 0.000 2.176 268 G HA2 -0.332 3.658 3.960 0.050 0.000 0.253 268 G HA3 -0.332 3.658 3.960 0.050 0.000 0.253 268 G C 0.955 175.632 174.900 -0.372 0.000 0.979 268 G CA 0.918 45.564 45.100 -0.757 0.000 0.641 268 G HN 0.842 nan 8.290 nan 0.000 0.530 269 S N -1.851 113.609 115.700 -0.401 0.000 2.918 269 S HA 0.330 4.829 4.470 0.050 0.000 0.264 269 S C 0.034 174.608 174.600 -0.044 0.000 1.078 269 S CA 0.975 59.100 58.200 -0.124 0.000 0.918 269 S CB 0.774 63.911 63.200 -0.105 0.000 0.882 269 S HN 0.318 nan 8.310 nan 0.000 0.466 270 D N 2.037 122.383 120.400 -0.090 0.000 2.454 270 D HA 0.375 5.045 4.640 0.050 0.000 0.225 270 D C 0.505 176.899 176.300 0.157 0.000 1.081 270 D CA -0.186 53.810 54.000 -0.005 0.000 0.864 270 D CB 1.375 42.102 40.800 -0.121 0.000 1.040 270 D HN 0.343 nan 8.370 nan 0.000 0.517 271 E N 2.227 122.525 120.200 0.164 0.000 2.338 271 E HA -0.037 4.343 4.350 0.050 0.000 0.197 271 E C 0.795 177.408 176.600 0.021 0.000 1.007 271 E CA 0.579 57.035 56.400 0.093 0.000 0.849 271 E CB 0.412 30.101 29.700 -0.017 0.000 0.774 271 E HN 0.539 nan 8.360 nan 0.000 0.506 272 L N 1.201 122.404 121.223 -0.034 0.000 3.062 272 L HA 0.106 4.476 4.340 0.050 0.000 0.255 272 L C 1.324 178.031 176.870 -0.273 0.000 1.274 272 L CA -0.360 54.354 54.840 -0.209 0.000 1.047 272 L CB 0.315 42.120 42.059 -0.424 0.000 1.402 272 L HN 0.097 nan 8.230 nan 0.000 0.550 273 L N 0.184 121.406 121.223 -0.001 0.000 2.012 273 L HA -0.219 4.151 4.340 0.050 0.000 0.210 273 L C 2.174 179.193 176.870 0.248 0.000 1.073 273 L CA 2.100 56.983 54.840 0.072 0.000 0.748 273 L CB -0.465 41.641 42.059 0.080 0.000 0.891 273 L HN 0.270 nan 8.230 nan 0.000 0.431 274 F N 0.522 120.576 119.950 0.174 0.000 2.102 274 F HA -0.232 4.324 4.527 0.049 0.000 0.298 274 F C 2.595 178.568 175.800 0.289 0.000 1.105 274 F CA 2.243 60.432 58.000 0.316 0.000 1.239 274 F CB -0.376 38.779 39.000 0.260 0.000 0.991 274 F HN 0.130 nan 8.300 nan 0.000 0.474 275 K N -0.764 119.685 120.400 0.083 0.000 2.063 275 K HA -0.244 4.105 4.320 0.050 0.000 0.208 275 K C 2.002 178.582 176.600 -0.033 0.000 1.048 275 K CA 2.208 58.455 56.287 -0.066 0.000 0.928 275 K CB -0.427 32.007 32.500 -0.110 0.000 0.713 275 K HN 0.506 nan 8.250 nan 0.000 0.442 276 H N -1.387 117.734 119.070 0.086 0.000 2.333 276 H HA -0.099 4.487 4.556 0.049 0.000 0.302 276 H C 1.940 177.456 175.328 0.313 0.000 1.075 276 H CA 1.255 57.393 56.048 0.150 0.000 1.348 276 H CB -0.151 29.618 29.762 0.012 0.000 1.393 276 H HN 0.265 nan 8.280 nan 0.000 0.509 277 F N 1.801 121.958 119.950 0.344 0.000 2.095 277 F HA -0.244 4.312 4.527 0.048 0.000 0.298 277 F C 2.144 177.965 175.800 0.035 0.000 1.104 277 F CA 1.738 59.878 58.000 0.233 0.000 1.232 277 F CB -0.786 38.411 39.000 0.328 0.000 0.987 277 F HN -0.076 nan 8.300 nan 0.000 0.475 278 T N 0.964 115.187 114.554 -0.552 0.000 2.746 278 T HA -0.149 4.231 4.350 0.050 0.000 0.267 278 T C 2.246 176.739 174.700 -0.345 0.000 1.039 278 T CA 1.492 63.195 62.100 -0.663 0.000 1.142 278 T CB -0.873 67.641 68.868 -0.589 0.000 0.866 278 T HN 0.435 nan 8.240 nan 0.000 0.444 279 A N 0.947 123.672 122.820 -0.158 0.000 1.902 279 A HA -0.061 4.289 4.320 0.050 0.000 0.217 279 A C 2.581 180.121 177.584 -0.073 0.000 1.181 279 A CA 1.426 53.425 52.037 -0.063 0.000 0.623 279 A CB -0.993 18.034 19.000 0.045 0.000 0.818 279 A HN 0.365 nan 8.150 nan 0.000 0.443 280 V N -0.151 119.718 119.914 -0.075 0.000 2.295 280 V HA -0.240 3.909 4.120 0.050 0.000 0.246 280 V C 3.067 179.073 176.094 -0.146 0.000 1.049 280 V CA 1.925 64.174 62.300 -0.086 0.000 1.024 280 V CB -1.315 30.445 31.823 -0.104 0.000 0.648 280 V HN 0.615 nan 8.190 nan 0.000 0.447 281 A N -0.556 122.093 122.820 -0.285 0.000 1.940 281 A HA -0.342 4.008 4.320 0.050 0.000 0.219 281 A C 2.248 179.744 177.584 -0.148 0.000 1.176 281 A CA 2.378 54.256 52.037 -0.266 0.000 0.631 281 A CB -0.556 18.161 19.000 -0.472 0.000 0.814 281 A HN 0.638 nan 8.150 nan 0.000 0.446 282 Q N -0.543 119.169 119.800 -0.147 0.000 2.020 282 Q HA -0.198 4.172 4.340 0.050 0.000 0.202 282 Q C 2.348 178.303 176.000 -0.076 0.000 0.982 282 Q CA 1.824 57.563 55.803 -0.106 0.000 0.838 282 Q CB -0.220 28.453 28.738 -0.108 0.000 0.899 282 Q HN 0.644 nan 8.270 nan 0.000 0.423 283 R N -0.334 120.130 120.500 -0.061 0.000 2.105 283 R HA -0.154 4.216 4.340 0.050 0.000 0.239 283 R C 1.874 178.159 176.300 -0.025 0.000 1.135 283 R CA 1.342 57.421 56.100 -0.036 0.000 0.967 283 R CB -0.138 30.151 30.300 -0.018 0.000 0.861 283 R HN 0.299 nan 8.270 nan 0.000 0.442 284 L N -0.212 120.996 121.223 -0.025 0.000 2.465 284 L HA 0.139 4.509 4.340 0.050 0.000 0.224 284 L C 1.338 178.202 176.870 -0.009 0.000 1.145 284 L CA 1.556 56.398 54.840 0.003 0.000 0.834 284 L CB -0.043 42.028 42.059 0.020 0.000 0.944 284 L HN 0.557 nan 8.230 nan 0.000 0.451 285 G N -1.669 107.110 108.800 -0.034 0.000 2.137 285 G HA2 -0.240 3.750 3.960 0.050 0.000 0.237 285 G HA3 -0.240 3.750 3.960 0.050 0.000 0.237 285 G C 0.863 175.743 174.900 -0.033 0.000 1.002 285 G CA 0.303 45.377 45.100 -0.043 0.000 0.702 285 G HN 0.144 nan 8.290 nan 0.000 0.515 286 V N -1.375 118.524 119.914 -0.026 0.000 2.379 286 V HA 0.326 4.475 4.120 0.050 0.000 0.243 286 V C 0.747 176.884 176.094 0.071 0.000 1.035 286 V CA 1.988 64.282 62.300 -0.010 0.000 1.035 286 V CB 0.010 31.805 31.823 -0.046 0.000 0.673 286 V HN 0.628 nan 8.190 nan 0.000 0.457 287 Y N -0.109 120.131 120.300 -0.101 0.000 2.390 287 Y HA 0.550 5.129 4.550 0.048 0.000 0.324 287 Y C -0.316 175.549 175.900 -0.058 0.000 1.151 287 Y CA -0.790 57.267 58.100 -0.071 0.000 1.053 287 Y CB 1.698 40.125 38.460 -0.056 0.000 1.277 287 Y HN 0.086 nan 8.280 nan 0.000 0.432 288 S N 3.017 118.376 115.700 -0.569 0.000 2.704 288 S HA 0.803 5.302 4.470 0.050 0.000 0.296 288 S C 0.647 174.956 174.600 -0.485 0.000 1.138 288 S CA -0.337 57.618 58.200 -0.409 0.000 0.875 288 S CB 1.452 64.519 63.200 -0.222 0.000 1.151 288 S HN 1.155 nan 8.310 nan 0.000 0.500 289 A N 0.517 123.182 122.820 -0.260 0.000 1.978 289 A HA 0.054 4.404 4.320 0.050 0.000 0.220 289 A C 1.975 179.515 177.584 -0.074 0.000 1.170 289 A CA 1.432 53.370 52.037 -0.165 0.000 0.636 289 A CB -1.185 17.734 19.000 -0.135 0.000 0.810 289 A HN 0.793 nan 8.150 nan 0.000 0.448 290 L N -0.700 120.461 121.223 -0.104 0.000 2.156 290 L HA -0.137 4.233 4.340 0.050 0.000 0.208 290 L C 1.899 178.736 176.870 -0.056 0.000 1.095 290 L CA 1.109 55.915 54.840 -0.056 0.000 0.770 290 L CB -0.601 41.421 42.059 -0.063 0.000 0.914 290 L HN 0.336 nan 8.230 nan 0.000 0.439 291 D N -0.504 119.806 120.400 -0.150 0.000 2.117 291 D HA -0.234 4.435 4.640 0.050 0.000 0.198 291 D C 1.921 178.223 176.300 0.003 0.000 0.982 291 D CA 1.267 55.195 54.000 -0.121 0.000 0.828 291 D CB -0.204 40.464 40.800 -0.220 0.000 0.967 291 D HN 0.283 nan 8.370 nan 0.000 0.464 292 Y N 1.659 121.885 120.300 -0.123 0.000 2.114 292 Y HA -0.324 4.255 4.550 0.049 0.000 0.282 292 Y C 2.524 178.534 175.900 0.184 0.000 1.165 292 Y CA 1.368 59.580 58.100 0.186 0.000 1.148 292 Y CB -0.467 38.100 38.460 0.179 0.000 0.972 292 Y HN 0.006 nan 8.280 nan 0.000 0.504 293 C N 0.285 119.768 119.300 0.304 0.000 2.429 293 C HA -0.180 4.309 4.460 0.050 0.000 0.277 293 C C 2.392 177.420 174.990 0.064 0.000 1.262 293 C CA 1.182 60.312 59.018 0.186 0.000 1.733 293 C CB -1.086 26.728 27.740 0.123 0.000 2.010 293 C HN 0.595 nan 8.230 nan 0.000 0.483 294 D N 0.944 121.356 120.400 0.020 0.000 2.123 294 D HA -0.084 4.586 4.640 0.050 0.000 0.196 294 D C 1.896 178.162 176.300 -0.057 0.000 0.992 294 D CA 1.182 55.174 54.000 -0.014 0.000 0.833 294 D CB -0.377 40.403 40.800 -0.034 0.000 0.954 294 D HN 0.470 nan 8.370 nan 0.000 0.455 295 I N 0.298 120.756 120.570 -0.186 0.000 2.202 295 I HA -0.224 3.976 4.170 0.050 0.000 0.242 295 I C 2.340 178.237 176.117 -0.367 0.000 1.091 295 I CA 0.389 61.433 61.300 -0.425 0.000 1.368 295 I CB -0.183 37.269 38.000 -0.914 0.000 1.058 295 I HN 0.006 nan 8.210 nan 0.000 0.410 296 L N 1.147 122.222 121.223 -0.247 0.000 1.990 296 L HA -0.265 4.105 4.340 0.050 0.000 0.213 296 L C 2.348 179.270 176.870 0.088 0.000 1.072 296 L CA 2.026 56.922 54.840 0.092 0.000 0.755 296 L CB -0.728 41.448 42.059 0.195 0.000 0.889 296 L HN 0.231 nan 8.230 nan 0.000 0.432 297 E N -1.439 118.788 120.200 0.046 0.000 2.150 297 E HA -0.235 4.145 4.350 0.050 0.000 0.193 297 E C 2.034 178.645 176.600 0.017 0.000 0.985 297 E CA 1.257 57.680 56.400 0.037 0.000 0.814 297 E CB -0.342 29.377 29.700 0.031 0.000 0.752 297 E HN 0.578 nan 8.360 nan 0.000 0.466 298 F N 1.464 121.332 119.950 -0.137 0.000 2.095 298 F HA -0.202 4.356 4.527 0.052 0.000 0.298 298 F C 1.847 177.475 175.800 -0.286 0.000 1.104 298 F CA 1.399 59.289 58.000 -0.183 0.000 1.232 298 F CB -0.056 38.826 39.000 -0.198 0.000 0.987 298 F HN -0.092 nan 8.300 nan 0.000 0.475 299 L N -0.738 120.304 121.223 -0.303 0.000 2.056 299 L HA -0.177 4.192 4.340 0.050 0.000 0.207 299 L C 2.395 178.923 176.870 -0.570 0.000 1.078 299 L CA 0.762 55.110 54.840 -0.820 0.000 0.749 299 L CB -0.885 40.593 42.059 -0.968 0.000 0.901 299 L HN 0.015 nan 8.230 nan 0.000 0.433 300 V N 0.498 120.390 119.914 -0.036 0.000 2.282 300 V HA -0.387 3.763 4.120 0.050 0.000 0.249 300 V C 2.228 178.317 176.094 -0.008 0.000 1.057 300 V CA 2.425 64.818 62.300 0.156 0.000 1.032 300 V CB -0.530 31.379 31.823 0.144 0.000 0.645 300 V HN 0.539 nan 8.190 nan 0.000 0.447 301 D N -0.334 119.979 120.400 -0.145 0.000 2.097 301 D HA -0.220 4.450 4.640 0.050 0.000 0.195 301 D C 2.139 178.292 176.300 -0.244 0.000 0.989 301 D CA 1.448 55.343 54.000 -0.176 0.000 0.827 301 D CB -0.126 40.546 40.800 -0.214 0.000 0.966 301 D HN 0.253 nan 8.370 nan 0.000 0.456 302 K N -0.641 119.461 120.400 -0.495 0.000 2.148 302 K HA -0.072 4.278 4.320 0.050 0.000 0.204 302 K C 1.026 177.540 176.600 -0.144 0.000 1.050 302 K CA 0.927 56.925 56.287 -0.482 0.000 0.942 302 K CB -0.171 31.818 32.500 -0.851 0.000 0.724 302 K HN 0.300 nan 8.250 nan 0.000 0.446 303 W N 1.531 122.769 121.300 -0.104 0.000 3.388 303 W HA 0.260 4.951 4.660 0.051 0.000 0.324 303 W C -0.317 176.200 176.519 -0.003 0.000 1.250 303 W CA -0.323 56.995 57.345 -0.046 0.000 1.809 303 W CB -0.899 28.529 29.460 -0.054 0.000 1.083 303 W HN 0.185 nan 8.180 nan 0.000 0.685 304 N N -0.292 118.497 118.700 0.148 0.000 2.693 304 N HA -0.184 4.586 4.740 0.050 0.000 0.249 304 N C 0.934 176.519 175.510 0.125 0.000 1.119 304 N CA 1.106 54.215 53.050 0.099 0.000 0.717 304 N CB -1.721 36.813 38.487 0.078 0.000 1.071 304 N HN 0.072 nan 8.380 nan 0.000 0.555 305 V N 0.426 120.451 119.914 0.184 0.000 2.332 305 V HA -0.232 3.918 4.120 0.050 0.000 0.248 305 V C 2.404 178.575 176.094 0.128 0.000 1.055 305 V CA 2.382 64.807 62.300 0.208 0.000 1.038 305 V CB -0.292 31.731 31.823 0.333 0.000 0.651 305 V HN 0.451 nan 8.190 nan 0.000 0.450 306 E N -0.038 120.218 120.200 0.093 0.000 2.204 306 E HA -0.182 4.197 4.350 0.050 0.000 0.194 306 E C 2.277 178.906 176.600 0.048 0.000 0.989 306 E CA 0.877 57.312 56.400 0.059 0.000 0.824 306 E CB 0.052 29.776 29.700 0.039 0.000 0.756 306 E HN 0.541 nan 8.360 nan 0.000 0.477 307 R N -0.120 120.410 120.500 0.050 0.000 2.300 307 R HA 0.187 4.556 4.340 0.050 0.000 0.199 307 R C 0.428 176.752 176.300 0.040 0.000 0.920 307 R CA -0.250 55.873 56.100 0.038 0.000 1.046 307 R CB 0.191 30.510 30.300 0.031 0.000 0.984 307 R HN 0.119 nan 8.270 nan 0.000 0.493 308 L N 0.765 122.020 121.223 0.053 0.000 2.483 308 L HA 0.050 4.420 4.340 0.050 0.000 0.276 308 L C 0.609 177.501 176.870 0.037 0.000 1.213 308 L CA 0.679 55.548 54.840 0.049 0.000 0.843 308 L CB 0.554 42.651 42.059 0.065 0.000 1.107 308 L HN -0.032 nan 8.230 nan 0.000 0.487 309 T N 0.156 114.727 114.554 0.028 0.000 2.843 309 T HA 0.553 4.933 4.350 0.050 0.000 0.302 309 T C 0.301 175.011 174.700 0.016 0.000 1.232 309 T CA 0.212 62.324 62.100 0.021 0.000 1.009 309 T CB 1.593 70.471 68.868 0.017 0.000 1.254 309 T HN 0.943 nan 8.240 nan 0.000 0.504 310 G N 1.685 110.493 108.800 0.012 0.000 2.198 310 G HA2 -0.178 3.812 3.960 0.050 0.000 0.260 310 G HA3 -0.178 3.812 3.960 0.050 0.000 0.260 310 G C 0.067 174.971 174.900 0.007 0.000 1.025 310 G CA 0.621 45.725 45.100 0.007 0.000 0.769 310 G HN 0.742 nan 8.290 nan 0.000 0.507 311 L N 0.671 121.901 121.223 0.011 0.000 2.475 311 L HA 0.530 4.900 4.340 0.050 0.000 0.253 311 L C 1.669 178.541 176.870 0.005 0.000 1.198 311 L CA -0.106 54.740 54.840 0.010 0.000 0.814 311 L CB 0.726 42.797 42.059 0.020 0.000 1.134 311 L HN 0.462 nan 8.230 nan 0.000 0.478 312 S N -1.018 114.682 115.700 -0.000 0.000 2.608 312 S HA 0.049 4.548 4.470 0.050 0.000 0.261 312 S C 0.570 175.170 174.600 -0.000 0.000 1.314 312 S CA -0.666 57.532 58.200 -0.004 0.000 0.992 312 S CB 0.881 64.073 63.200 -0.012 0.000 0.935 312 S HN 0.581 nan 8.310 nan 0.000 0.564 313 D N 0.733 121.132 120.400 -0.002 0.000 2.116 313 D HA -0.153 4.517 4.640 0.050 0.000 0.193 313 D C 1.772 178.072 176.300 -0.001 0.000 0.998 313 D CA 1.870 55.869 54.000 -0.001 0.000 0.836 313 D CB -0.421 40.377 40.800 -0.004 0.000 0.951 313 D HN 0.868 nan 8.370 nan 0.000 0.449 314 E N 0.070 120.266 120.200 -0.007 0.000 2.077 314 E HA -0.120 4.260 4.350 0.050 0.000 0.193 314 E C 2.161 178.761 176.600 -0.000 0.000 0.989 314 E CA 1.191 57.585 56.400 -0.010 0.000 0.800 314 E CB -0.251 29.436 29.700 -0.021 0.000 0.746 314 E HN 0.263 nan 8.360 nan 0.000 0.452 315 G N 0.815 109.616 108.800 0.003 0.000 2.446 315 G HA2 -0.277 3.713 3.960 0.050 0.000 0.217 315 G HA3 -0.277 3.713 3.960 0.050 0.000 0.217 315 G C 1.659 176.579 174.900 0.033 0.000 1.168 315 G CA 0.669 45.779 45.100 0.017 0.000 0.771 315 G HN 0.163 nan 8.290 nan 0.000 0.551 316 R N 0.088 120.604 120.500 0.027 0.000 2.092 316 R HA -0.000 4.369 4.340 0.050 0.000 0.231 316 R C 2.540 178.865 176.300 0.041 0.000 1.119 316 R CA 1.307 57.427 56.100 0.033 0.000 0.970 316 R CB -0.206 30.108 30.300 0.024 0.000 0.864 316 R HN 0.352 nan 8.270 nan 0.000 0.440 317 K N 0.589 121.009 120.400 0.034 0.000 2.026 317 K HA -0.132 4.218 4.320 0.050 0.000 0.208 317 K C 2.019 178.662 176.600 0.072 0.000 1.048 317 K CA 1.504 57.815 56.287 0.040 0.000 0.929 317 K CB -0.100 32.408 32.500 0.013 0.000 0.713 317 K HN 0.134 nan 8.250 nan 0.000 0.439 318 A N 1.111 123.969 122.820 0.062 0.000 1.902 318 A HA -0.249 4.101 4.320 0.050 0.000 0.217 318 A C 2.136 179.795 177.584 0.126 0.000 1.181 318 A CA 1.761 53.856 52.037 0.097 0.000 0.623 318 A CB -0.722 18.321 19.000 0.073 0.000 0.818 318 A HN 0.599 nan 8.150 nan 0.000 0.443 319 Q N -0.294 119.563 119.800 0.095 0.000 2.030 319 Q HA -0.282 4.088 4.340 0.050 0.000 0.204 319 Q C 2.105 178.144 176.000 0.064 0.000 0.986 319 Q CA 2.167 58.022 55.803 0.086 0.000 0.843 319 Q CB -0.270 28.513 28.738 0.075 0.000 0.904 319 Q HN 0.790 nan 8.270 nan 0.000 0.420 320 E N -0.816 119.424 120.200 0.067 0.000 2.058 320 E HA -0.264 4.116 4.350 0.050 0.000 0.194 320 E C 1.904 178.538 176.600 0.056 0.000 0.997 320 E CA 1.376 57.808 56.400 0.054 0.000 0.801 320 E CB -0.417 29.317 29.700 0.057 0.000 0.746 320 E HN 0.540 nan 8.360 nan 0.000 0.450 321 Y N 1.257 121.544 120.300 -0.021 0.000 2.070 321 Y HA -0.263 4.317 4.550 0.050 0.000 0.280 321 Y C 2.238 178.101 175.900 -0.062 0.000 1.148 321 Y CA 2.260 60.340 58.100 -0.034 0.000 1.125 321 Y CB -0.649 37.789 38.460 -0.036 0.000 0.975 321 Y HN 0.086 nan 8.280 nan 0.000 0.492 322 V N -2.575 117.218 119.914 -0.201 0.000 2.759 322 V HA -0.219 3.931 4.120 0.050 0.000 0.256 322 V C 2.228 178.167 176.094 -0.259 0.000 1.080 322 V CA 1.598 63.666 62.300 -0.387 0.000 1.101 322 V CB -1.774 29.750 31.823 -0.497 0.000 0.698 322 V HN 0.585 nan 8.190 nan 0.000 0.477 323 C N -0.326 118.890 119.300 -0.139 0.000 2.432 323 C HA 0.064 4.554 4.460 0.050 0.000 0.280 323 C C 2.046 177.002 174.990 -0.058 0.000 1.353 323 C CA 1.346 60.325 59.018 -0.065 0.000 1.766 323 C CB -0.932 26.800 27.740 -0.013 0.000 1.924 323 C HN 0.893 nan 8.230 nan 0.000 0.509 324 E N -2.679 117.475 120.200 -0.076 0.000 3.464 324 E HA -0.184 4.195 4.350 0.050 0.000 0.133 324 E C 1.174 177.682 176.600 -0.153 0.000 0.741 324 E CA 0.875 57.214 56.400 -0.101 0.000 2.992 324 E CB -1.613 28.037 29.700 -0.084 0.000 1.265 324 E HN 0.339 nan 8.360 nan 0.000 0.737 325 L N 1.511 122.573 121.223 -0.268 0.000 2.027 325 L HA -0.059 4.311 4.340 0.050 0.000 0.206 325 L C 2.269 179.075 176.870 -0.107 0.000 1.074 325 L CA 2.296 56.964 54.840 -0.286 0.000 0.745 325 L CB -0.771 40.998 42.059 -0.485 0.000 0.898 325 L HN 0.403 nan 8.230 nan 0.000 0.433 326 G N 0.682 109.443 108.800 -0.065 0.000 2.586 326 G HA2 -0.276 3.714 3.960 0.050 0.000 0.218 326 G HA3 -0.276 3.714 3.960 0.050 0.000 0.218 326 G C -0.756 174.147 174.900 0.007 0.000 1.216 326 G CA 0.989 46.093 45.100 0.007 0.000 0.786 326 G HN 0.342 nan 8.290 nan 0.000 0.583 327 P HA -0.068 nan 4.420 nan 0.000 0.216 327 P C 1.787 179.082 177.300 -0.009 0.000 1.150 327 P CA 1.530 64.625 63.100 -0.008 0.000 0.843 327 P CB -0.035 31.657 31.700 -0.014 0.000 0.787 328 K N -0.688 119.701 120.400 -0.019 0.000 2.026 328 K HA -0.091 4.259 4.320 0.050 0.000 0.208 328 K C 2.090 178.689 176.600 -0.003 0.000 1.048 328 K CA 1.314 57.593 56.287 -0.013 0.000 0.929 328 K CB -0.623 31.863 32.500 -0.024 0.000 0.713 328 K HN 0.170 nan 8.250 nan 0.000 0.439 329 I N 0.486 121.060 120.570 0.007 0.000 2.252 329 I HA -0.252 3.947 4.170 0.050 0.000 0.245 329 I C 2.647 178.770 176.117 0.010 0.000 1.102 329 I CA 1.021 62.331 61.300 0.017 0.000 1.385 329 I CB -0.242 37.797 38.000 0.064 0.000 1.064 329 I HN 0.147 nan 8.210 nan 0.000 0.414 330 R N 0.959 121.469 120.500 0.016 0.000 2.081 330 R HA -0.136 4.234 4.340 0.050 0.000 0.235 330 R C 2.512 178.810 176.300 -0.004 0.000 1.131 330 R CA 1.420 57.524 56.100 0.007 0.000 0.960 330 R CB -0.053 30.253 30.300 0.009 0.000 0.856 330 R HN 0.295 nan 8.270 nan 0.000 0.436 331 R N 0.005 120.503 120.500 -0.004 0.000 2.075 331 R HA -0.084 4.286 4.340 0.050 0.000 0.232 331 R C 2.380 178.675 176.300 -0.008 0.000 1.126 331 R CA 1.157 57.253 56.100 -0.006 0.000 0.963 331 R CB -0.304 29.994 30.300 -0.005 0.000 0.858 331 R HN 0.226 nan 8.270 nan 0.000 0.435 332 L N 0.521 121.739 121.223 -0.009 0.000 2.046 332 L HA -0.206 4.164 4.340 0.050 0.000 0.208 332 L C 2.544 179.403 176.870 -0.019 0.000 1.077 332 L CA 1.295 56.128 54.840 -0.012 0.000 0.747 332 L CB -0.297 41.754 42.059 -0.012 0.000 0.896 332 L HN 0.150 nan 8.230 nan 0.000 0.432 333 E N 0.569 120.755 120.200 -0.023 0.000 2.072 333 E HA -0.233 4.146 4.350 0.050 0.000 0.191 333 E C 1.948 178.532 176.600 -0.026 0.000 0.985 333 E CA 1.482 57.863 56.400 -0.031 0.000 0.801 333 E CB 0.003 29.681 29.700 -0.037 0.000 0.750 333 E HN 0.410 nan 8.360 nan 0.000 0.452 334 E N -0.150 120.038 120.200 -0.020 0.000 2.085 334 E HA -0.164 4.215 4.350 0.050 0.000 0.194 334 E C 2.297 178.888 176.600 -0.015 0.000 0.994 334 E CA 1.193 57.582 56.400 -0.017 0.000 0.801 334 E CB -0.078 29.614 29.700 -0.013 0.000 0.743 334 E HN 0.187 nan 8.360 nan 0.000 0.453 335 R N 0.152 120.644 120.500 -0.013 0.000 2.092 335 R HA -0.036 4.334 4.340 0.050 0.000 0.231 335 R C 2.364 178.657 176.300 -0.012 0.000 1.119 335 R CA 0.934 57.028 56.100 -0.011 0.000 0.970 335 R CB -0.233 30.062 30.300 -0.008 0.000 0.864 335 R HN 0.106 nan 8.270 nan 0.000 0.440 336 A N 1.166 123.976 122.820 -0.016 0.000 1.902 336 A HA -0.183 4.166 4.320 0.050 0.000 0.217 336 A C 2.053 179.627 177.584 -0.017 0.000 1.181 336 A CA 1.144 53.170 52.037 -0.017 0.000 0.623 336 A CB -0.258 18.728 19.000 -0.023 0.000 0.818 336 A HN 0.195 nan 8.150 nan 0.000 0.443 337 Q N -0.614 119.174 119.800 -0.020 0.000 2.119 337 Q HA -0.113 4.257 4.340 0.050 0.000 0.201 337 Q C 2.197 178.188 176.000 -0.014 0.000 0.972 337 Q CA 1.451 57.242 55.803 -0.019 0.000 0.847 337 Q CB -0.824 27.901 28.738 -0.023 0.000 0.903 337 Q HN 0.670 nan 8.270 nan 0.000 0.433 338 G N 1.839 110.632 108.800 -0.013 0.000 2.422 338 G HA2 -0.265 3.725 3.960 0.050 0.000 0.218 338 G HA3 -0.265 3.725 3.960 0.050 0.000 0.218 338 G C 1.459 176.354 174.900 -0.008 0.000 1.146 338 G CA 0.857 45.951 45.100 -0.010 0.000 0.769 338 G HN 0.439 nan 8.290 nan 0.000 0.547 339 R N -0.073 120.423 120.500 -0.007 0.000 2.334 339 R HA 0.592 4.961 4.340 0.050 0.000 0.216 339 R C 1.004 177.301 176.300 -0.005 0.000 0.905 339 R CA 0.386 56.483 56.100 -0.005 0.000 1.064 339 R CB 0.027 30.325 30.300 -0.004 0.000 1.046 339 R HN 0.136 nan 8.270 nan 0.000 0.508 340 A N 2.485 125.301 122.820 -0.006 0.000 2.548 340 A HA 0.144 4.493 4.320 0.050 0.000 0.247 340 A C -0.280 177.302 177.584 -0.003 0.000 1.067 340 A CA -0.002 52.032 52.037 -0.005 0.000 0.757 340 A CB 0.273 19.268 19.000 -0.009 0.000 0.996 340 A HN 0.160 nan 8.150 nan 0.000 0.504 341 K N 1.342 121.742 120.400 -0.000 0.000 2.148 341 K HA 0.285 4.635 4.320 0.050 0.000 0.239 341 K C 0.044 176.645 176.600 0.002 0.000 1.018 341 K CA -0.709 55.578 56.287 0.001 0.000 0.923 341 K CB 0.654 33.156 32.500 0.002 0.000 1.117 341 K HN 0.789 nan 8.250 nan 0.000 0.477 342 E N 0.955 121.156 120.200 0.002 0.000 2.265 342 E HA 0.192 4.571 4.350 0.050 0.000 0.272 342 E C -0.929 175.674 176.600 0.005 0.000 1.067 342 E CA -0.054 56.349 56.400 0.003 0.000 0.900 342 E CB 0.372 30.074 29.700 0.003 0.000 1.017 342 E HN 0.514 nan 8.360 nan 0.000 0.431 343 A N 5.139 127.963 122.820 0.007 0.000 2.440 343 A HA 0.579 4.928 4.320 0.050 0.000 0.251 343 A C -1.666 175.922 177.584 0.007 0.000 1.089 343 A CA 0.070 52.112 52.037 0.008 0.000 0.779 343 A CB -0.522 18.486 19.000 0.013 0.000 1.022 343 A HN 0.919 nan 8.150 nan 0.000 0.492 344 P HA 0.035 nan 4.420 nan 0.000 0.016 344 P C -0.294 177.001 177.300 -0.008 0.000 0.960 344 P CA 0.763 63.858 63.100 -0.007 0.000 1.035 344 P CB -1.566 30.131 31.700 -0.006 0.000 1.907 345 T N 2.091 116.639 114.554 -0.010 0.000 2.909 345 T HA 0.839 5.219 4.350 0.050 0.000 0.286 345 T C 0.025 174.705 174.700 -0.033 0.000 1.002 345 T CA 0.140 62.242 62.100 0.004 0.000 1.074 345 T CB 0.543 69.421 68.868 0.017 0.000 0.984 345 T HN 0.670 nan 8.240 nan 0.000 0.495 346 M N 6.224 125.817 119.600 -0.011 0.000 2.324 346 M HA 0.509 5.018 4.480 0.050 0.000 0.288 346 M C -2.652 173.615 176.300 -0.056 0.000 1.097 346 M CA -2.076 53.146 55.300 -0.129 0.000 0.928 346 M CB 2.389 34.791 32.600 -0.330 0.000 1.648 346 M HN 0.221 nan 8.290 nan 0.000 0.460 347 P HA 0.282 nan 4.420 nan 0.000 0.275 347 P C -1.418 175.725 177.300 -0.261 0.000 1.227 347 P CA 0.228 63.282 63.100 -0.077 0.000 0.781 347 P CB 0.190 31.838 31.700 -0.086 0.000 0.906 348 F N 0.697 120.584 119.950 -0.104 0.000 2.507 348 F HA 0.150 4.708 4.527 0.052 0.000 0.328 348 F C 1.873 177.573 175.800 -0.167 0.000 1.136 348 F CA -0.209 57.669 58.000 -0.204 0.000 0.930 348 F CB 1.612 40.503 39.000 -0.182 0.000 1.166 348 F HN 0.264 nan 8.300 nan 0.000 0.436 349 S N 2.588 118.217 115.700 -0.119 0.000 2.400 349 S HA -0.209 4.291 4.470 0.050 0.000 0.232 349 S C 1.659 176.274 174.600 0.025 0.000 1.025 349 S CA 0.980 59.145 58.200 -0.058 0.000 0.993 349 S CB -0.396 62.754 63.200 -0.083 0.000 0.808 349 S HN 0.706 nan 8.310 nan 0.000 0.478 350 W N 2.664 123.973 121.300 0.014 0.000 2.364 350 W HA 0.134 4.824 4.660 0.050 0.000 0.281 350 W C 1.648 178.021 176.519 -0.242 0.000 1.219 350 W CA 0.230 57.527 57.345 -0.080 0.000 1.220 350 W CB -0.932 28.547 29.460 0.032 0.000 1.127 350 W HN 0.539 nan 8.180 nan 0.000 0.556 351 I N -4.890 115.719 120.570 0.064 0.000 3.399 351 I HA 0.320 4.520 4.170 0.050 0.000 0.345 351 I C -0.423 175.744 176.117 0.084 0.000 1.512 351 I CA -0.826 60.464 61.300 -0.016 0.000 1.047 351 I CB -1.080 37.011 38.000 0.152 0.000 1.552 351 I HN -0.238 nan 8.210 nan 0.000 0.494 352 F N 0.740 120.750 119.950 0.100 0.000 3.074 352 F HA -0.276 4.280 4.527 0.049 0.000 0.289 352 F C 0.644 176.474 175.800 0.050 0.000 0.863 352 F CA 1.036 59.071 58.000 0.059 0.000 1.121 352 F CB -2.473 36.544 39.000 0.028 0.000 1.169 352 F HN 0.589 nan 8.300 nan 0.000 0.570 353 D N -1.654 118.830 120.400 0.139 0.000 3.077 353 D HA -0.234 4.436 4.640 0.050 0.000 0.217 353 D C 0.763 177.129 176.300 0.111 0.000 1.162 353 D CA 1.273 55.328 54.000 0.092 0.000 0.943 353 D CB -0.602 40.236 40.800 0.064 0.000 1.122 353 D HN 0.578 nan 8.370 nan 0.000 0.413 354 R N 0.427 121.022 120.500 0.159 0.000 2.694 354 R HA 0.231 4.601 4.340 0.050 0.000 0.268 354 R C 0.930 177.320 176.300 0.150 0.000 1.061 354 R CA 0.244 56.428 56.100 0.141 0.000 1.133 354 R CB 0.568 30.962 30.300 0.157 0.000 1.020 354 R HN 0.186 nan 8.270 nan 0.000 0.475 355 Q N 1.215 121.086 119.800 0.119 0.000 2.245 355 Q HA 0.460 4.830 4.340 0.050 0.000 0.256 355 Q C -0.533 175.549 176.000 0.137 0.000 0.942 355 Q CA -0.801 55.078 55.803 0.127 0.000 0.896 355 Q CB 2.243 31.021 28.738 0.066 0.000 1.272 355 Q HN 0.439 nan 8.270 nan 0.000 0.442 356 V N -1.581 118.442 119.914 0.181 0.000 2.962 356 V HA 0.547 4.696 4.120 0.050 0.000 0.313 356 V C -0.692 175.475 176.094 0.121 0.000 1.099 356 V CA -1.276 61.100 62.300 0.127 0.000 0.971 356 V CB 1.935 33.800 31.823 0.071 0.000 1.028 356 V HN 0.714 nan 8.190 nan 0.000 0.430 357 K N 2.145 122.590 120.400 0.076 0.000 2.412 357 K HA 0.391 4.741 4.320 0.050 0.000 0.281 357 K C -0.457 176.182 176.600 0.064 0.000 1.027 357 K CA -0.468 55.853 56.287 0.057 0.000 0.989 357 K CB 0.670 33.194 32.500 0.039 0.000 0.935 357 K HN 0.637 nan 8.250 nan 0.000 0.475 358 L N 0.000 121.257 121.223 0.056 0.000 2.949 358 L HA 0.000 4.370 4.340 0.050 0.000 0.249 358 L CA 0.000 54.877 54.840 0.062 0.000 0.813 358 L CB 0.000 42.090 42.059 0.051 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502