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 2uxq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIQMKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKRLQQL DATA SEQUENCE NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 K N 2.474 122.846 120.400 -0.047 0.000 2.219 2 K HA 0.477 4.796 4.320 -0.001 0.000 0.258 2 K C -0.508 176.056 176.600 -0.060 0.000 1.008 2 K CA -0.368 55.881 56.287 -0.063 0.000 0.928 2 K CB 0.652 33.091 32.500 -0.102 0.000 0.983 2 K HN 0.543 nan 8.250 nan 0.000 0.484 3 I N 3.026 123.549 120.570 -0.078 0.000 2.683 3 I HA -0.126 4.044 4.170 -0.001 0.000 0.286 3 I C 0.593 176.666 176.117 -0.074 0.000 1.175 3 I CA 0.339 61.593 61.300 -0.076 0.000 1.429 3 I CB 0.242 38.173 38.000 -0.115 0.000 1.371 3 I HN 0.271 nan 8.210 nan 0.000 0.569 4 Q N 7.208 126.979 119.800 -0.047 0.000 2.230 4 Q HA 0.538 4.878 4.340 -0.001 0.000 0.253 4 Q C -0.566 175.416 176.000 -0.030 0.000 0.919 4 Q CA -0.298 55.483 55.803 -0.038 0.000 0.908 4 Q CB 2.074 30.798 28.738 -0.024 0.000 1.245 4 Q HN 0.568 nan 8.270 nan 0.000 0.437 5 M N 1.392 120.976 119.600 -0.027 0.000 2.472 5 M HA 0.313 4.792 4.480 -0.001 0.000 0.331 5 M C 1.075 177.373 176.300 -0.003 0.000 1.170 5 M CA -0.409 54.883 55.300 -0.014 0.000 1.009 5 M CB 1.902 34.492 32.600 -0.016 0.000 1.672 5 M HN 0.495 nan 8.290 nan 0.000 0.453 6 K N 0.665 121.070 120.400 0.009 0.000 2.128 6 K HA 0.122 4.441 4.320 -0.001 0.000 0.202 6 K C -0.212 176.408 176.600 0.033 0.000 1.050 6 K CA 0.921 57.222 56.287 0.022 0.000 0.966 6 K CB 0.599 33.118 32.500 0.031 0.000 0.759 6 K HN 0.695 nan 8.250 nan 0.000 0.454 7 T N 2.946 117.520 114.554 0.034 0.000 2.861 7 T HA 0.363 4.713 4.350 -0.001 0.000 0.287 7 T C -2.853 171.831 174.700 -0.025 0.000 1.003 7 T CA -1.715 60.411 62.100 0.043 0.000 0.977 7 T CB 1.968 70.900 68.868 0.106 0.000 0.996 7 T HN -0.012 nan 8.240 nan 0.000 0.448 8 P HA 0.216 nan 4.420 nan 0.000 0.271 8 P C -0.589 176.603 177.300 -0.180 0.000 1.216 8 P CA -0.729 62.249 63.100 -0.204 0.000 0.776 8 P CB 0.476 31.947 31.700 -0.381 0.000 0.881 9 L N 4.598 125.790 121.223 -0.052 0.000 2.367 9 L HA 0.130 4.470 4.340 -0.001 0.000 0.275 9 L C -0.375 176.501 176.870 0.010 0.000 1.129 9 L CA -0.259 54.585 54.840 0.008 0.000 0.839 9 L CB 0.657 42.753 42.059 0.062 0.000 1.133 9 L HN 0.086 nan 8.230 nan 0.000 0.453 10 V N 5.230 125.172 119.914 0.046 0.000 2.470 10 V HA 0.198 4.318 4.120 -0.001 0.000 0.276 10 V C 0.302 176.457 176.094 0.102 0.000 1.040 10 V CA -0.406 61.962 62.300 0.113 0.000 1.008 10 V CB 0.675 32.568 31.823 0.116 0.000 0.990 10 V HN 0.813 nan 8.190 nan 0.000 0.477 11 E N 4.890 125.197 120.200 0.179 0.000 2.145 11 E HA 0.494 4.843 4.350 -0.001 0.000 0.270 11 E C -1.716 174.949 176.600 0.108 0.000 0.906 11 E CA -0.859 55.651 56.400 0.182 0.000 0.761 11 E CB 1.399 31.328 29.700 0.380 0.000 1.116 11 E HN 0.495 nan 8.360 nan 0.000 0.408 12 L N 4.835 126.070 121.223 0.020 0.000 2.295 12 L HA 0.304 4.643 4.340 -0.001 0.000 0.281 12 L C 0.016 176.700 176.870 -0.310 0.000 1.018 12 L CA -0.486 54.271 54.840 -0.138 0.000 0.841 12 L CB 1.070 43.047 42.059 -0.136 0.000 1.218 12 L HN 0.566 nan 8.230 nan 0.000 0.424 13 D N 1.114 121.267 120.400 -0.412 0.000 2.377 13 D HA 0.630 5.270 4.640 -0.001 0.000 0.245 13 D C 0.292 176.317 176.300 -0.458 0.000 1.196 13 D CA 0.232 53.912 54.000 -0.534 0.000 0.962 13 D CB 1.845 42.499 40.800 -0.243 0.000 1.127 13 D HN 0.554 nan 8.370 nan 0.000 0.471 14 G N 0.108 108.628 108.800 -0.466 0.000 3.195 14 G HA2 0.359 4.319 3.960 -0.001 0.000 0.217 14 G HA3 0.359 4.319 3.960 -0.001 0.000 0.217 14 G C -1.090 173.661 174.900 -0.248 0.000 1.166 14 G CA -0.369 44.523 45.100 -0.347 0.000 0.812 14 G HN 0.468 nan 8.290 nan 0.000 0.617 15 D N -0.233 120.030 120.400 -0.228 0.000 2.490 15 D HA 0.441 5.081 4.640 -0.001 0.000 0.232 15 D C 0.127 176.260 176.300 -0.278 0.000 1.053 15 D CA -0.192 53.672 54.000 -0.227 0.000 0.914 15 D CB 2.508 43.181 40.800 -0.211 0.000 1.431 15 D HN 0.580 nan 8.370 nan 0.000 0.483 16 E N -0.511 119.383 120.200 -0.509 0.000 3.401 16 E HA -0.346 4.004 4.350 -0.001 0.000 0.352 16 E C 0.993 177.287 176.600 -0.510 0.000 1.523 16 E CA 1.106 56.895 56.400 -1.017 0.000 1.794 16 E CB -0.686 28.716 29.700 -0.497 0.000 1.792 16 E HN 0.365 nan 8.360 nan 0.000 0.471 17 M N 0.993 120.520 119.600 -0.123 0.000 2.175 17 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 17 M C 2.333 178.686 176.300 0.087 0.000 1.063 17 M CA 2.792 58.158 55.300 0.109 0.000 1.119 17 M CB -0.386 32.343 32.600 0.215 0.000 1.377 17 M HN 0.591 nan 8.290 nan 0.000 0.415 18 T N -2.207 112.388 114.554 0.068 0.000 2.867 18 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 18 T C 2.014 176.779 174.700 0.108 0.000 1.057 18 T CA 1.380 63.556 62.100 0.127 0.000 1.136 18 T CB -0.598 68.328 68.868 0.096 0.000 0.874 18 T HN 0.489 nan 8.240 nan 0.000 0.466 19 R N 0.738 121.230 120.500 -0.014 0.000 2.096 19 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 19 R C 2.295 178.677 176.300 0.138 0.000 1.127 19 R CA 1.282 57.385 56.100 0.004 0.000 0.968 19 R CB -0.599 29.658 30.300 -0.072 0.000 0.861 19 R HN 0.356 nan 8.270 nan 0.000 0.440 20 V N 1.326 121.304 119.914 0.107 0.000 2.343 20 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 20 V C 2.277 178.454 176.094 0.138 0.000 1.051 20 V CA 1.653 64.009 62.300 0.093 0.000 1.036 20 V CB -0.295 31.455 31.823 -0.122 0.000 0.654 20 V HN 0.354 nan 8.190 nan 0.000 0.451 21 L N -1.515 119.817 121.223 0.181 0.000 2.313 21 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 21 L C 2.326 179.382 176.870 0.311 0.000 1.119 21 L CA 1.028 56.002 54.840 0.223 0.000 0.809 21 L CB -0.477 41.724 42.059 0.237 0.000 0.933 21 L HN 0.523 nan 8.230 nan 0.000 0.449 22 W N 3.251 124.644 121.300 0.155 0.000 2.317 22 W HA -0.171 4.488 4.660 -0.001 0.000 0.318 22 W C -0.594 176.002 176.519 0.129 0.000 1.227 22 W CA 1.872 59.345 57.345 0.213 0.000 1.269 22 W CB -1.123 28.497 29.460 0.267 0.000 1.155 22 W HN 0.110 nan 8.180 nan 0.000 0.484 23 P HA -0.172 nan 4.420 nan 0.000 0.221 23 P C 1.841 179.148 177.300 0.011 0.000 1.150 23 P CA 1.567 64.732 63.100 0.109 0.000 0.800 23 P CB -0.391 31.394 31.700 0.141 0.000 0.787 24 L N -1.044 120.213 121.223 0.057 0.000 2.093 24 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 24 L C 2.797 179.647 176.870 -0.032 0.000 1.085 24 L CA 1.159 56.017 54.840 0.030 0.000 0.755 24 L CB -0.890 41.217 42.059 0.081 0.000 0.904 24 L HN -0.137 nan 8.230 nan 0.000 0.435 25 I N 0.158 120.690 120.570 -0.063 0.000 2.179 25 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 25 I C 2.629 178.541 176.117 -0.343 0.000 1.088 25 I CA 1.495 62.688 61.300 -0.179 0.000 1.357 25 I CB -0.274 37.591 38.000 -0.226 0.000 1.051 25 I HN 0.216 nan 8.210 nan 0.000 0.409 26 K N 0.533 120.651 120.400 -0.471 0.000 2.009 26 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 26 K C 1.802 178.236 176.600 -0.276 0.000 1.049 26 K CA 1.892 57.880 56.287 -0.498 0.000 0.929 26 K CB -0.315 31.899 32.500 -0.478 0.000 0.714 26 K HN 0.261 nan 8.250 nan 0.000 0.440 27 D N 0.570 120.863 120.400 -0.178 0.000 2.104 27 D HA -0.132 4.508 4.640 -0.001 0.000 0.194 27 D C 1.857 178.089 176.300 -0.113 0.000 0.994 27 D CA 1.268 55.193 54.000 -0.126 0.000 0.830 27 D CB 0.064 40.821 40.800 -0.072 0.000 0.959 27 D HN 0.046 nan 8.370 nan 0.000 0.452 28 K N -0.241 120.116 120.400 -0.073 0.000 2.242 28 K HA 0.181 4.500 4.320 -0.001 0.000 0.200 28 K C 2.105 178.756 176.600 0.084 0.000 1.050 28 K CA 0.260 56.538 56.287 -0.015 0.000 0.981 28 K CB 0.303 32.803 32.500 -0.000 0.000 0.795 28 K HN 0.233 nan 8.250 nan 0.000 0.477 29 L N -0.322 120.938 121.223 0.063 0.000 2.642 29 L HA 0.204 4.544 4.340 -0.001 0.000 0.233 29 L C 1.791 178.849 176.870 0.313 0.000 1.077 29 L CA 0.199 55.156 54.840 0.196 0.000 0.879 29 L CB 0.108 42.191 42.059 0.039 0.000 1.151 29 L HN -0.047 nan 8.230 nan 0.000 0.495 30 L N -1.334 119.912 121.223 0.039 0.000 2.614 30 L HA 0.116 4.456 4.340 -0.001 0.000 0.185 30 L C 2.122 178.882 176.870 -0.183 0.000 1.098 30 L CA 0.122 54.911 54.840 -0.085 0.000 0.852 30 L CB -0.286 41.576 42.059 -0.328 0.000 1.213 30 L HN 0.027 nan 8.230 nan 0.000 0.491 31 L N 0.887 121.964 121.223 -0.243 0.000 2.127 31 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 31 L C -0.475 176.182 176.870 -0.355 0.000 1.089 31 L CA 1.403 56.084 54.840 -0.263 0.000 0.757 31 L CB -1.437 40.487 42.059 -0.224 0.000 0.899 31 L HN 0.231 nan 8.230 nan 0.000 0.434 32 P HA -0.126 nan 4.420 nan 0.000 0.225 32 P C 0.856 177.574 177.300 -0.970 0.000 1.148 32 P CA 1.494 64.076 63.100 -0.864 0.000 0.779 32 P CB 0.055 31.003 31.700 -1.253 0.000 0.780 33 F N -2.371 117.452 119.950 -0.211 0.000 2.778 33 F HA 0.326 4.853 4.527 -0.001 0.000 0.314 33 F C 0.992 176.565 175.800 -0.378 0.000 1.073 33 F CA -0.233 57.594 58.000 -0.289 0.000 1.218 33 F CB 0.383 39.140 39.000 -0.406 0.000 1.037 33 F HN -0.325 nan 8.300 nan 0.000 0.594 34 I N 0.372 120.785 120.570 -0.261 0.000 2.533 34 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 34 I C -0.933 175.075 176.117 -0.181 0.000 1.056 34 I CA -0.868 60.286 61.300 -0.243 0.000 1.057 34 I CB 1.758 39.577 38.000 -0.303 0.000 1.240 34 I HN -0.196 nan 8.210 nan 0.000 0.423 35 D N 6.011 126.332 120.400 -0.133 0.000 2.545 35 D HA 0.148 4.787 4.640 -0.001 0.000 0.227 35 D C -0.248 176.001 176.300 -0.085 0.000 1.150 35 D CA -0.101 53.838 54.000 -0.103 0.000 1.046 35 D CB 0.501 41.255 40.800 -0.077 0.000 1.098 35 D HN 0.183 nan 8.370 nan 0.000 0.502 36 L N 2.218 123.383 121.223 -0.096 0.000 2.410 36 L HA 0.038 4.377 4.340 -0.001 0.000 0.273 36 L C 0.116 176.968 176.870 -0.030 0.000 1.144 36 L CA 0.411 55.211 54.840 -0.067 0.000 0.863 36 L CB 0.478 42.478 42.059 -0.099 0.000 1.140 36 L HN 0.142 nan 8.230 nan 0.000 0.463 37 Q N 4.123 123.919 119.800 -0.006 0.000 2.348 37 Q HA 0.506 4.845 4.340 -0.001 0.000 0.265 37 Q C -0.567 175.447 176.000 0.023 0.000 0.998 37 Q CA -0.515 55.286 55.803 -0.004 0.000 0.831 37 Q CB 1.645 30.369 28.738 -0.024 0.000 1.251 37 Q HN 0.766 nan 8.270 nan 0.000 0.456 38 T N -0.889 113.694 114.554 0.047 0.000 2.906 38 T HA 0.450 4.800 4.350 -0.001 0.000 0.295 38 T C -0.581 174.153 174.700 0.056 0.000 1.075 38 T CA -0.994 61.157 62.100 0.087 0.000 1.005 38 T CB 2.038 71.049 68.868 0.239 0.000 1.136 38 T HN 0.266 nan 8.240 nan 0.000 0.498 39 E N 1.826 122.061 120.200 0.059 0.000 2.102 39 E HA 0.218 4.567 4.350 -0.001 0.000 0.263 39 E C -1.571 175.131 176.600 0.170 0.000 0.894 39 E CA -0.438 56.015 56.400 0.087 0.000 0.746 39 E CB 1.485 31.240 29.700 0.092 0.000 1.129 39 E HN 0.722 nan 8.360 nan 0.000 0.416 40 Y N 3.176 123.429 120.300 -0.079 0.000 2.313 40 Y HA 0.224 4.774 4.550 -0.001 0.000 0.332 40 Y C -1.245 174.443 175.900 -0.354 0.000 1.071 40 Y CA -0.410 57.659 58.100 -0.051 0.000 1.169 40 Y CB 0.525 38.985 38.460 0.001 0.000 1.192 40 Y HN 0.343 nan 8.280 nan 0.000 0.487 41 Y N 4.490 124.488 120.300 -0.504 0.000 2.326 41 Y HA 0.201 4.751 4.550 -0.001 0.000 0.329 41 Y C -0.547 174.951 175.900 -0.671 0.000 0.973 41 Y CA -1.317 56.542 58.100 -0.401 0.000 1.162 41 Y CB 1.182 39.512 38.460 -0.217 0.000 1.147 41 Y HN 0.555 nan 8.280 nan 0.000 0.456 42 D N 3.841 123.983 120.400 -0.431 0.000 2.393 42 D HA 0.150 4.790 4.640 -0.001 0.000 0.232 42 D C -0.242 175.942 176.300 -0.193 0.000 1.192 42 D CA 0.024 53.828 54.000 -0.328 0.000 0.882 42 D CB 0.862 41.635 40.800 -0.045 0.000 1.038 42 D HN 0.421 nan 8.370 nan 0.000 0.499 43 L N 3.370 124.460 121.223 -0.222 0.000 2.728 43 L HA 0.329 4.668 4.340 -0.001 0.000 0.235 43 L C 1.529 178.282 176.870 -0.195 0.000 1.197 43 L CA -0.228 54.496 54.840 -0.193 0.000 0.992 43 L CB -0.133 41.811 42.059 -0.192 0.000 1.263 43 L HN 0.400 nan 8.230 nan 0.000 0.484 44 G N -0.580 108.116 108.800 -0.174 0.000 2.474 44 G HA2 0.025 3.984 3.960 -0.001 0.000 0.233 44 G HA3 0.025 3.984 3.960 -0.001 0.000 0.233 44 G C 1.251 176.042 174.900 -0.182 0.000 1.278 44 G CA -0.243 44.760 45.100 -0.163 0.000 0.861 44 G HN 0.201 nan 8.290 nan 0.000 0.567 45 I N 0.587 121.016 120.570 -0.235 0.000 2.248 45 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 45 I C 2.454 178.458 176.117 -0.190 0.000 1.107 45 I CA 1.809 62.953 61.300 -0.260 0.000 1.373 45 I CB -0.161 37.578 38.000 -0.435 0.000 1.055 45 I HN 0.772 nan 8.210 nan 0.000 0.418 46 E N -0.498 119.622 120.200 -0.135 0.000 2.107 46 E HA -0.252 4.098 4.350 -0.001 0.000 0.191 46 E C 2.018 178.590 176.600 -0.047 0.000 0.982 46 E CA 1.145 57.534 56.400 -0.019 0.000 0.809 46 E CB -0.105 29.637 29.700 0.071 0.000 0.756 46 E HN 0.457 nan 8.360 nan 0.000 0.459 47 E N 1.317 121.471 120.200 -0.077 0.000 2.106 47 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 47 E C 1.894 178.386 176.600 -0.180 0.000 0.984 47 E CA 1.042 57.387 56.400 -0.091 0.000 0.806 47 E CB 0.079 29.740 29.700 -0.066 0.000 0.750 47 E HN 0.067 nan 8.360 nan 0.000 0.458 48 R N 0.126 120.470 120.500 -0.260 0.000 2.091 48 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 48 R C 2.032 177.918 176.300 -0.691 0.000 1.136 48 R CA 1.677 57.502 56.100 -0.459 0.000 0.959 48 R CB -0.398 29.618 30.300 -0.475 0.000 0.856 48 R HN 0.270 nan 8.270 nan 0.000 0.437 49 D N 0.132 120.268 120.400 -0.441 0.000 2.097 49 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 49 D C 2.021 178.263 176.300 -0.095 0.000 0.984 49 D CA 1.065 54.953 54.000 -0.187 0.000 0.826 49 D CB 0.070 40.983 40.800 0.188 0.000 0.973 49 D HN 0.021 nan 8.370 nan 0.000 0.460 50 R N -0.603 119.854 120.500 -0.072 0.000 2.105 50 R HA -0.118 4.222 4.340 -0.001 0.000 0.239 50 R C 1.517 177.776 176.300 -0.069 0.000 1.135 50 R CA 1.871 57.953 56.100 -0.031 0.000 0.967 50 R CB -0.420 29.868 30.300 -0.019 0.000 0.861 50 R HN 0.335 nan 8.270 nan 0.000 0.442 51 T N -1.670 112.792 114.554 -0.154 0.000 3.163 51 T HA 0.119 4.469 4.350 -0.001 0.000 0.252 51 T C 0.117 174.689 174.700 -0.212 0.000 1.056 51 T CA -0.124 61.887 62.100 -0.147 0.000 0.947 51 T CB -0.107 68.680 68.868 -0.136 0.000 1.016 51 T HN 0.299 nan 8.240 nan 0.000 0.554 52 N N 2.251 120.762 118.700 -0.314 0.000 2.716 52 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 52 N C 0.123 175.284 175.510 -0.582 0.000 1.033 52 N CA 1.338 54.140 53.050 -0.413 0.000 0.727 52 N CB -1.552 36.944 38.487 0.015 0.000 0.950 52 N HN 0.694 nan 8.380 nan 0.000 0.541 53 D N -1.701 118.211 120.400 -0.813 0.000 3.079 53 D HA -0.227 4.412 4.640 -0.001 0.000 0.214 53 D C 1.103 177.250 176.300 -0.254 0.000 1.145 53 D CA 1.786 55.468 54.000 -0.528 0.000 0.958 53 D CB -0.731 39.831 40.800 -0.396 0.000 1.117 53 D HN 0.570 nan 8.370 nan 0.000 0.416 54 Q N 0.042 119.722 119.800 -0.200 0.000 2.170 54 Q HA 0.000 4.340 4.340 -0.001 0.000 0.203 54 Q C 2.044 177.987 176.000 -0.095 0.000 0.976 54 Q CA 1.577 57.313 55.803 -0.112 0.000 0.858 54 Q CB -0.356 28.337 28.738 -0.075 0.000 0.907 54 Q HN 0.619 nan 8.270 nan 0.000 0.433 55 I N -0.106 120.400 120.570 -0.107 0.000 2.264 55 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 55 I C 1.700 177.770 176.117 -0.078 0.000 1.111 55 I CA 1.743 63.015 61.300 -0.047 0.000 1.382 55 I CB -0.614 37.354 38.000 -0.054 0.000 1.060 55 I HN 0.226 nan 8.210 nan 0.000 0.418 56 T N 0.908 115.383 114.554 -0.131 0.000 2.684 56 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 56 T C 1.998 176.608 174.700 -0.149 0.000 1.036 56 T CA 2.167 64.181 62.100 -0.143 0.000 1.148 56 T CB -0.411 68.374 68.868 -0.138 0.000 0.863 56 T HN 0.332 nan 8.240 nan 0.000 0.436 57 I N 1.413 121.908 120.570 -0.125 0.000 2.163 57 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 57 I C 2.372 178.398 176.117 -0.152 0.000 1.085 57 I CA 1.321 62.549 61.300 -0.119 0.000 1.347 57 I CB -0.514 37.436 38.000 -0.084 0.000 1.044 57 I HN 0.134 nan 8.210 nan 0.000 0.408 58 D N 1.261 121.580 120.400 -0.135 0.000 2.116 58 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 58 D C 2.243 178.266 176.300 -0.461 0.000 0.998 58 D CA 1.764 55.672 54.000 -0.153 0.000 0.836 58 D CB -0.310 40.512 40.800 0.036 0.000 0.951 58 D HN 0.387 nan 8.370 nan 0.000 0.449 59 A N 0.906 123.364 122.820 -0.604 0.000 1.902 59 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 59 A C 2.321 179.603 177.584 -0.502 0.000 1.181 59 A CA 2.321 53.814 52.037 -0.907 0.000 0.623 59 A CB -0.789 17.901 19.000 -0.517 0.000 0.818 59 A HN 0.243 nan 8.150 nan 0.000 0.443 60 A N -0.398 122.229 122.820 -0.322 0.000 1.902 60 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 60 A C 1.932 179.353 177.584 -0.271 0.000 1.181 60 A CA 1.716 53.605 52.037 -0.246 0.000 0.623 60 A CB -0.458 18.432 19.000 -0.182 0.000 0.818 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 E N 0.013 120.062 120.200 -0.252 0.000 2.085 61 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 61 E C 2.322 178.788 176.600 -0.223 0.000 0.994 61 E CA 1.300 57.565 56.400 -0.225 0.000 0.801 61 E CB -0.626 28.977 29.700 -0.162 0.000 0.743 61 E HN 0.591 nan 8.360 nan 0.000 0.453 62 A N 1.075 123.756 122.820 -0.232 0.000 1.933 62 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 62 A C 2.328 179.902 177.584 -0.016 0.000 1.175 62 A CA 1.038 53.024 52.037 -0.085 0.000 0.628 62 A CB -0.602 18.335 19.000 -0.104 0.000 0.814 62 A HN 0.180 nan 8.150 nan 0.000 0.444 63 I N -0.540 119.952 120.570 -0.129 0.000 2.226 63 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 63 I C 2.404 178.390 176.117 -0.218 0.000 1.100 63 I CA 1.589 62.837 61.300 -0.087 0.000 1.374 63 I CB -0.296 37.634 38.000 -0.115 0.000 1.057 63 I HN 0.289 nan 8.210 nan 0.000 0.413 64 K N 0.824 120.942 120.400 -0.470 0.000 2.057 64 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 64 K C 2.157 178.613 176.600 -0.240 0.000 1.049 64 K CA 1.368 57.231 56.287 -0.707 0.000 0.931 64 K CB -0.171 31.935 32.500 -0.657 0.000 0.714 64 K HN 0.226 nan 8.250 nan 0.000 0.440 65 K N 0.303 120.567 120.400 -0.226 0.000 2.002 65 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 65 K C 1.787 178.225 176.600 -0.270 0.000 1.048 65 K CA 1.674 57.781 56.287 -0.300 0.000 0.930 65 K CB -0.070 32.117 32.500 -0.522 0.000 0.714 65 K HN 0.168 nan 8.250 nan 0.000 0.438 66 Y N -1.702 118.624 120.300 0.044 0.000 2.389 66 Y HA 0.150 4.700 4.550 -0.001 0.000 0.292 66 Y C 1.804 177.782 175.900 0.130 0.000 1.117 66 Y CA 0.579 58.728 58.100 0.083 0.000 1.195 66 Y CB 0.927 39.435 38.460 0.080 0.000 1.076 66 Y HN 0.464 nan 8.280 nan 0.000 0.548 67 G N -0.580 108.398 108.800 0.296 0.000 2.352 67 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.204 67 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.204 67 G C -0.477 174.657 174.900 0.390 0.000 1.004 67 G CA -0.087 45.227 45.100 0.356 0.000 0.648 67 G HN 0.071 nan 8.290 nan 0.000 0.491 68 V N 0.854 120.958 119.914 0.316 0.000 2.623 68 V HA 0.811 4.931 4.120 -0.001 0.000 0.304 68 V C 0.425 176.647 176.094 0.214 0.000 1.054 68 V CA -0.094 62.397 62.300 0.319 0.000 0.882 68 V CB 1.547 33.530 31.823 0.266 0.000 1.002 68 V HN 1.057 nan 8.190 nan 0.000 0.424 69 G N 1.723 110.648 108.800 0.209 0.000 2.481 69 G HA2 0.662 4.621 3.960 -0.001 0.000 0.315 69 G HA3 0.662 4.621 3.960 -0.001 0.000 0.315 69 G C -1.611 173.363 174.900 0.123 0.000 1.231 69 G CA -0.802 44.369 45.100 0.117 0.000 0.968 69 G HN 0.673 nan 8.290 nan 0.000 0.482 70 V N 1.039 120.952 119.914 -0.001 0.000 2.448 70 V HA 0.738 4.858 4.120 -0.001 0.000 0.295 70 V C -0.535 175.559 176.094 0.000 0.000 1.025 70 V CA -0.933 61.325 62.300 -0.072 0.000 0.859 70 V CB 1.528 33.052 31.823 -0.499 0.000 0.988 70 V HN 0.714 nan 8.190 nan 0.000 0.431 71 K N 5.660 126.080 120.400 0.034 0.000 2.413 71 K HA 0.426 4.746 4.320 -0.001 0.000 0.257 71 K C -0.228 176.283 176.600 -0.149 0.000 0.946 71 K CA -0.493 55.751 56.287 -0.071 0.000 0.823 71 K CB 1.198 33.646 32.500 -0.086 0.000 1.109 71 K HN 0.878 nan 8.250 nan 0.000 0.427 72 N N 1.904 120.273 118.700 -0.551 0.000 2.503 72 N HA 0.171 4.911 4.740 -0.001 0.000 0.267 72 N C -0.514 174.763 175.510 -0.387 0.000 1.214 72 N CA -0.400 52.205 53.050 -0.743 0.000 0.959 72 N CB 0.816 38.418 38.487 -1.474 0.000 1.142 72 N HN 0.652 nan 8.380 nan 0.000 0.455 73 A N 1.460 124.103 122.820 -0.296 0.000 2.540 73 A HA 0.200 4.519 4.320 -0.001 0.000 0.239 73 A C 0.150 177.607 177.584 -0.210 0.000 1.061 73 A CA 0.144 52.038 52.037 -0.237 0.000 0.758 73 A CB -0.138 18.722 19.000 -0.233 0.000 0.991 73 A HN 0.696 nan 8.150 nan 0.000 0.502 74 T N 0.057 114.509 114.554 -0.169 0.000 2.916 74 T HA 0.670 5.020 4.350 -0.001 0.000 0.292 74 T C -0.243 174.391 174.700 -0.110 0.000 1.055 74 T CA -0.637 61.369 62.100 -0.156 0.000 1.009 74 T CB 0.910 69.684 68.868 -0.155 0.000 1.118 74 T HN 0.405 nan 8.240 nan 0.000 0.497 75 I N 1.910 122.413 120.570 -0.113 0.000 2.441 75 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 75 I C 0.364 176.452 176.117 -0.048 0.000 1.049 75 I CA -0.328 60.927 61.300 -0.075 0.000 1.381 75 I CB 1.149 39.089 38.000 -0.101 0.000 1.409 75 I HN 0.690 nan 8.210 nan 0.000 0.523 76 T N 7.905 122.448 114.554 -0.019 0.000 2.811 76 T HA 0.267 4.616 4.350 -0.001 0.000 0.309 76 T C -2.247 172.462 174.700 0.015 0.000 1.005 76 T CA -1.126 60.977 62.100 0.005 0.000 0.955 76 T CB 0.301 69.171 68.868 0.004 0.000 0.970 76 T HN 0.391 nan 8.240 nan 0.000 0.496 77 P HA 0.190 nan 4.420 nan 0.000 0.282 77 P C -0.280 177.027 177.300 0.011 0.000 1.274 77 P CA -0.577 62.543 63.100 0.033 0.000 0.770 77 P CB 0.655 32.393 31.700 0.063 0.000 0.867 78 N N 3.072 121.780 118.700 0.013 0.000 2.374 78 N HA -0.006 4.734 4.740 -0.001 0.000 0.284 78 N C 1.111 176.623 175.510 0.003 0.000 1.280 78 N CA -0.197 52.853 53.050 -0.000 0.000 0.963 78 N CB -0.145 38.344 38.487 0.003 0.000 1.141 78 N HN 0.189 nan 8.380 nan 0.000 0.565 79 Q N -0.948 118.849 119.800 -0.005 0.000 2.167 79 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 79 Q C 0.622 176.635 176.000 0.021 0.000 0.970 79 Q CA 1.544 57.346 55.803 -0.003 0.000 0.855 79 Q CB -0.392 28.338 28.738 -0.013 0.000 0.911 79 Q HN 0.593 nan 8.270 nan 0.000 0.438 80 D N -0.532 119.885 120.400 0.029 0.000 2.123 80 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 80 D C 1.742 178.093 176.300 0.086 0.000 0.992 80 D CA 0.877 54.905 54.000 0.047 0.000 0.833 80 D CB 0.001 40.824 40.800 0.039 0.000 0.954 80 D HN 0.170 nan 8.370 nan 0.000 0.455 81 R N 0.544 121.104 120.500 0.101 0.000 2.092 81 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 81 R C 2.466 178.889 176.300 0.204 0.000 1.119 81 R CA 0.262 56.470 56.100 0.181 0.000 0.970 81 R CB -1.079 29.301 30.300 0.133 0.000 0.864 81 R HN 0.175 nan 8.270 nan 0.000 0.440 82 V N 1.718 121.699 119.914 0.111 0.000 2.282 82 V HA -0.273 3.847 4.120 -0.001 0.000 0.249 82 V C 2.220 178.378 176.094 0.106 0.000 1.057 82 V CA 1.998 64.352 62.300 0.089 0.000 1.032 82 V CB -0.438 31.390 31.823 0.009 0.000 0.645 82 V HN 0.387 nan 8.190 nan 0.000 0.447 83 E N -0.379 119.871 120.200 0.082 0.000 2.051 83 E HA -0.264 4.086 4.350 -0.001 0.000 0.192 83 E C 2.313 178.958 176.600 0.075 0.000 0.991 83 E CA 1.339 57.778 56.400 0.066 0.000 0.799 83 E CB -0.199 29.529 29.700 0.047 0.000 0.748 83 E HN 0.695 nan 8.360 nan 0.000 0.449 84 E N 0.052 120.311 120.200 0.099 0.000 2.070 84 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 84 E C 1.205 177.763 176.600 -0.071 0.000 1.004 84 E CA 1.258 57.684 56.400 0.043 0.000 0.805 84 E CB 0.010 29.778 29.700 0.114 0.000 0.744 84 E HN 0.331 nan 8.360 nan 0.000 0.451 85 Y N -1.002 119.355 120.300 0.094 0.000 2.458 85 Y HA 0.269 4.818 4.550 -0.001 0.000 0.256 85 Y C 1.043 176.995 175.900 0.086 0.000 1.159 85 Y CA 0.378 58.536 58.100 0.097 0.000 1.261 85 Y CB 1.372 39.898 38.460 0.109 0.000 1.119 85 Y HN 0.205 nan 8.280 nan 0.000 0.524 86 G N 1.573 110.480 108.800 0.177 0.000 2.314 86 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.292 86 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.292 86 G C -0.145 174.845 174.900 0.149 0.000 1.059 86 G CA 0.042 45.220 45.100 0.129 0.000 0.982 86 G HN 0.269 nan 8.290 nan 0.000 0.505 87 L N -1.291 120.027 121.223 0.159 0.000 2.439 87 L HA 0.383 4.723 4.340 -0.001 0.000 0.261 87 L C 1.881 178.794 176.870 0.071 0.000 1.153 87 L CA -0.664 54.280 54.840 0.173 0.000 0.808 87 L CB 0.561 42.730 42.059 0.182 0.000 1.126 87 L HN 0.136 nan 8.230 nan 0.000 0.460 88 K N 0.453 120.911 120.400 0.096 0.000 2.155 88 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 88 K C 0.002 176.430 176.600 -0.286 0.000 1.052 88 K CA 0.922 57.191 56.287 -0.029 0.000 0.948 88 K CB 0.100 32.675 32.500 0.125 0.000 0.728 88 K HN 0.712 nan 8.250 nan 0.000 0.448 89 E N -0.744 119.097 120.200 -0.598 0.000 2.432 89 E HA 0.084 4.434 4.350 -0.001 0.000 0.279 89 E C -1.445 174.685 176.600 -0.784 0.000 1.099 89 E CA -0.840 55.128 56.400 -0.719 0.000 0.859 89 E CB 0.494 29.677 29.700 -0.861 0.000 1.402 89 E HN -0.127 nan 8.360 nan 0.000 0.451 90 Q N 1.296 120.810 119.800 -0.476 0.000 2.641 90 Q HA 0.130 4.469 4.340 -0.001 0.000 0.225 90 Q C -1.044 174.805 176.000 -0.252 0.000 1.309 90 Q CA -0.110 55.523 55.803 -0.283 0.000 0.935 90 Q CB -0.331 28.314 28.738 -0.154 0.000 1.557 90 Q HN 0.267 nan 8.270 nan 0.000 0.563 91 W N 2.545 123.824 121.300 -0.034 0.000 2.314 91 W HA -0.033 4.626 4.660 -0.000 0.000 0.339 91 W C 0.995 177.484 176.519 -0.050 0.000 1.293 91 W CA -0.204 57.116 57.345 -0.042 0.000 1.288 91 W CB 0.279 29.710 29.460 -0.049 0.000 1.186 91 W HN 0.300 nan 8.180 nan 0.000 0.566 92 K N 2.679 123.201 120.400 0.203 0.000 2.414 92 K HA 0.023 4.342 4.320 -0.001 0.000 0.272 92 K C 0.658 177.295 176.600 0.063 0.000 0.993 92 K CA -0.325 56.012 56.287 0.083 0.000 0.964 92 K CB 0.674 33.207 32.500 0.055 0.000 0.925 92 K HN 0.444 nan 8.250 nan 0.000 0.487 93 S N 4.478 120.191 115.700 0.023 0.000 2.885 93 S HA 0.008 4.478 4.470 -0.001 0.000 0.334 93 S C -1.707 172.883 174.600 -0.017 0.000 1.224 93 S CA -1.049 57.153 58.200 0.003 0.000 1.080 93 S CB 0.398 63.602 63.200 0.008 0.000 0.801 93 S HN 0.481 nan 8.310 nan 0.000 0.510 94 P HA -0.055 nan 4.420 nan 0.000 0.220 94 P C 1.014 178.270 177.300 -0.074 0.000 1.148 94 P CA 0.890 63.950 63.100 -0.067 0.000 0.803 94 P CB 0.028 31.670 31.700 -0.096 0.000 0.782 95 N N 0.102 118.760 118.700 -0.070 0.000 2.142 95 N HA -0.100 4.640 4.740 -0.001 0.000 0.186 95 N C 1.796 177.256 175.510 -0.084 0.000 1.023 95 N CA 1.549 54.550 53.050 -0.082 0.000 0.852 95 N CB -0.855 37.583 38.487 -0.081 0.000 0.998 95 N HN 0.081 nan 8.380 nan 0.000 0.424 96 A N 0.796 123.579 122.820 -0.062 0.000 1.902 96 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 96 A C 2.423 179.973 177.584 -0.057 0.000 1.181 96 A CA 1.917 53.917 52.037 -0.060 0.000 0.623 96 A CB -1.074 17.930 19.000 0.007 0.000 0.818 96 A HN 0.271 nan 8.150 nan 0.000 0.443 97 T N -0.302 114.224 114.554 -0.046 0.000 2.708 97 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 97 T C 1.901 176.572 174.700 -0.049 0.000 1.037 97 T CA 1.665 63.739 62.100 -0.043 0.000 1.146 97 T CB -0.439 68.402 68.868 -0.045 0.000 0.865 97 T HN 0.160 nan 8.240 nan 0.000 0.435 98 V N 1.448 121.323 119.914 -0.065 0.000 2.295 98 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 98 V C 2.647 178.717 176.094 -0.040 0.000 1.049 98 V CA 1.624 63.883 62.300 -0.069 0.000 1.024 98 V CB -0.571 31.202 31.823 -0.084 0.000 0.648 98 V HN 0.383 nan 8.190 nan 0.000 0.447 99 R N 0.121 120.592 120.500 -0.048 0.000 2.083 99 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 99 R C 2.460 178.792 176.300 0.053 0.000 1.137 99 R CA 1.648 57.729 56.100 -0.032 0.000 0.951 99 R CB -0.723 29.510 30.300 -0.112 0.000 0.851 99 R HN 0.540 nan 8.270 nan 0.000 0.434 100 A N 0.877 123.717 122.820 0.033 0.000 1.940 100 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 100 A C 2.148 179.840 177.584 0.179 0.000 1.176 100 A CA 1.498 53.606 52.037 0.118 0.000 0.631 100 A CB -0.384 18.628 19.000 0.020 0.000 0.814 100 A HN 0.226 nan 8.150 nan 0.000 0.446 101 M N -1.122 118.520 119.600 0.070 0.000 2.288 101 M HA 0.076 4.555 4.480 -0.001 0.000 0.266 101 M C 1.710 178.033 176.300 0.038 0.000 1.072 101 M CA 0.988 56.305 55.300 0.028 0.000 1.132 101 M CB -0.112 32.465 32.600 -0.039 0.000 1.386 101 M HN 0.351 nan 8.290 nan 0.000 0.432 102 L N -1.593 119.678 121.223 0.080 0.000 2.425 102 L HA 0.140 4.479 4.340 -0.001 0.000 0.215 102 L C 0.368 177.383 176.870 0.240 0.000 1.065 102 L CA -0.215 54.727 54.840 0.170 0.000 0.842 102 L CB -0.097 42.041 42.059 0.133 0.000 1.033 102 L HN 0.221 nan 8.230 nan 0.000 0.474 103 D N -0.571 119.940 120.400 0.184 0.000 10.448 103 D HA -0.026 4.614 4.640 -0.001 0.000 0.360 103 D C 0.006 176.351 176.300 0.075 0.000 3.024 103 D CA 1.453 55.544 54.000 0.151 0.000 2.424 103 D CB -0.244 40.623 40.800 0.111 0.000 1.149 103 D HN 0.458 nan 8.370 nan 0.000 1.024 104 G N -1.172 107.659 108.800 0.052 0.000 2.270 104 G HA2 0.411 4.371 3.960 -0.001 0.000 0.268 104 G HA3 0.411 4.371 3.960 -0.001 0.000 0.268 104 G C -1.141 173.773 174.900 0.024 0.000 1.312 104 G CA 0.291 45.392 45.100 0.002 0.000 1.050 104 G HN 0.878 nan 8.290 nan 0.000 0.474 105 T N 0.138 114.656 114.554 -0.060 0.000 2.881 105 T HA 0.579 4.929 4.350 -0.001 0.000 0.290 105 T C -0.307 174.164 174.700 -0.382 0.000 1.000 105 T CA -0.362 61.602 62.100 -0.228 0.000 0.978 105 T CB 1.942 70.628 68.868 -0.303 0.000 0.997 105 T HN 0.979 nan 8.240 nan 0.000 0.443 106 V N 4.140 123.815 119.914 -0.398 0.000 2.368 106 V HA 0.393 4.512 4.120 -0.001 0.000 0.266 106 V C -0.615 175.220 176.094 -0.432 0.000 1.045 106 V CA -0.631 61.486 62.300 -0.306 0.000 0.899 106 V CB -0.351 31.348 31.823 -0.208 0.000 1.006 106 V HN 0.740 nan 8.190 nan 0.000 0.470 107 F N 4.655 124.559 119.950 -0.077 0.000 2.411 107 F HA 0.576 5.103 4.527 -0.001 0.000 0.355 107 F C 0.851 176.612 175.800 -0.065 0.000 1.117 107 F CA -0.384 57.537 58.000 -0.131 0.000 1.139 107 F CB 0.874 39.761 39.000 -0.187 0.000 1.120 107 F HN 0.297 nan 8.300 nan 0.000 0.493 108 R N 3.113 123.657 120.500 0.073 0.000 2.439 108 R HA 0.478 4.817 4.340 -0.001 0.000 0.310 108 R C -0.857 175.475 176.300 0.054 0.000 0.955 108 R CA -0.976 55.157 56.100 0.055 0.000 0.853 108 R CB 2.217 32.518 30.300 0.002 0.000 1.171 108 R HN 0.552 nan 8.270 nan 0.000 0.449 109 K N 4.185 124.620 120.400 0.060 0.000 2.443 109 K HA 0.446 4.765 4.320 -0.001 0.000 0.252 109 K C -2.620 173.943 176.600 -0.061 0.000 0.933 109 K CA -2.155 54.137 56.287 0.008 0.000 0.792 109 K CB 2.173 34.719 32.500 0.078 0.000 1.185 109 K HN 0.227 nan 8.250 nan 0.000 0.425 110 P HA 0.099 nan 4.420 nan 0.000 0.272 110 P C -0.562 176.616 177.300 -0.202 0.000 1.223 110 P CA 0.001 62.949 63.100 -0.254 0.000 0.784 110 P CB 0.661 31.934 31.700 -0.713 0.000 0.923 111 I N 3.032 123.502 120.570 -0.166 0.000 2.307 111 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 111 I C 0.744 176.794 176.117 -0.111 0.000 1.054 111 I CA -0.248 60.936 61.300 -0.193 0.000 1.218 111 I CB 0.146 37.901 38.000 -0.409 0.000 1.398 111 I HN 0.114 nan 8.210 nan 0.000 0.475 112 M N 6.847 126.403 119.600 -0.074 0.000 2.318 112 M HA 0.539 5.018 4.480 -0.001 0.000 0.347 112 M C -0.422 175.896 176.300 0.030 0.000 1.175 112 M CA -0.834 54.460 55.300 -0.010 0.000 1.075 112 M CB 1.960 34.547 32.600 -0.021 0.000 1.614 112 M HN 0.386 nan 8.290 nan 0.000 0.456 113 V N 0.180 120.128 119.914 0.058 0.000 2.823 113 V HA 0.484 4.603 4.120 -0.001 0.000 0.312 113 V C 0.319 176.454 176.094 0.068 0.000 1.072 113 V CA -0.948 61.389 62.300 0.061 0.000 0.937 113 V CB 1.834 33.693 31.823 0.060 0.000 1.013 113 V HN 0.855 nan 8.190 nan 0.000 0.430 114 K N 1.732 122.167 120.400 0.059 0.000 2.283 114 K HA -0.083 4.237 4.320 -0.001 0.000 0.202 114 K C 1.348 177.978 176.600 0.050 0.000 1.048 114 K CA 2.053 58.373 56.287 0.056 0.000 0.948 114 K CB -0.167 32.361 32.500 0.046 0.000 0.742 114 K HN 0.984 nan 8.250 nan 0.000 0.458 115 N N 0.111 118.838 118.700 0.045 0.000 2.268 115 N HA 0.104 4.843 4.740 -0.001 0.000 0.204 115 N C -0.313 175.217 175.510 0.034 0.000 1.124 115 N CA -0.131 52.939 53.050 0.033 0.000 0.838 115 N CB 0.338 38.838 38.487 0.021 0.000 0.994 115 N HN -0.015 nan 8.380 nan 0.000 0.489 116 I N 0.950 121.551 120.570 0.050 0.000 2.468 116 I HA 0.225 4.395 4.170 -0.001 0.000 0.285 116 I C -0.589 175.572 176.117 0.074 0.000 1.039 116 I CA -0.890 60.441 61.300 0.053 0.000 1.074 116 I CB 1.952 39.987 38.000 0.058 0.000 1.228 116 I HN -0.009 nan 8.210 nan 0.000 0.436 117 K N 6.607 127.036 120.400 0.049 0.000 2.218 117 K HA 0.391 4.711 4.320 -0.001 0.000 0.276 117 K C -2.369 174.249 176.600 0.031 0.000 1.022 117 K CA -1.485 54.829 56.287 0.045 0.000 0.946 117 K CB 0.478 32.984 32.500 0.011 0.000 1.000 117 K HN 0.209 nan 8.250 nan 0.000 0.468 118 P HA 0.030 nan 4.420 nan 0.000 0.269 118 P C 0.089 177.282 177.300 -0.179 0.000 1.215 118 P CA -0.021 63.027 63.100 -0.086 0.000 0.780 118 P CB 0.774 32.371 31.700 -0.173 0.000 0.898 119 S N 0.108 115.668 115.700 -0.232 0.000 2.387 119 S HA -0.068 4.401 4.470 -0.001 0.000 0.230 119 S C 0.879 175.247 174.600 -0.387 0.000 1.035 119 S CA 0.893 58.936 58.200 -0.262 0.000 1.014 119 S CB -0.322 62.733 63.200 -0.243 0.000 0.836 119 S HN 0.309 nan 8.310 nan 0.000 0.466 120 V N 2.919 122.425 119.914 -0.681 0.000 2.408 120 V HA 0.204 4.324 4.120 -0.001 0.000 0.267 120 V C 1.156 176.918 176.094 -0.555 0.000 1.047 120 V CA -0.239 61.553 62.300 -0.847 0.000 0.937 120 V CB 1.036 31.780 31.823 -1.798 0.000 0.999 120 V HN 0.296 nan 8.190 nan 0.000 0.472 121 R N 2.438 122.745 120.500 -0.323 0.000 2.120 121 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 121 R C 2.260 178.507 176.300 -0.089 0.000 1.123 121 R CA 1.469 57.471 56.100 -0.164 0.000 0.975 121 R CB -0.188 30.044 30.300 -0.113 0.000 0.866 121 R HN 0.842 nan 8.270 nan 0.000 0.446 122 S N -0.499 115.148 115.700 -0.087 0.000 2.453 122 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 122 S C 0.257 174.974 174.600 0.196 0.000 1.005 122 S CA 0.018 58.248 58.200 0.050 0.000 0.949 122 S CB -0.092 63.155 63.200 0.078 0.000 0.774 122 S HN 0.206 nan 8.310 nan 0.000 0.510 123 W N 2.848 124.106 121.300 -0.070 0.000 2.469 123 W HA 0.431 5.091 4.660 -0.001 0.000 0.321 123 W C 1.034 177.560 176.519 0.011 0.000 1.415 123 W CA -1.002 56.307 57.345 -0.060 0.000 1.308 123 W CB -0.010 29.316 29.460 -0.224 0.000 1.368 123 W HN 0.378 nan 8.180 nan 0.000 0.546 124 Q N 1.755 121.702 119.800 0.245 0.000 2.245 124 Q HA 0.154 4.493 4.340 -0.001 0.000 0.236 124 Q C 0.042 176.138 176.000 0.161 0.000 0.842 124 Q CA 0.441 56.350 55.803 0.176 0.000 0.945 124 Q CB 1.092 29.898 28.738 0.114 0.000 1.122 124 Q HN 0.442 nan 8.270 nan 0.000 0.506 125 K N 1.256 121.746 120.400 0.150 0.000 2.435 125 K HA 0.444 4.764 4.320 -0.001 0.000 0.251 125 K C -2.704 173.941 176.600 0.075 0.000 0.954 125 K CA -1.978 54.355 56.287 0.078 0.000 0.820 125 K CB 2.291 34.800 32.500 0.016 0.000 1.292 125 K HN -0.187 nan 8.250 nan 0.000 0.436 126 P HA 0.084 nan 4.420 nan 0.000 0.269 126 P C -0.688 176.511 177.300 -0.168 0.000 1.209 126 P CA 0.196 63.151 63.100 -0.242 0.000 0.776 126 P CB 0.532 32.087 31.700 -0.242 0.000 0.876 127 I N 2.100 122.550 120.570 -0.201 0.000 2.362 127 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 127 I C 0.025 176.102 176.117 -0.067 0.000 0.994 127 I CA -1.074 60.135 61.300 -0.152 0.000 1.158 127 I CB 1.855 39.706 38.000 -0.248 0.000 1.315 127 I HN -0.014 nan 8.210 nan 0.000 0.451 128 V N 7.252 127.167 119.914 0.002 0.000 2.394 128 V HA 0.292 4.411 4.120 -0.001 0.000 0.282 128 V C 0.132 176.273 176.094 0.078 0.000 1.031 128 V CA -0.693 61.632 62.300 0.041 0.000 0.881 128 V CB 1.805 33.672 31.823 0.074 0.000 0.982 128 V HN 0.375 nan 8.190 nan 0.000 0.451 129 V N 4.038 123.971 119.914 0.031 0.000 2.383 129 V HA 0.549 4.669 4.120 -0.001 0.000 0.275 129 V C 0.876 176.918 176.094 -0.087 0.000 1.036 129 V CA -0.172 62.103 62.300 -0.042 0.000 0.889 129 V CB 1.487 33.211 31.823 -0.166 0.000 0.985 129 V HN 0.981 nan 8.190 nan 0.000 0.459 130 G N 4.934 113.686 108.800 -0.080 0.000 2.607 130 G HA2 0.433 4.392 3.960 -0.001 0.000 0.332 130 G HA3 0.433 4.392 3.960 -0.001 0.000 0.332 130 G C -0.139 174.680 174.900 -0.134 0.000 1.046 130 G CA -0.557 44.379 45.100 -0.275 0.000 1.099 130 G HN 0.641 nan 8.290 nan 0.000 0.451 131 R N 2.425 122.762 120.500 -0.271 0.000 2.229 131 R HA 0.189 4.529 4.340 -0.001 0.000 0.328 131 R C -0.363 175.762 176.300 -0.292 0.000 1.009 131 R CA -0.691 55.274 56.100 -0.224 0.000 0.864 131 R CB 0.371 30.522 30.300 -0.249 0.000 1.085 131 R HN 0.698 nan 8.270 nan 0.000 0.453 132 H N 3.228 121.893 119.070 -0.675 0.000 3.070 132 H HA -0.001 4.554 4.556 -0.001 0.000 0.313 132 H C 0.413 175.488 175.328 -0.420 0.000 0.997 132 H CA 0.458 55.966 56.048 -0.900 0.000 1.438 132 H CB 1.185 30.065 29.762 -1.470 0.000 1.455 132 H HN 0.816 nan 8.280 nan 0.000 0.575 133 A N 5.337 127.980 122.820 -0.295 0.000 2.218 133 A HA -0.033 4.287 4.320 -0.001 0.000 0.209 133 A C -0.043 177.352 177.584 -0.315 0.000 1.168 133 A CA 0.194 52.059 52.037 -0.287 0.000 0.804 133 A CB 0.082 18.997 19.000 -0.142 0.000 0.834 133 A HN 0.694 nan 8.150 nan 0.000 0.482 134 Y N -0.508 119.407 120.300 -0.640 0.000 2.409 134 Y HA 0.480 5.030 4.550 -0.001 0.000 0.343 134 Y C 0.805 176.453 175.900 -0.420 0.000 0.973 134 Y CA 0.093 57.935 58.100 -0.431 0.000 1.064 134 Y CB 1.147 39.448 38.460 -0.265 0.000 1.207 134 Y HN 0.673 nan 8.280 nan 0.000 0.452 135 G N 4.050 112.391 108.800 -0.765 0.000 2.525 135 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 135 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 135 G C -0.272 174.615 174.900 -0.022 0.000 1.238 135 G CA -0.010 44.812 45.100 -0.464 0.000 0.926 135 G HN 0.966 nan 8.290 nan 0.000 0.574 136 D N -1.926 118.549 120.400 0.126 0.000 3.245 136 D HA -0.232 4.407 4.640 -0.001 0.000 0.196 136 D C 1.272 177.729 176.300 0.262 0.000 1.370 136 D CA 2.561 56.738 54.000 0.296 0.000 1.087 136 D CB -1.382 39.638 40.800 0.366 0.000 0.612 136 D HN 1.495 nan 8.370 nan 0.000 0.704 137 F N -0.688 119.262 119.950 -0.001 0.000 2.802 137 F HA 0.087 4.613 4.527 -0.001 0.000 0.300 137 F C 1.968 177.621 175.800 -0.245 0.000 1.168 137 F CA -0.043 57.860 58.000 -0.162 0.000 1.433 137 F CB -0.330 38.498 39.000 -0.287 0.000 1.115 137 F HN 0.201 nan 8.300 nan 0.000 0.582 138 Y N 1.222 121.364 120.300 -0.263 0.000 2.497 138 Y HA -0.007 4.543 4.550 -0.001 0.000 0.292 138 Y C 0.916 176.659 175.900 -0.261 0.000 1.137 138 Y CA 0.767 58.641 58.100 -0.377 0.000 1.285 138 Y CB -0.180 38.130 38.460 -0.249 0.000 0.991 138 Y HN -0.001 nan 8.280 nan 0.000 0.556 139 K N 1.706 122.067 120.400 -0.066 0.000 2.592 139 K HA 0.216 4.535 4.320 -0.001 0.000 0.212 139 K C -1.415 175.180 176.600 -0.007 0.000 1.013 139 K CA -0.514 55.748 56.287 -0.041 0.000 1.034 139 K CB -0.381 32.116 32.500 -0.005 0.000 1.292 139 K HN 0.196 nan 8.250 nan 0.000 0.521 140 N N 0.888 119.548 118.700 -0.068 0.000 2.443 140 N HA 0.679 5.418 4.740 -0.001 0.000 0.293 140 N C -1.176 174.315 175.510 -0.031 0.000 1.159 140 N CA -0.953 52.075 53.050 -0.036 0.000 0.904 140 N CB 1.982 40.429 38.487 -0.066 0.000 1.214 140 N HN 0.252 nan 8.380 nan 0.000 0.513 141 A N 0.430 123.244 122.820 -0.011 0.000 2.330 141 A HA 0.641 4.961 4.320 -0.001 0.000 0.327 141 A C -0.788 176.790 177.584 -0.009 0.000 1.155 141 A CA -0.644 51.386 52.037 -0.013 0.000 0.803 141 A CB 0.558 19.554 19.000 -0.005 0.000 1.208 141 A HN 0.794 nan 8.150 nan 0.000 0.477 142 E N 1.046 121.242 120.200 -0.008 0.000 2.356 142 E HA 0.633 4.983 4.350 -0.001 0.000 0.275 142 E C -1.636 174.977 176.600 0.021 0.000 0.904 142 E CA -0.483 55.919 56.400 0.002 0.000 0.757 142 E CB 2.592 32.286 29.700 -0.010 0.000 1.232 142 E HN 0.565 nan 8.360 nan 0.000 0.442 143 I N 2.020 122.616 120.570 0.043 0.000 2.569 143 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 143 I C -1.239 174.969 176.117 0.152 0.000 1.088 143 I CA -0.865 60.479 61.300 0.073 0.000 1.047 143 I CB 1.675 39.700 38.000 0.041 0.000 1.237 143 I HN 0.448 nan 8.210 nan 0.000 0.421 144 F N 6.857 126.794 119.950 -0.022 0.000 2.368 144 F HA 0.573 5.100 4.527 -0.001 0.000 0.362 144 F C 0.373 176.162 175.800 -0.018 0.000 1.137 144 F CA -1.534 56.454 58.000 -0.021 0.000 1.161 144 F CB 0.625 39.612 39.000 -0.021 0.000 1.265 144 F HN 0.469 nan 8.300 nan 0.000 0.530 145 A N 5.997 128.839 122.820 0.036 0.000 2.807 145 A HA 0.264 4.583 4.320 -0.001 0.000 0.307 145 A C 1.120 178.550 177.584 -0.257 0.000 1.532 145 A CA -0.311 51.663 52.037 -0.105 0.000 1.215 145 A CB -0.616 18.375 19.000 -0.015 0.000 1.127 145 A HN 0.851 nan 8.150 nan 0.000 0.543 146 E N 1.627 121.534 120.200 -0.488 0.000 2.338 146 E HA -0.094 4.256 4.350 -0.001 0.000 0.197 146 E C 1.351 177.808 176.600 -0.239 0.000 1.007 146 E CA 1.001 57.077 56.400 -0.540 0.000 0.849 146 E CB 0.152 29.469 29.700 -0.639 0.000 0.774 146 E HN 0.758 nan 8.360 nan 0.000 0.506 147 A N 0.602 123.324 122.820 -0.164 0.000 2.503 147 A HA 0.488 4.807 4.320 -0.001 0.000 0.263 147 A C 0.947 178.494 177.584 -0.062 0.000 1.258 147 A CA 0.377 52.357 52.037 -0.094 0.000 0.936 147 A CB 0.048 19.000 19.000 -0.080 0.000 1.070 147 A HN 0.233 nan 8.150 nan 0.000 0.522 148 G N -0.702 108.062 108.800 -0.059 0.000 2.569 148 G HA2 0.361 4.321 3.960 -0.001 0.000 0.259 148 G HA3 0.361 4.321 3.960 -0.001 0.000 0.259 148 G C 0.860 175.744 174.900 -0.026 0.000 1.263 148 G CA 0.140 45.224 45.100 -0.027 0.000 0.928 148 G HN 2.543 nan 8.290 nan 0.000 0.572 149 G N -1.718 107.073 108.800 -0.016 0.000 2.347 149 G HA2 0.487 4.447 3.960 -0.001 0.000 0.341 149 G HA3 0.487 4.447 3.960 -0.001 0.000 0.341 149 G C -0.496 174.400 174.900 -0.007 0.000 1.287 149 G CA 0.441 45.533 45.100 -0.014 0.000 0.984 149 G HN 1.203 nan 8.290 nan 0.000 0.526 150 K N 0.332 120.729 120.400 -0.006 0.000 2.349 150 K HA 0.495 4.814 4.320 -0.001 0.000 0.288 150 K C -0.119 176.481 176.600 -0.001 0.000 1.058 150 K CA -0.254 56.032 56.287 -0.002 0.000 0.953 150 K CB -0.017 32.482 32.500 -0.001 0.000 0.997 150 K HN 0.394 nan 8.250 nan 0.000 0.477 151 L N 4.618 125.842 121.223 0.002 0.000 2.298 151 L HA 0.436 4.776 4.340 -0.001 0.000 0.284 151 L C -0.272 176.601 176.870 0.005 0.000 1.013 151 L CA -0.553 54.289 54.840 0.004 0.000 0.824 151 L CB 1.394 43.456 42.059 0.005 0.000 1.221 151 L HN 0.632 nan 8.230 nan 0.000 0.418 152 E N 3.471 123.675 120.200 0.007 0.000 2.369 152 E HA 0.604 4.954 4.350 -0.001 0.000 0.270 152 E C -1.035 175.574 176.600 0.014 0.000 0.909 152 E CA -0.926 55.481 56.400 0.011 0.000 0.775 152 E CB 3.381 33.087 29.700 0.011 0.000 1.270 152 E HN 0.538 nan 8.360 nan 0.000 0.445 153 I N -1.536 119.046 120.570 0.020 0.000 2.498 153 I HA 0.703 4.873 4.170 -0.001 0.000 0.301 153 I C -0.739 175.395 176.117 0.029 0.000 0.984 153 I CA -0.973 60.344 61.300 0.028 0.000 1.204 153 I CB 1.400 39.424 38.000 0.040 0.000 1.362 153 I HN 0.101 nan 8.210 nan 0.000 0.471 154 V N 5.410 125.342 119.914 0.029 0.000 2.733 154 V HA 0.453 4.573 4.120 -0.001 0.000 0.306 154 V C -0.325 175.787 176.094 0.030 0.000 1.084 154 V CA -0.607 61.709 62.300 0.026 0.000 0.905 154 V CB 2.081 33.915 31.823 0.018 0.000 1.010 154 V HN 0.621 nan 8.190 nan 0.000 0.424 155 V N 3.023 122.957 119.914 0.032 0.000 2.540 155 V HA 0.623 4.742 4.120 -0.001 0.000 0.302 155 V C -0.084 176.025 176.094 0.025 0.000 1.035 155 V CA -0.270 62.050 62.300 0.034 0.000 0.873 155 V CB 2.274 34.124 31.823 0.045 0.000 0.992 155 V HN 0.955 nan 8.190 nan 0.000 0.428 156 T N 3.714 118.281 114.554 0.021 0.000 2.892 156 T HA 0.393 4.743 4.350 -0.001 0.000 0.311 156 T C -0.558 174.151 174.700 0.016 0.000 1.033 156 T CA -0.674 61.436 62.100 0.016 0.000 0.991 156 T CB 0.891 69.766 68.868 0.012 0.000 0.981 156 T HN 0.907 nan 8.240 nan 0.000 0.457 157 D N 1.685 122.095 120.400 0.017 0.000 2.423 157 D HA 0.214 4.854 4.640 -0.001 0.000 0.255 157 D C 1.423 177.731 176.300 0.013 0.000 1.174 157 D CA -0.964 53.046 54.000 0.016 0.000 1.008 157 D CB 0.896 41.706 40.800 0.018 0.000 1.101 157 D HN 0.430 nan 8.370 nan 0.000 0.516 158 K N 0.140 120.547 120.400 0.012 0.000 2.152 158 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 158 K C 0.760 177.365 176.600 0.008 0.000 1.048 158 K CA 1.000 57.292 56.287 0.009 0.000 0.933 158 K CB -0.500 32.006 32.500 0.009 0.000 0.721 158 K HN 0.231 nan 8.250 nan 0.000 0.447 159 N N 0.741 119.447 118.700 0.009 0.000 2.550 159 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 159 N C 1.202 176.716 175.510 0.008 0.000 1.110 159 N CA 1.228 54.282 53.050 0.008 0.000 0.912 159 N CB 0.488 38.980 38.487 0.009 0.000 0.968 159 N HN 0.647 nan 8.380 nan 0.000 0.448 160 G N 0.818 109.624 108.800 0.008 0.000 2.199 160 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 160 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 160 G C 0.176 175.082 174.900 0.009 0.000 0.982 160 G CA 0.207 45.312 45.100 0.008 0.000 0.632 160 G HN 0.461 nan 8.290 nan 0.000 0.529 161 K N 1.314 121.720 120.400 0.011 0.000 2.416 161 K HA 0.333 4.653 4.320 -0.001 0.000 0.283 161 K C -0.044 176.564 176.600 0.014 0.000 1.037 161 K CA 0.029 56.324 56.287 0.012 0.000 0.995 161 K CB 0.310 32.818 32.500 0.013 0.000 0.938 161 K HN 0.379 nan 8.250 nan 0.000 0.475 162 E N 3.498 123.706 120.200 0.014 0.000 2.158 162 E HA 0.191 4.541 4.350 -0.001 0.000 0.271 162 E C -1.348 175.263 176.600 0.018 0.000 0.911 162 E CA -0.667 55.742 56.400 0.016 0.000 0.767 162 E CB 1.493 31.201 29.700 0.013 0.000 1.120 162 E HN 0.546 nan 8.360 nan 0.000 0.405 163 T N 4.909 119.476 114.554 0.022 0.000 2.807 163 T HA 0.491 4.841 4.350 -0.001 0.000 0.279 163 T C -0.481 174.235 174.700 0.027 0.000 0.993 163 T CA -0.714 61.402 62.100 0.026 0.000 0.970 163 T CB 0.967 69.854 68.868 0.031 0.000 0.950 163 T HN 0.391 nan 8.240 nan 0.000 0.441 164 R N 2.193 122.708 120.500 0.024 0.000 2.670 164 R HA 0.637 4.977 4.340 -0.001 0.000 0.289 164 R C -0.810 175.505 176.300 0.025 0.000 0.965 164 R CA -1.127 54.987 56.100 0.023 0.000 0.899 164 R CB 1.757 32.067 30.300 0.017 0.000 1.173 164 R HN 0.420 nan 8.270 nan 0.000 0.456 165 Q N 1.016 120.832 119.800 0.027 0.000 2.359 165 Q HA 0.315 4.655 4.340 -0.001 0.000 0.274 165 Q C -1.006 175.006 176.000 0.020 0.000 1.074 165 Q CA -0.552 55.267 55.803 0.026 0.000 0.810 165 Q CB 3.007 31.766 28.738 0.034 0.000 1.342 165 Q HN 0.536 nan 8.270 nan 0.000 0.427 166 T N 2.874 117.437 114.554 0.016 0.000 2.771 166 T HA 0.363 4.713 4.350 -0.001 0.000 0.291 166 T C 1.680 176.386 174.700 0.010 0.000 0.954 166 T CA -0.164 61.943 62.100 0.011 0.000 1.045 166 T CB 0.420 69.294 68.868 0.009 0.000 0.917 166 T HN 0.420 nan 8.240 nan 0.000 0.484 167 I N 1.960 122.534 120.570 0.007 0.000 2.235 167 I HA 0.119 4.289 4.170 -0.001 0.000 0.241 167 I C 0.728 176.845 176.117 0.000 0.000 1.085 167 I CA 0.929 62.230 61.300 0.002 0.000 1.378 167 I CB 0.033 38.031 38.000 -0.002 0.000 1.076 167 I HN 0.460 nan 8.210 nan 0.000 0.415 168 M N -0.814 118.787 119.600 0.001 0.000 2.790 168 M HA 0.305 4.785 4.480 -0.001 0.000 0.272 168 M C -1.789 174.511 176.300 0.002 0.000 1.168 168 M CA -0.511 54.789 55.300 0.001 0.000 0.829 168 M CB 1.772 34.372 32.600 -0.001 0.000 1.675 168 M HN 0.007 nan 8.290 nan 0.000 0.505 169 E N 1.893 122.093 120.200 0.001 0.000 2.216 169 E HA 0.705 5.055 4.350 -0.001 0.000 0.260 169 E C -1.836 174.764 176.600 -0.000 0.000 0.880 169 E CA -0.770 55.630 56.400 0.000 0.000 0.765 169 E CB 1.448 31.148 29.700 -0.000 0.000 1.174 169 E HN 0.701 nan 8.360 nan 0.000 0.417 170 V N 1.166 121.080 119.914 -0.001 0.000 2.876 170 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 170 V C -0.646 175.446 176.094 -0.004 0.000 1.085 170 V CA -0.759 61.541 62.300 -0.000 0.000 0.945 170 V CB 2.137 33.963 31.823 0.004 0.000 1.017 170 V HN 0.637 nan 8.190 nan 0.000 0.428 171 D N 2.629 123.027 120.400 -0.004 0.000 2.755 171 D HA 0.258 4.897 4.640 -0.001 0.000 0.257 171 D C 0.132 176.427 176.300 -0.008 0.000 1.291 171 D CA 0.211 54.206 54.000 -0.009 0.000 0.836 171 D CB 0.631 41.426 40.800 -0.008 0.000 1.059 171 D HN 0.975 nan 8.370 nan 0.000 0.486 172 E N -0.731 119.467 120.200 -0.004 0.000 2.429 172 E HA 0.556 4.906 4.350 -0.001 0.000 0.276 172 E C -3.139 173.466 176.600 0.008 0.000 0.953 172 E CA -2.385 54.016 56.400 0.002 0.000 0.787 172 E CB 1.683 31.389 29.700 0.010 0.000 1.307 172 E HN -0.309 nan 8.360 nan 0.000 0.458 173 P HA 0.218 nan 4.420 nan 0.000 0.268 173 P C -1.209 176.165 177.300 0.122 0.000 1.204 173 P CA 0.235 63.363 63.100 0.048 0.000 0.768 173 P CB 0.878 32.631 31.700 0.089 0.000 0.842 174 A N 3.130 126.046 122.820 0.160 0.000 2.594 174 A HA 0.813 5.133 4.320 -0.001 0.000 0.291 174 A C -0.930 176.794 177.584 0.234 0.000 1.105 174 A CA -0.725 51.401 52.037 0.149 0.000 0.694 174 A CB 1.120 20.160 19.000 0.066 0.000 1.291 174 A HN 0.544 nan 8.150 nan 0.000 0.410 175 I N -1.404 119.248 120.570 0.137 0.000 2.646 175 I HA 0.899 5.069 4.170 -0.001 0.000 0.299 175 I C -1.136 175.010 176.117 0.048 0.000 1.036 175 I CA -1.202 60.164 61.300 0.109 0.000 1.074 175 I CB 2.066 40.073 38.000 0.012 0.000 1.258 175 I HN 0.283 nan 8.210 nan 0.000 0.430 176 V N 3.961 123.900 119.914 0.041 0.000 2.709 176 V HA 0.513 4.633 4.120 -0.001 0.000 0.308 176 V C -0.646 175.450 176.094 0.003 0.000 1.062 176 V CA -0.430 61.880 62.300 0.016 0.000 0.901 176 V CB 1.676 33.511 31.823 0.021 0.000 1.003 176 V HN 0.909 nan 8.190 nan 0.000 0.425 177 Q N 1.922 121.714 119.800 -0.013 0.000 2.347 177 Q HA 0.741 5.081 4.340 -0.001 0.000 0.271 177 Q C -0.644 175.345 176.000 -0.018 0.000 1.064 177 Q CA -0.532 55.261 55.803 -0.017 0.000 0.800 177 Q CB 2.485 31.206 28.738 -0.027 0.000 1.304 177 Q HN 0.981 nan 8.270 nan 0.000 0.438 178 G N 3.413 112.211 108.800 -0.003 0.000 2.495 178 G HA2 0.701 4.661 3.960 -0.001 0.000 0.318 178 G HA3 0.701 4.661 3.960 -0.001 0.000 0.318 178 G C -0.764 174.157 174.900 0.036 0.000 1.257 178 G CA -0.676 44.429 45.100 0.009 0.000 0.962 178 G HN 0.741 nan 8.290 nan 0.000 0.483 179 I N -0.739 119.865 120.570 0.057 0.000 3.174 179 I HA 0.768 4.938 4.170 -0.001 0.000 0.313 179 I C -1.047 175.258 176.117 0.314 0.000 1.155 179 I CA -1.254 60.134 61.300 0.147 0.000 0.977 179 I CB 2.889 40.942 38.000 0.087 0.000 1.248 179 I HN 0.710 nan 8.210 nan 0.000 0.453 180 H N 1.564 120.789 119.070 0.258 0.000 2.990 180 H HA 0.650 5.205 4.556 -0.001 0.000 0.343 180 H C -2.222 173.333 175.328 0.377 0.000 1.270 180 H CA -0.852 55.407 56.048 0.352 0.000 1.118 180 H CB 2.141 32.027 29.762 0.208 0.000 1.861 180 H HN 0.924 nan 8.280 nan 0.000 0.544 181 N N -0.938 117.693 118.700 -0.114 0.000 2.825 181 N HA 0.346 5.085 4.740 -0.001 0.000 0.253 181 N C -1.493 173.949 175.510 -0.114 0.000 1.426 181 N CA -0.307 52.581 53.050 -0.270 0.000 0.851 181 N CB 2.592 41.072 38.487 -0.011 0.000 1.470 181 N HN 0.900 nan 8.380 nan 0.000 0.517 182 T N -1.524 113.009 114.554 -0.035 0.000 2.888 182 T HA 0.338 4.688 4.350 -0.001 0.000 0.284 182 T C 1.043 175.673 174.700 -0.116 0.000 1.017 182 T CA -0.698 61.393 62.100 -0.015 0.000 1.022 182 T CB 1.399 70.292 68.868 0.042 0.000 1.013 182 T HN 0.125 nan 8.240 nan 0.000 0.465 183 V N 2.221 122.063 119.914 -0.121 0.000 2.332 183 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 183 V C 3.034 179.005 176.094 -0.206 0.000 1.055 183 V CA 2.505 64.704 62.300 -0.170 0.000 1.038 183 V CB -1.441 30.309 31.823 -0.121 0.000 0.651 183 V HN 1.087 nan 8.190 nan 0.000 0.450 184 A N -0.972 121.739 122.820 -0.181 0.000 1.877 184 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 184 A C 2.555 179.919 177.584 -0.366 0.000 1.186 184 A CA 2.253 54.120 52.037 -0.283 0.000 0.620 184 A CB -0.790 18.124 19.000 -0.143 0.000 0.822 184 A HN 0.476 nan 8.150 nan 0.000 0.443 185 S N -0.547 115.063 115.700 -0.150 0.000 2.383 185 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 185 S C 1.880 176.440 174.600 -0.066 0.000 1.026 185 S CA 1.253 59.451 58.200 -0.004 0.000 0.981 185 S CB -0.555 62.659 63.200 0.023 0.000 0.818 185 S HN 0.478 nan 8.310 nan 0.000 0.472 186 I N 1.259 121.710 120.570 -0.198 0.000 2.226 186 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 186 I C 2.689 178.622 176.117 -0.305 0.000 1.100 186 I CA 1.179 62.295 61.300 -0.306 0.000 1.374 186 I CB -0.865 36.855 38.000 -0.466 0.000 1.057 186 I HN 0.423 nan 8.210 nan 0.000 0.413 187 G N 0.136 108.722 108.800 -0.356 0.000 2.418 187 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 187 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 187 G C 1.502 176.176 174.900 -0.376 0.000 1.158 187 G CA 0.712 45.569 45.100 -0.404 0.000 0.771 187 G HN 0.357 nan 8.290 nan 0.000 0.545 188 H N -0.582 118.359 119.070 -0.215 0.000 2.357 188 H HA -0.035 4.521 4.556 -0.001 0.000 0.301 188 H C 2.191 177.413 175.328 -0.178 0.000 1.082 188 H CA 1.000 56.929 56.048 -0.197 0.000 1.342 188 H CB -0.650 28.994 29.762 -0.197 0.000 1.389 188 H HN 0.347 nan 8.280 nan 0.000 0.511 189 F N 1.715 121.508 119.950 -0.262 0.000 2.043 189 F HA -0.217 4.310 4.527 -0.001 0.000 0.297 189 F C 2.558 178.013 175.800 -0.574 0.000 1.121 189 F CA 1.427 59.198 58.000 -0.382 0.000 1.199 189 F CB -0.868 37.762 39.000 -0.616 0.000 0.968 189 F HN 0.113 nan 8.300 nan 0.000 0.478 190 A N 0.702 122.812 122.820 -1.183 0.000 1.883 190 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 190 A C 2.432 179.183 177.584 -1.388 0.000 1.186 190 A CA 1.971 52.782 52.037 -2.043 0.000 0.624 190 A CB -0.845 16.930 19.000 -2.042 0.000 0.822 190 A HN 0.491 nan 8.150 nan 0.000 0.444 191 R N -0.747 119.355 120.500 -0.665 0.000 2.081 191 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 191 R C 2.525 178.705 176.300 -0.200 0.000 1.131 191 R CA 1.158 57.087 56.100 -0.285 0.000 0.960 191 R CB -0.494 29.798 30.300 -0.014 0.000 0.856 191 R HN 0.532 nan 8.270 nan 0.000 0.436 192 A N 0.721 123.464 122.820 -0.129 0.000 1.883 192 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 192 A C 2.436 180.145 177.584 0.209 0.000 1.186 192 A CA 1.680 53.779 52.037 0.103 0.000 0.624 192 A CB -0.900 18.206 19.000 0.177 0.000 0.822 192 A HN 0.465 nan 8.150 nan 0.000 0.444 193 C N -1.617 117.650 119.300 -0.054 0.000 2.453 193 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 193 C C 2.444 177.507 174.990 0.122 0.000 1.262 193 C CA 0.752 59.789 59.018 0.031 0.000 1.718 193 C CB -1.687 25.877 27.740 -0.293 0.000 2.031 193 C HN 0.616 nan 8.230 nan 0.000 0.480 194 F N 1.482 121.342 119.950 -0.151 0.000 2.134 194 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 194 F C 2.478 178.257 175.800 -0.034 0.000 1.097 194 F CA 1.037 58.942 58.000 -0.158 0.000 1.264 194 F CB -1.260 37.142 39.000 -0.996 0.000 1.001 194 F HN 0.294 nan 8.300 nan 0.000 0.479 195 E N -0.714 119.545 120.200 0.098 0.000 2.077 195 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 195 E C 2.208 178.879 176.600 0.118 0.000 0.989 195 E CA 1.290 57.789 56.400 0.165 0.000 0.800 195 E CB -1.031 28.763 29.700 0.157 0.000 0.746 195 E HN 0.477 nan 8.360 nan 0.000 0.452 196 Y N 1.985 122.273 120.300 -0.020 0.000 2.128 196 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 196 Y C 2.691 178.558 175.900 -0.055 0.000 1.154 196 Y CA 1.947 59.957 58.100 -0.151 0.000 1.149 196 Y CB -0.304 37.913 38.460 -0.405 0.000 0.976 196 Y HN -0.075 nan 8.280 nan 0.000 0.505 197 S N 0.225 116.095 115.700 0.284 0.000 2.370 197 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 197 S C 2.076 176.621 174.600 -0.092 0.000 1.033 197 S CA 1.633 59.930 58.200 0.161 0.000 1.011 197 S CB -0.601 62.783 63.200 0.306 0.000 0.852 197 S HN 0.446 nan 8.310 nan 0.000 0.457 198 L N 0.810 121.980 121.223 -0.088 0.000 2.056 198 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 198 L C 2.366 179.173 176.870 -0.104 0.000 1.078 198 L CA 1.507 56.268 54.840 -0.131 0.000 0.749 198 L CB -0.478 41.602 42.059 0.036 0.000 0.901 198 L HN 0.292 nan 8.230 nan 0.000 0.433 199 D N -0.776 119.558 120.400 -0.110 0.000 2.117 199 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 199 D C 2.029 178.209 176.300 -0.200 0.000 0.987 199 D CA 1.186 55.092 54.000 -0.157 0.000 0.829 199 D CB 0.215 40.883 40.800 -0.219 0.000 0.961 199 D HN 0.160 nan 8.370 nan 0.000 0.460 200 Q N -0.160 119.484 119.800 -0.260 0.000 2.360 200 Q HA 0.090 4.430 4.340 -0.001 0.000 0.202 200 Q C 0.036 175.964 176.000 -0.120 0.000 0.915 200 Q CA 0.160 55.831 55.803 -0.221 0.000 0.943 200 Q CB 0.438 28.993 28.738 -0.306 0.000 1.064 200 Q HN 0.336 nan 8.270 nan 0.000 0.511 201 K N 1.022 121.352 120.400 -0.116 0.000 3.150 201 K HA -0.174 4.145 4.320 -0.001 0.000 0.267 201 K C -0.144 176.420 176.600 -0.060 0.000 1.028 201 K CA 0.510 56.739 56.287 -0.096 0.000 0.753 201 K CB -2.088 30.369 32.500 -0.071 0.000 1.288 201 K HN 0.416 nan 8.250 nan 0.000 0.473 202 I N -3.438 117.107 120.570 -0.043 0.000 2.689 202 I HA 0.493 4.662 4.170 -0.001 0.000 0.299 202 I C -0.110 176.051 176.117 0.074 0.000 1.059 202 I CA -1.277 60.037 61.300 0.023 0.000 1.055 202 I CB 1.813 39.847 38.000 0.057 0.000 1.243 202 I HN -0.213 nan 8.210 nan 0.000 0.425 203 D N 2.812 123.298 120.400 0.142 0.000 2.378 203 D HA 0.117 4.757 4.640 -0.001 0.000 0.238 203 D C -0.653 175.902 176.300 0.425 0.000 1.180 203 D CA 0.036 54.226 54.000 0.317 0.000 0.895 203 D CB 1.423 42.452 40.800 0.382 0.000 1.192 203 D HN 0.626 nan 8.370 nan 0.000 0.438 204 C N 3.210 122.930 119.300 0.701 0.000 2.322 204 C HA 0.511 4.970 4.460 -0.001 0.000 0.324 204 C C -1.190 174.396 174.990 0.994 0.000 1.284 204 C CA -0.693 58.794 59.018 0.782 0.000 1.606 204 C CB -0.831 27.445 27.740 0.893 0.000 2.251 204 C HN 0.421 nan 8.230 nan 0.000 0.502 205 W N 5.448 127.034 121.300 0.478 0.000 2.529 205 W HA 0.604 5.264 4.660 -0.001 0.000 0.321 205 W C -0.448 176.333 176.519 0.436 0.000 1.047 205 W CA -0.959 56.603 57.345 0.362 0.000 1.216 205 W CB 0.915 30.510 29.460 0.226 0.000 1.357 205 W HN 0.679 nan 8.180 nan 0.000 0.489 206 F N 2.057 122.167 119.950 0.266 0.000 2.576 206 F HA 0.841 5.367 4.527 -0.001 0.000 0.313 206 F C -0.794 174.868 175.800 -0.229 0.000 1.078 206 F CA -0.911 57.165 58.000 0.126 0.000 0.921 206 F CB 1.489 40.478 39.000 -0.017 0.000 1.232 206 F HN 0.407 nan 8.300 nan 0.000 0.459 207 A N 2.946 125.213 122.820 -0.922 0.000 2.547 207 A HA 0.733 5.053 4.320 -0.001 0.000 0.297 207 A C -0.870 176.213 177.584 -0.836 0.000 1.056 207 A CA -0.023 51.437 52.037 -0.962 0.000 0.688 207 A CB 1.605 20.306 19.000 -0.499 0.000 1.282 207 A HN 0.992 nan 8.150 nan 0.000 0.400 208 T N -1.496 112.708 114.554 -0.583 0.000 2.618 208 T HA 0.693 5.043 4.350 -0.001 0.000 0.286 208 T C -0.444 174.163 174.700 -0.154 0.000 1.027 208 T CA -0.491 61.434 62.100 -0.291 0.000 1.063 208 T CB 1.371 70.138 68.868 -0.169 0.000 1.440 208 T HN 0.540 nan 8.240 nan 0.000 0.505 209 K N 0.995 121.356 120.400 -0.065 0.000 3.082 209 K HA 0.308 4.628 4.320 -0.001 0.000 0.203 209 K C 0.519 177.132 176.600 0.021 0.000 1.177 209 K CA -0.125 56.144 56.287 -0.031 0.000 1.041 209 K CB -0.694 31.788 32.500 -0.031 0.000 1.312 209 K HN 0.721 nan 8.250 nan 0.000 0.526 210 D N -1.736 118.699 120.400 0.058 0.000 2.351 210 D HA -0.189 4.451 4.640 -0.001 0.000 0.216 210 D C 1.111 177.449 176.300 0.063 0.000 0.968 210 D CA 1.489 55.544 54.000 0.090 0.000 0.899 210 D CB 0.152 41.025 40.800 0.123 0.000 0.907 210 D HN 0.373 nan 8.370 nan 0.000 0.514 211 T N -1.805 112.773 114.554 0.040 0.000 2.962 211 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 211 T C 1.707 176.420 174.700 0.023 0.000 1.088 211 T CA 0.493 62.609 62.100 0.026 0.000 1.127 211 T CB -0.086 68.788 68.868 0.011 0.000 0.883 211 T HN 0.144 nan 8.240 nan 0.000 0.493 212 I N 0.406 120.989 120.570 0.022 0.000 3.039 212 I HA 0.230 4.400 4.170 -0.001 0.000 0.270 212 I C 1.355 177.491 176.117 0.032 0.000 1.150 212 I CA 0.337 61.647 61.300 0.017 0.000 1.448 212 I CB -0.621 37.379 38.000 0.001 0.000 1.197 212 I HN 0.253 nan 8.210 nan 0.000 0.450 213 S N 1.982 117.713 115.700 0.052 0.000 2.695 213 S HA 0.237 4.707 4.470 -0.001 0.000 0.275 213 S C 0.944 175.617 174.600 0.121 0.000 1.203 213 S CA -0.447 57.808 58.200 0.091 0.000 1.061 213 S CB -0.058 63.211 63.200 0.115 0.000 1.152 213 S HN 0.151 nan 8.310 nan 0.000 0.495 214 K N 2.092 122.551 120.400 0.099 0.000 2.418 214 K HA 0.121 4.440 4.320 -0.001 0.000 0.195 214 K C 1.715 178.378 176.600 0.106 0.000 1.035 214 K CA 0.598 56.939 56.287 0.089 0.000 1.003 214 K CB 0.259 32.796 32.500 0.062 0.000 0.793 214 K HN 0.593 nan 8.250 nan 0.000 0.494 215 Q N -1.430 118.455 119.800 0.141 0.000 2.511 215 Q HA 0.031 4.371 4.340 -0.001 0.000 0.236 215 Q C 1.229 177.352 176.000 0.205 0.000 0.893 215 Q CA 0.300 56.192 55.803 0.148 0.000 0.947 215 Q CB 0.131 28.950 28.738 0.135 0.000 1.110 215 Q HN 0.229 nan 8.270 nan 0.000 0.591 216 Y N 2.173 122.559 120.300 0.143 0.000 2.134 216 Y HA -0.155 4.395 4.550 -0.001 0.000 0.283 216 Y C 1.722 177.831 175.900 0.347 0.000 1.108 216 Y CA 1.784 60.015 58.100 0.218 0.000 1.096 216 Y CB 0.098 38.667 38.460 0.183 0.000 1.005 216 Y HN 0.017 nan 8.280 nan 0.000 0.487 217 D N -0.241 120.453 120.400 0.490 0.000 2.144 217 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 217 D C 2.035 178.536 176.300 0.335 0.000 0.984 217 D CA 1.405 55.631 54.000 0.377 0.000 0.834 217 D CB -0.448 40.468 40.800 0.193 0.000 0.955 217 D HN 0.322 nan 8.370 nan 0.000 0.465 218 Q N 0.649 120.587 119.800 0.231 0.000 2.152 218 Q HA -0.198 4.141 4.340 -0.001 0.000 0.206 218 Q C 1.990 178.082 176.000 0.153 0.000 0.985 218 Q CA 1.586 57.479 55.803 0.151 0.000 0.863 218 Q CB -0.108 28.696 28.738 0.109 0.000 0.904 218 Q HN -0.019 nan 8.270 nan 0.000 0.422 219 R N -0.761 119.833 120.500 0.156 0.000 2.096 219 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 219 R C 1.773 178.133 176.300 0.101 0.000 1.127 219 R CA 1.510 57.649 56.100 0.065 0.000 0.968 219 R CB -0.739 29.530 30.300 -0.051 0.000 0.861 219 R HN 0.367 nan 8.270 nan 0.000 0.440 220 F N 0.775 120.811 119.950 0.142 0.000 2.102 220 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 220 F C 2.348 178.362 175.800 0.357 0.000 1.105 220 F CA 1.909 60.096 58.000 0.311 0.000 1.239 220 F CB -0.514 38.777 39.000 0.484 0.000 0.991 220 F HN 0.069 nan 8.300 nan 0.000 0.474 221 K N 0.897 121.532 120.400 0.391 0.000 2.032 221 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 221 K C 2.085 178.731 176.600 0.077 0.000 1.048 221 K CA 1.797 58.102 56.287 0.031 0.000 0.927 221 K CB -0.460 31.823 32.500 -0.362 0.000 0.712 221 K HN 0.245 nan 8.250 nan 0.000 0.441 222 I N 1.005 121.624 120.570 0.082 0.000 2.208 222 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 222 I C 2.313 178.492 176.117 0.103 0.000 1.097 222 I CA 1.242 62.582 61.300 0.067 0.000 1.363 222 I CB -0.184 37.840 38.000 0.041 0.000 1.051 222 I HN 0.209 nan 8.210 nan 0.000 0.413 223 I N -0.234 120.406 120.570 0.117 0.000 2.202 223 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 223 I C 2.379 178.554 176.117 0.095 0.000 1.091 223 I CA 1.468 62.802 61.300 0.056 0.000 1.368 223 I CB -0.364 37.613 38.000 -0.039 0.000 1.058 223 I HN 0.040 nan 8.210 nan 0.000 0.410 224 F N 1.202 121.147 119.950 -0.008 0.000 2.091 224 F HA -0.297 4.230 4.527 -0.001 0.000 0.299 224 F C 2.636 178.547 175.800 0.185 0.000 1.103 224 F CA 2.088 60.105 58.000 0.028 0.000 1.228 224 F CB -0.674 38.362 39.000 0.060 0.000 0.984 224 F HN 0.124 nan 8.300 nan 0.000 0.477 225 E N 0.012 120.428 120.200 0.361 0.000 2.077 225 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 225 E C 2.079 178.809 176.600 0.217 0.000 0.989 225 E CA 1.646 58.220 56.400 0.290 0.000 0.800 225 E CB -0.079 29.720 29.700 0.164 0.000 0.746 225 E HN 0.505 nan 8.360 nan 0.000 0.452 226 E N 0.175 120.461 120.200 0.144 0.000 2.046 226 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 226 E C 2.270 178.915 176.600 0.075 0.000 0.982 226 E CA 1.001 57.451 56.400 0.083 0.000 0.800 226 E CB -0.066 29.659 29.700 0.042 0.000 0.756 226 E HN 0.341 nan 8.360 nan 0.000 0.449 227 I N 0.631 121.258 120.570 0.095 0.000 2.264 227 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 227 I C 2.281 178.495 176.117 0.163 0.000 1.111 227 I CA 0.981 62.356 61.300 0.125 0.000 1.382 227 I CB -0.167 37.903 38.000 0.117 0.000 1.060 227 I HN 0.083 nan 8.210 nan 0.000 0.418 228 F N 1.524 121.444 119.950 -0.051 0.000 2.113 228 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 228 F C 2.484 178.160 175.800 -0.205 0.000 1.103 228 F CA 1.373 59.134 58.000 -0.398 0.000 1.248 228 F CB -0.402 38.230 39.000 -0.614 0.000 0.999 228 F HN -0.007 nan 8.300 nan 0.000 0.475 229 A N 0.003 122.830 122.820 0.012 0.000 1.883 229 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 229 A C 2.113 179.609 177.584 -0.147 0.000 1.186 229 A CA 2.078 54.083 52.037 -0.053 0.000 0.624 229 A CB -0.927 18.099 19.000 0.043 0.000 0.822 229 A HN 0.601 nan 8.150 nan 0.000 0.444 230 Q N -1.212 118.521 119.800 -0.110 0.000 2.123 230 Q HA -0.091 4.249 4.340 -0.001 0.000 0.199 230 Q C 1.458 177.332 176.000 -0.210 0.000 0.966 230 Q CA 1.538 57.265 55.803 -0.127 0.000 0.845 230 Q CB 0.014 28.704 28.738 -0.080 0.000 0.907 230 Q HN 0.802 nan 8.270 nan 0.000 0.439 231 E N -2.035 117.993 120.200 -0.286 0.000 2.508 231 E HA 0.067 4.417 4.350 -0.001 0.000 0.217 231 E C 0.194 176.278 176.600 -0.860 0.000 0.896 231 E CA 0.176 56.271 56.400 -0.509 0.000 1.118 231 E CB 0.735 30.145 29.700 -0.484 0.000 1.133 231 E HN 0.278 nan 8.360 nan 0.000 0.526 232 Y N -0.057 119.919 120.300 -0.539 0.000 2.476 232 Y HA 0.220 4.769 4.550 -0.001 0.000 0.261 232 Y C 1.839 177.172 175.900 -0.946 0.000 1.077 232 Y CA -0.354 57.349 58.100 -0.661 0.000 1.240 232 Y CB 0.591 38.581 38.460 -0.784 0.000 1.317 232 Y HN -0.185 nan 8.280 nan 0.000 0.540 233 K N 1.169 120.907 120.400 -1.104 0.000 2.063 233 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 233 K C 1.354 177.794 176.600 -0.266 0.000 1.048 233 K CA 1.996 57.733 56.287 -0.916 0.000 0.928 233 K CB 0.163 32.329 32.500 -0.556 0.000 0.713 233 K HN 0.202 nan 8.250 nan 0.000 0.442 234 E N 1.093 121.173 120.200 -0.201 0.000 2.028 234 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 234 E C 2.006 178.609 176.600 0.005 0.000 0.988 234 E CA 1.209 57.566 56.400 -0.071 0.000 0.799 234 E CB -0.167 29.481 29.700 -0.087 0.000 0.755 234 E HN 0.353 nan 8.360 nan 0.000 0.447 235 K N 0.082 120.488 120.400 0.010 0.000 2.034 235 K HA -0.165 4.155 4.320 -0.001 0.000 0.214 235 K C 2.170 178.906 176.600 0.228 0.000 1.051 235 K CA 1.508 57.862 56.287 0.111 0.000 0.931 235 K CB -0.344 32.247 32.500 0.151 0.000 0.715 235 K HN 0.005 nan 8.250 nan 0.000 0.446 236 F N 0.865 120.832 119.950 0.027 0.000 2.102 236 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 236 F C 2.539 178.404 175.800 0.108 0.000 1.105 236 F CA 1.152 59.229 58.000 0.128 0.000 1.239 236 F CB -0.979 38.189 39.000 0.279 0.000 0.991 236 F HN 0.051 nan 8.300 nan 0.000 0.474 237 A N 0.002 122.986 122.820 0.273 0.000 1.903 237 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 237 A C 2.433 180.078 177.584 0.102 0.000 1.191 237 A CA 2.340 54.476 52.037 0.164 0.000 0.638 237 A CB -1.417 17.649 19.000 0.109 0.000 0.823 237 A HN 0.337 nan 8.150 nan 0.000 0.451 238 A N -0.770 122.097 122.820 0.078 0.000 1.969 238 A HA 0.278 4.597 4.320 -0.001 0.000 0.218 238 A C 2.288 179.890 177.584 0.030 0.000 1.169 238 A CA 1.766 53.829 52.037 0.043 0.000 0.635 238 A CB -0.690 18.328 19.000 0.029 0.000 0.810 238 A HN 1.142 nan 8.150 nan 0.000 0.445 239 A N -1.678 121.156 122.820 0.025 0.000 2.218 239 A HA 0.419 4.738 4.320 -0.001 0.000 0.209 239 A C 1.702 179.280 177.584 -0.010 0.000 1.168 239 A CA 1.103 53.130 52.037 -0.017 0.000 0.804 239 A CB -0.895 18.058 19.000 -0.078 0.000 0.834 239 A HN 1.851 nan 8.150 nan 0.000 0.482 240 G N -0.212 108.606 108.800 0.031 0.000 2.198 240 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 240 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 240 G C 0.090 175.024 174.900 0.058 0.000 1.042 240 G CA 0.656 45.784 45.100 0.047 0.000 0.791 240 G HN 1.416 nan 8.290 nan 0.000 0.502 241 I N -4.565 116.047 120.570 0.071 0.000 3.108 241 I HA 0.988 5.158 4.170 -0.001 0.000 0.312 241 I C -0.386 175.946 176.117 0.357 0.000 1.095 241 I CA -1.620 59.739 61.300 0.098 0.000 1.000 241 I CB 2.076 40.002 38.000 -0.124 0.000 1.229 241 I HN -0.011 nan 8.210 nan 0.000 0.454 242 E N 0.968 121.455 120.200 0.478 0.000 2.317 242 E HA 0.357 4.707 4.350 -0.001 0.000 0.270 242 E C -2.038 174.982 176.600 0.700 0.000 0.885 242 E CA -0.775 55.971 56.400 0.576 0.000 0.760 242 E CB 2.848 32.741 29.700 0.321 0.000 1.227 242 E HN 0.558 nan 8.360 nan 0.000 0.434 243 Y N 2.657 123.092 120.300 0.226 0.000 2.330 243 Y HA 0.514 5.064 4.550 -0.001 0.000 0.336 243 Y C -1.692 174.259 175.900 0.084 0.000 1.036 243 Y CA -1.386 56.705 58.100 -0.015 0.000 1.125 243 Y CB 0.620 38.498 38.460 -0.969 0.000 1.194 243 Y HN 0.461 nan 8.280 nan 0.000 0.469 244 F N 8.703 128.372 119.950 -0.467 0.000 2.499 244 F HA 0.393 4.920 4.527 -0.001 0.000 0.333 244 F C -2.237 173.157 175.800 -0.676 0.000 1.138 244 F CA -1.433 56.212 58.000 -0.590 0.000 0.945 244 F CB 0.597 39.236 39.000 -0.602 0.000 1.181 244 F HN 0.508 nan 8.300 nan 0.000 0.435 245 Y N 5.493 125.133 120.300 -1.100 0.000 2.341 245 Y HA 0.618 5.168 4.550 -0.001 0.000 0.337 245 Y C -0.221 175.068 175.900 -1.019 0.000 1.014 245 Y CA 0.032 57.601 58.100 -0.885 0.000 1.111 245 Y CB 1.454 39.615 38.460 -0.499 0.000 1.194 245 Y HN 0.819 nan 8.280 nan 0.000 0.462 246 T N 4.774 118.270 114.554 -1.763 0.000 2.647 246 T HA 0.504 4.854 4.350 -0.001 0.000 0.295 246 T C -1.334 172.702 174.700 -1.106 0.000 1.126 246 T CA -0.759 60.592 62.100 -1.249 0.000 1.040 246 T CB 0.592 68.799 68.868 -1.102 0.000 1.472 246 T HN 0.602 nan 8.240 nan 0.000 0.500 247 L N 2.308 123.183 121.223 -0.580 0.000 2.395 247 L HA 0.428 4.768 4.340 -0.001 0.000 0.269 247 L C 1.641 178.324 176.870 -0.312 0.000 1.133 247 L CA -0.433 54.176 54.840 -0.384 0.000 0.812 247 L CB 0.727 42.666 42.059 -0.199 0.000 1.125 247 L HN 0.695 nan 8.230 nan 0.000 0.452 248 I N 1.666 122.100 120.570 -0.227 0.000 2.208 248 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 248 I C 1.977 178.072 176.117 -0.036 0.000 1.097 248 I CA 1.965 63.205 61.300 -0.100 0.000 1.363 248 I CB -0.219 37.752 38.000 -0.049 0.000 1.051 248 I HN 0.868 nan 8.210 nan 0.000 0.413 249 D N -0.517 119.855 120.400 -0.047 0.000 2.144 249 D HA -0.270 4.369 4.640 -0.001 0.000 0.199 249 D C 1.822 178.100 176.300 -0.036 0.000 0.984 249 D CA 1.624 55.610 54.000 -0.024 0.000 0.834 249 D CB -0.957 39.827 40.800 -0.026 0.000 0.955 249 D HN 0.498 nan 8.370 nan 0.000 0.465 250 D N -0.062 120.291 120.400 -0.078 0.000 2.117 250 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 250 D C 2.013 178.268 176.300 -0.075 0.000 0.982 250 D CA 0.738 54.690 54.000 -0.081 0.000 0.828 250 D CB -0.072 40.654 40.800 -0.123 0.000 0.967 250 D HN 0.093 nan 8.370 nan 0.000 0.464 251 V N -0.509 119.337 119.914 -0.114 0.000 2.427 251 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 251 V C 2.414 178.444 176.094 -0.107 0.000 1.051 251 V CA 1.338 63.570 62.300 -0.113 0.000 1.048 251 V CB -0.019 31.700 31.823 -0.173 0.000 0.666 251 V HN 0.191 nan 8.190 nan 0.000 0.456 252 V N -0.041 119.860 119.914 -0.022 0.000 2.427 252 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 252 V C 2.585 178.699 176.094 0.032 0.000 1.051 252 V CA 2.071 64.393 62.300 0.036 0.000 1.048 252 V CB -0.341 31.571 31.823 0.148 0.000 0.666 252 V HN 0.591 nan 8.190 nan 0.000 0.456 253 A N 0.060 122.892 122.820 0.020 0.000 1.883 253 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 253 A C 2.273 179.879 177.584 0.038 0.000 1.186 253 A CA 2.117 54.166 52.037 0.021 0.000 0.624 253 A CB -0.613 18.390 19.000 0.005 0.000 0.822 253 A HN 0.579 nan 8.150 nan 0.000 0.444 254 R N -1.340 119.189 120.500 0.049 0.000 2.091 254 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 254 R C 2.134 178.523 176.300 0.148 0.000 1.136 254 R CA 1.544 57.711 56.100 0.111 0.000 0.959 254 R CB -0.365 30.043 30.300 0.179 0.000 0.856 254 R HN 0.408 nan 8.270 nan 0.000 0.437 255 M N -0.082 119.575 119.600 0.094 0.000 2.267 255 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 255 M C 1.726 178.207 176.300 0.301 0.000 1.063 255 M CA 1.355 56.741 55.300 0.143 0.000 1.090 255 M CB -0.399 32.214 32.600 0.021 0.000 1.392 255 M HN 0.155 nan 8.290 nan 0.000 0.422 256 M N -0.605 119.079 119.600 0.141 0.000 2.619 256 M HA -0.050 4.429 4.480 -0.001 0.000 0.251 256 M C 1.179 177.495 176.300 0.027 0.000 1.106 256 M CA 0.925 56.248 55.300 0.038 0.000 1.086 256 M CB -0.538 32.055 32.600 -0.011 0.000 1.465 256 M HN 0.106 nan 8.290 nan 0.000 0.506 257 K N -1.243 119.217 120.400 0.100 0.000 2.464 257 K HA 0.178 4.497 4.320 -0.001 0.000 0.206 257 K C 0.860 177.542 176.600 0.136 0.000 1.186 257 K CA 0.171 56.508 56.287 0.083 0.000 0.990 257 K CB 0.292 32.828 32.500 0.061 0.000 1.003 257 K HN 0.157 nan 8.250 nan 0.000 0.562 258 T N 2.130 116.805 114.554 0.201 0.000 2.856 258 T HA -0.009 4.341 4.350 -0.001 0.000 0.306 258 T C 1.289 176.109 174.700 0.201 0.000 1.062 258 T CA 0.121 62.324 62.100 0.171 0.000 1.083 258 T CB 0.992 69.913 68.868 0.089 0.000 0.984 258 T HN 0.373 nan 8.240 nan 0.000 0.542 259 E N 2.057 122.325 120.200 0.113 0.000 2.427 259 E HA 0.347 4.697 4.350 -0.001 0.000 0.196 259 E C 1.107 177.728 176.600 0.036 0.000 1.028 259 E CA 0.122 56.588 56.400 0.111 0.000 0.864 259 E CB -0.289 29.455 29.700 0.072 0.000 0.813 259 E HN 0.955 nan 8.360 nan 0.000 0.514 260 G N 0.041 108.779 108.800 -0.102 0.000 2.587 260 G HA2 0.018 3.978 3.960 -0.001 0.000 0.212 260 G HA3 0.018 3.978 3.960 -0.001 0.000 0.212 260 G C 0.670 175.455 174.900 -0.193 0.000 1.327 260 G CA -0.087 44.853 45.100 -0.267 0.000 0.898 260 G HN 1.098 nan 8.290 nan 0.000 0.551 261 G N -1.812 106.881 108.800 -0.177 0.000 2.141 261 G HA2 0.198 4.158 3.960 -0.001 0.000 0.231 261 G HA3 0.198 4.158 3.960 -0.001 0.000 0.231 261 G C 0.443 175.272 174.900 -0.119 0.000 0.984 261 G CA 1.546 46.582 45.100 -0.107 0.000 0.660 261 G HN 2.368 nan 8.290 nan 0.000 0.525 262 M N -0.646 118.818 119.600 -0.227 0.000 2.762 262 M HA 0.916 5.395 4.480 -0.001 0.000 0.306 262 M C -0.488 175.771 176.300 -0.068 0.000 1.223 262 M CA -2.000 53.169 55.300 -0.219 0.000 0.896 262 M CB 1.298 33.495 32.600 -0.673 0.000 1.684 262 M HN 0.442 nan 8.290 nan 0.000 0.491 263 L N 2.721 123.994 121.223 0.083 0.000 2.260 263 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 263 L C -1.566 175.478 176.870 0.290 0.000 1.057 263 L CA 0.229 55.190 54.840 0.202 0.000 0.811 263 L CB 0.604 42.847 42.059 0.307 0.000 1.184 263 L HN 0.716 nan 8.230 nan 0.000 0.429 264 W N 7.062 128.393 121.300 0.052 0.000 2.360 264 W HA 0.619 5.279 4.660 -0.001 0.000 0.344 264 W C -0.326 176.314 176.519 0.202 0.000 1.025 264 W CA -1.591 55.837 57.345 0.138 0.000 1.480 264 W CB 0.340 29.833 29.460 0.055 0.000 1.350 264 W HN 0.778 nan 8.180 nan 0.000 0.382 265 A N 5.019 128.182 122.820 0.571 0.000 2.450 265 A HA 0.525 4.845 4.320 -0.001 0.000 0.255 265 A C -0.654 177.245 177.584 0.524 0.000 1.096 265 A CA 0.107 52.404 52.037 0.433 0.000 0.778 265 A CB 0.116 19.285 19.000 0.282 0.000 1.031 265 A HN 0.599 nan 8.150 nan 0.000 0.494 266 C N 2.649 122.185 119.300 0.394 0.000 2.609 266 C HA 0.431 4.890 4.460 -0.001 0.000 0.313 266 C C 0.504 175.661 174.990 0.279 0.000 1.175 266 C CA -0.981 58.171 59.018 0.223 0.000 1.434 266 C CB 1.467 29.057 27.740 -0.250 0.000 2.005 266 C HN 1.020 nan 8.230 nan 0.000 0.471 267 K N 1.637 122.199 120.400 0.270 0.000 2.402 267 K HA -0.045 4.274 4.320 -0.001 0.000 0.265 267 K C 1.272 177.869 176.600 -0.006 0.000 0.978 267 K CA 0.080 56.415 56.287 0.080 0.000 0.913 267 K CB 0.426 32.893 32.500 -0.056 0.000 0.954 267 K HN 0.655 nan 8.250 nan 0.000 0.511 268 N N 1.034 119.736 118.700 0.004 0.000 2.018 268 N HA -0.256 4.484 4.740 -0.001 0.000 0.196 268 N C 1.690 177.270 175.510 0.117 0.000 1.043 268 N CA 1.788 54.812 53.050 -0.045 0.000 0.856 268 N CB -0.391 38.073 38.487 -0.038 0.000 1.042 268 N HN 0.595 nan 8.380 nan 0.000 0.423 269 Y N 1.582 122.007 120.300 0.207 0.000 2.145 269 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 269 Y C 1.914 177.835 175.900 0.036 0.000 1.145 269 Y CA 1.951 60.183 58.100 0.220 0.000 1.148 269 Y CB -0.619 37.838 38.460 -0.005 0.000 0.981 269 Y HN 0.118 nan 8.280 nan 0.000 0.507 270 D N -0.390 119.938 120.400 -0.120 0.000 2.149 270 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 270 D C 2.326 178.422 176.300 -0.339 0.000 0.990 270 D CA 1.562 55.408 54.000 -0.256 0.000 0.839 270 D CB -0.769 39.960 40.800 -0.119 0.000 0.948 270 D HN 0.549 nan 8.370 nan 0.000 0.460 271 G N 0.575 109.215 108.800 -0.267 0.000 2.408 271 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 271 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 271 G C 1.448 176.196 174.900 -0.253 0.000 1.150 271 G CA 0.748 45.668 45.100 -0.301 0.000 0.776 271 G HN 0.154 nan 8.290 nan 0.000 0.542 272 D N 0.445 120.725 120.400 -0.200 0.000 2.087 272 D HA -0.126 4.513 4.640 -0.001 0.000 0.192 272 D C 2.698 178.899 176.300 -0.164 0.000 0.993 272 D CA 1.244 55.166 54.000 -0.130 0.000 0.828 272 D CB -0.395 40.423 40.800 0.029 0.000 0.968 272 D HN 0.158 nan 8.370 nan 0.000 0.448 273 V N 0.577 120.318 119.914 -0.288 0.000 2.270 273 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 273 V C 2.535 178.522 176.094 -0.177 0.000 1.043 273 V CA 1.446 63.591 62.300 -0.258 0.000 1.014 273 V CB -0.404 31.168 31.823 -0.419 0.000 0.645 273 V HN 0.272 nan 8.190 nan 0.000 0.447 274 M N 0.829 120.278 119.600 -0.252 0.000 2.319 274 M HA -0.070 4.410 4.480 -0.001 0.000 0.265 274 M C 2.514 178.719 176.300 -0.159 0.000 1.068 274 M CA 1.911 57.071 55.300 -0.234 0.000 1.118 274 M CB -1.458 30.780 32.600 -0.603 0.000 1.395 274 M HN 0.645 nan 8.290 nan 0.000 0.435 275 S N 0.088 115.681 115.700 -0.179 0.000 2.402 275 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 275 S C 1.456 176.063 174.600 0.011 0.000 1.021 275 S CA 1.346 59.498 58.200 -0.080 0.000 0.974 275 S CB -0.358 62.782 63.200 -0.100 0.000 0.800 275 S HN 0.324 nan 8.310 nan 0.000 0.484 276 D N 1.102 121.501 120.400 -0.002 0.000 2.149 276 D HA 0.005 4.644 4.640 -0.001 0.000 0.201 276 D C 1.959 178.305 176.300 0.077 0.000 0.972 276 D CA 0.928 54.951 54.000 0.038 0.000 0.835 276 D CB -0.386 40.425 40.800 0.018 0.000 0.966 276 D HN 0.304 nan 8.370 nan 0.000 0.476 277 M N 0.712 120.360 119.600 0.079 0.000 2.065 277 M HA -0.152 4.328 4.480 -0.001 0.000 0.259 277 M C 1.880 178.323 176.300 0.238 0.000 1.069 277 M CA 1.323 56.703 55.300 0.133 0.000 1.110 277 M CB -0.403 32.288 32.600 0.151 0.000 1.328 277 M HN -0.107 nan 8.290 nan 0.000 0.405 278 V N 1.019 121.116 119.914 0.306 0.000 2.358 278 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 278 V C 2.803 179.180 176.094 0.471 0.000 1.047 278 V CA 1.738 64.323 62.300 0.475 0.000 1.035 278 V CB -1.561 30.480 31.823 0.363 0.000 0.658 278 V HN 0.632 nan 8.190 nan 0.000 0.452 279 A N -0.591 122.401 122.820 0.287 0.000 1.883 279 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 279 A C 2.576 180.297 177.584 0.227 0.000 1.186 279 A CA 2.447 54.627 52.037 0.238 0.000 0.624 279 A CB -0.870 18.213 19.000 0.139 0.000 0.822 279 A HN 0.487 nan 8.150 nan 0.000 0.444 280 S N -0.648 115.153 115.700 0.169 0.000 2.368 280 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 280 S C 2.195 176.858 174.600 0.105 0.000 1.029 280 S CA 1.547 59.811 58.200 0.107 0.000 0.988 280 S CB -0.501 62.738 63.200 0.065 0.000 0.838 280 S HN 0.825 nan 8.310 nan 0.000 0.462 281 A N 0.450 123.346 122.820 0.126 0.000 1.902 281 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 281 A C 1.879 179.481 177.584 0.030 0.000 1.181 281 A CA 1.491 53.522 52.037 -0.011 0.000 0.623 281 A CB -1.107 17.789 19.000 -0.173 0.000 0.818 281 A HN 0.589 nan 8.150 nan 0.000 0.443 282 F N -0.739 119.375 119.950 0.273 0.000 2.202 282 F HA 0.084 4.611 4.527 -0.001 0.000 0.301 282 F C 2.217 178.081 175.800 0.106 0.000 1.082 282 F CA 1.775 59.907 58.000 0.220 0.000 1.313 282 F CB -0.012 39.108 39.000 0.200 0.000 1.024 282 F HN 0.405 nan 8.300 nan 0.000 0.495 283 G N -2.540 106.391 108.800 0.219 0.000 3.914 283 G HA2 0.106 4.065 3.960 -0.001 0.000 0.187 283 G HA3 0.106 4.065 3.960 -0.001 0.000 0.187 283 G C -0.095 174.844 174.900 0.066 0.000 0.927 283 G CA 0.300 45.466 45.100 0.110 0.000 0.893 283 G HN 0.296 nan 8.290 nan 0.000 0.354 284 S N -0.862 114.882 115.700 0.072 0.000 2.537 284 S HA 0.521 4.991 4.470 -0.001 0.000 0.271 284 S C 0.829 175.453 174.600 0.041 0.000 1.148 284 S CA -0.450 57.767 58.200 0.028 0.000 0.868 284 S CB 1.092 64.283 63.200 -0.015 0.000 1.115 284 S HN 0.340 nan 8.310 nan 0.000 0.461 285 L N 2.605 123.842 121.223 0.023 0.000 2.187 285 L HA -0.041 4.299 4.340 -0.001 0.000 0.213 285 L C 2.530 179.433 176.870 0.054 0.000 1.100 285 L CA 1.655 56.526 54.840 0.051 0.000 0.765 285 L CB -0.469 41.623 42.059 0.054 0.000 0.904 285 L HN 0.810 nan 8.230 nan 0.000 0.437 286 A N -1.315 121.467 122.820 -0.063 0.000 2.208 286 A HA 0.042 4.362 4.320 -0.001 0.000 0.209 286 A C 1.480 179.070 177.584 0.010 0.000 1.161 286 A CA 0.568 52.568 52.037 -0.063 0.000 0.782 286 A CB -0.027 18.844 19.000 -0.214 0.000 0.816 286 A HN 0.237 nan 8.150 nan 0.000 0.477 287 M N -0.315 119.284 119.600 -0.002 0.000 3.252 287 M HA 0.495 4.974 4.480 -0.001 0.000 0.252 287 M C -0.637 175.645 176.300 -0.029 0.000 1.162 287 M CA 0.314 55.590 55.300 -0.040 0.000 1.063 287 M CB -0.307 32.282 32.600 -0.018 0.000 1.238 287 M HN 0.362 nan 8.290 nan 0.000 0.564 288 M N 0.782 120.380 119.600 -0.003 0.000 2.322 288 M HA 0.364 4.844 4.480 -0.001 0.000 0.285 288 M C -0.553 175.783 176.300 0.060 0.000 1.119 288 M CA -0.103 55.212 55.300 0.024 0.000 0.953 288 M CB 1.998 34.639 32.600 0.069 0.000 1.701 288 M HN 0.293 nan 8.290 nan 0.000 0.479 289 S N 1.988 117.734 115.700 0.077 0.000 2.687 289 S HA 0.907 5.376 4.470 -0.001 0.000 0.283 289 S C -0.424 174.266 174.600 0.149 0.000 1.170 289 S CA -0.655 57.645 58.200 0.167 0.000 1.008 289 S CB 1.709 65.057 63.200 0.248 0.000 1.026 289 S HN 0.792 nan 8.310 nan 0.000 0.541 290 S N 0.192 115.993 115.700 0.169 0.000 2.649 290 S HA 0.551 5.021 4.470 -0.001 0.000 0.274 290 S C -1.693 172.949 174.600 0.071 0.000 1.176 290 S CA -0.598 57.663 58.200 0.102 0.000 0.988 290 S CB 1.120 64.353 63.200 0.054 0.000 1.071 290 S HN 1.221 nan 8.310 nan 0.000 0.478 291 V N 6.356 126.284 119.914 0.023 0.000 2.569 291 V HA 0.656 4.776 4.120 -0.001 0.000 0.301 291 V C -1.074 174.995 176.094 -0.043 0.000 1.044 291 V CA -0.838 61.366 62.300 -0.161 0.000 0.874 291 V CB 1.637 33.257 31.823 -0.338 0.000 1.002 291 V HN 0.896 nan 8.190 nan 0.000 0.424 292 L N 8.097 129.262 121.223 -0.098 0.000 2.315 292 L HA 0.560 4.899 4.340 -0.001 0.000 0.283 292 L C -0.506 176.350 176.870 -0.022 0.000 1.089 292 L CA 0.553 55.359 54.840 -0.056 0.000 0.833 292 L CB 1.275 43.296 42.059 -0.063 0.000 1.170 292 L HN 0.498 nan 8.230 nan 0.000 0.442 293 V N 5.233 125.158 119.914 0.018 0.000 2.313 293 V HA 0.384 4.503 4.120 -0.001 0.000 0.278 293 V C 0.326 176.323 176.094 -0.161 0.000 1.017 293 V CA -0.369 61.891 62.300 -0.066 0.000 0.823 293 V CB 1.009 32.973 31.823 0.235 0.000 1.010 293 V HN 0.888 nan 8.190 nan 0.000 0.443 294 S N 6.959 122.479 115.700 -0.300 0.000 2.586 294 S HA 0.454 4.924 4.470 -0.001 0.000 0.274 294 S C -1.068 173.284 174.600 -0.413 0.000 1.281 294 S CA -1.379 56.685 58.200 -0.228 0.000 1.035 294 S CB 1.546 64.718 63.200 -0.047 0.000 0.962 294 S HN 0.599 nan 8.310 nan 0.000 0.512 295 P HA -0.008 nan 4.420 nan 0.000 0.226 295 P C 0.063 176.802 177.300 -0.935 0.000 1.153 295 P CA 0.990 63.576 63.100 -0.856 0.000 0.777 295 P CB -0.166 30.643 31.700 -1.485 0.000 0.794 296 Y N -0.781 119.189 120.300 -0.550 0.000 2.468 296 Y HA 0.452 5.002 4.550 -0.001 0.000 0.268 296 Y C 1.828 177.192 175.900 -0.893 0.000 1.177 296 Y CA 0.360 58.060 58.100 -0.665 0.000 1.265 296 Y CB -0.384 37.692 38.460 -0.639 0.000 1.103 296 Y HN 0.050 nan 8.280 nan 0.000 0.522 297 G N -1.212 107.187 108.800 -0.668 0.000 2.144 297 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 297 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 297 G C -0.431 174.228 174.900 -0.402 0.000 0.988 297 G CA -0.573 44.250 45.100 -0.462 0.000 0.659 297 G HN 0.214 nan 8.290 nan 0.000 0.522 298 Y N -0.466 119.691 120.300 -0.239 0.000 2.354 298 Y HA 0.779 5.329 4.550 -0.001 0.000 0.322 298 Y C 0.412 176.038 175.900 -0.456 0.000 1.253 298 Y CA -1.810 56.193 58.100 -0.161 0.000 1.272 298 Y CB 0.642 39.071 38.460 -0.051 0.000 1.255 298 Y HN 0.053 nan 8.280 nan 0.000 0.500 299 F N 0.382 120.469 119.950 0.227 0.000 2.561 299 F HA 0.371 4.898 4.527 -0.001 0.000 0.313 299 F C -0.312 175.530 175.800 0.070 0.000 1.126 299 F CA -1.043 57.019 58.000 0.104 0.000 0.918 299 F CB 2.069 41.177 39.000 0.180 0.000 1.199 299 F HN 0.413 nan 8.300 nan 0.000 0.444 300 E N 3.400 123.654 120.200 0.090 0.000 2.216 300 E HA 0.289 4.639 4.350 -0.001 0.000 0.260 300 E C -1.929 174.619 176.600 -0.086 0.000 0.880 300 E CA -0.611 55.822 56.400 0.055 0.000 0.765 300 E CB 1.175 30.884 29.700 0.015 0.000 1.174 300 E HN 0.601 nan 8.360 nan 0.000 0.417 301 Y N 2.676 123.030 120.300 0.090 0.000 2.320 301 Y HA 0.235 4.784 4.550 -0.001 0.000 0.334 301 Y C 0.574 176.498 175.900 0.040 0.000 1.055 301 Y CA -0.344 57.803 58.100 0.079 0.000 1.143 301 Y CB 1.210 39.708 38.460 0.062 0.000 1.193 301 Y HN 0.483 nan 8.280 nan 0.000 0.477 302 E N 1.132 121.419 120.200 0.145 0.000 2.416 302 E HA 0.858 5.207 4.350 -0.001 0.000 0.273 302 E C -1.625 175.028 176.600 0.088 0.000 0.935 302 E CA -1.570 54.878 56.400 0.079 0.000 0.784 302 E CB 1.847 31.544 29.700 -0.005 0.000 1.301 302 E HN 0.562 nan 8.360 nan 0.000 0.454 303 A N 1.216 124.054 122.820 0.031 0.000 2.316 303 A HA 0.577 4.896 4.320 -0.001 0.000 0.311 303 A C 0.054 177.490 177.584 -0.247 0.000 1.339 303 A CA -0.128 51.867 52.037 -0.069 0.000 0.960 303 A CB 0.016 18.962 19.000 -0.089 0.000 1.152 303 A HN 0.629 nan 8.150 nan 0.000 0.547 304 A N 4.056 126.813 122.820 -0.106 0.000 3.157 304 A HA 0.608 4.927 4.320 -0.001 0.000 0.276 304 A C 0.091 177.684 177.584 0.016 0.000 1.524 304 A CA -0.184 51.818 52.037 -0.058 0.000 1.236 304 A CB -0.786 18.215 19.000 0.002 0.000 1.173 304 A HN 1.268 nan 8.150 nan 0.000 0.595 305 H N -2.345 116.737 119.070 0.020 0.000 2.905 305 H HA 0.721 5.276 4.556 -0.001 0.000 0.280 305 H C 0.317 175.645 175.328 -0.000 0.000 1.445 305 H CA -0.394 55.662 56.048 0.014 0.000 1.165 305 H CB 0.210 29.987 29.762 0.025 0.000 1.857 305 H HN 0.347 nan 8.280 nan 0.000 0.567 306 G N -1.224 107.735 108.800 0.265 0.000 2.651 306 G HA2 0.361 4.320 3.960 -0.001 0.000 0.260 306 G HA3 0.361 4.320 3.960 -0.001 0.000 0.260 306 G C 0.658 175.664 174.900 0.177 0.000 1.216 306 G CA -0.129 45.056 45.100 0.141 0.000 0.913 306 G HN 1.028 nan 8.290 nan 0.000 0.535 307 T N -3.172 111.418 114.554 0.060 0.000 3.086 307 T HA 0.201 4.550 4.350 -0.001 0.000 0.250 307 T C 0.673 175.395 174.700 0.036 0.000 1.074 307 T CA 0.483 62.599 62.100 0.026 0.000 0.988 307 T CB -0.142 68.696 68.868 -0.049 0.000 0.988 307 T HN 1.441 nan 8.240 nan 0.000 0.530 308 V N 1.205 121.131 119.914 0.020 0.000 6.216 308 V HA -0.296 3.823 4.120 -0.001 0.000 0.313 308 V C 1.543 177.670 176.094 0.055 0.000 0.538 308 V CA 0.915 63.195 62.300 -0.035 0.000 0.645 308 V CB -3.272 28.496 31.823 -0.092 0.000 0.287 308 V HN 0.711 nan 8.190 nan 0.000 0.833 309 Q N 2.025 121.853 119.800 0.046 0.000 2.077 309 Q HA -0.283 4.056 4.340 -0.001 0.000 0.206 309 Q C 2.370 178.430 176.000 0.100 0.000 0.989 309 Q CA 2.869 58.731 55.803 0.098 0.000 0.853 309 Q CB 0.073 28.794 28.738 -0.029 0.000 0.907 309 Q HN 0.964 nan 8.270 nan 0.000 0.418 310 R N -1.367 119.144 120.500 0.018 0.000 2.092 310 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 310 R C 1.854 178.332 176.300 0.297 0.000 1.119 310 R CA 1.793 57.938 56.100 0.075 0.000 0.970 310 R CB -0.780 29.552 30.300 0.054 0.000 0.864 310 R HN 0.504 nan 8.270 nan 0.000 0.440 311 H N -0.942 118.223 119.070 0.157 0.000 2.357 311 H HA -0.146 4.409 4.556 -0.001 0.000 0.301 311 H C 1.803 177.310 175.328 0.299 0.000 1.082 311 H CA 1.245 57.408 56.048 0.192 0.000 1.342 311 H CB -0.131 29.723 29.762 0.154 0.000 1.389 311 H HN 0.171 nan 8.280 nan 0.000 0.511 312 Y N 1.119 121.614 120.300 0.326 0.000 2.114 312 Y HA -0.350 4.199 4.550 -0.001 0.000 0.282 312 Y C 1.958 178.094 175.900 0.393 0.000 1.165 312 Y CA 1.367 59.663 58.100 0.327 0.000 1.148 312 Y CB -0.720 37.930 38.460 0.315 0.000 0.972 312 Y HN 0.139 nan 8.280 nan 0.000 0.504 313 Y N 0.596 120.976 120.300 0.132 0.000 2.224 313 Y HA -0.268 4.282 4.550 -0.001 0.000 0.289 313 Y C 2.589 178.489 175.900 -0.000 0.000 1.146 313 Y CA 1.804 59.898 58.100 -0.009 0.000 1.182 313 Y CB -0.896 37.597 38.460 0.056 0.000 0.983 313 Y HN 0.270 nan 8.280 nan 0.000 0.524 314 Q N -1.300 118.638 119.800 0.230 0.000 2.030 314 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 314 Q C 2.076 178.133 176.000 0.095 0.000 0.986 314 Q CA 1.950 57.833 55.803 0.134 0.000 0.843 314 Q CB -0.498 28.315 28.738 0.125 0.000 0.904 314 Q HN 0.582 nan 8.270 nan 0.000 0.420 315 H N 0.617 119.720 119.070 0.054 0.000 2.319 315 H HA -0.129 4.426 4.556 -0.001 0.000 0.297 315 H C 1.747 177.054 175.328 -0.035 0.000 1.097 315 H CA 1.716 57.786 56.048 0.037 0.000 1.285 315 H CB -0.169 29.659 29.762 0.110 0.000 1.368 315 H HN 0.138 nan 8.280 nan 0.000 0.495 316 L N 0.007 121.165 121.223 -0.108 0.000 2.201 316 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 316 L C 1.888 178.649 176.870 -0.182 0.000 1.105 316 L CA 1.268 55.978 54.840 -0.217 0.000 0.775 316 L CB -0.221 41.637 42.059 -0.336 0.000 0.913 316 L HN 0.294 nan 8.230 nan 0.000 0.440 317 K N 0.068 120.389 120.400 -0.130 0.000 2.505 317 K HA 0.123 4.443 4.320 -0.001 0.000 0.192 317 K C 1.132 177.677 176.600 -0.092 0.000 1.025 317 K CA 0.534 56.766 56.287 -0.092 0.000 1.086 317 K CB 0.186 32.657 32.500 -0.048 0.000 0.840 317 K HN 0.361 nan 8.250 nan 0.000 0.514 318 G N 2.043 110.756 108.800 -0.145 0.000 2.147 318 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 318 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 318 G C -0.540 174.313 174.900 -0.078 0.000 1.005 318 G CA -0.009 45.008 45.100 -0.138 0.000 0.713 318 G HN 0.411 nan 8.290 nan 0.000 0.515 319 E N 0.376 120.547 120.200 -0.048 0.000 2.191 319 E HA 0.528 4.877 4.350 -0.001 0.000 0.278 319 E C 0.643 177.263 176.600 0.032 0.000 0.972 319 E CA -0.998 55.400 56.400 -0.003 0.000 0.804 319 E CB 0.988 30.694 29.700 0.010 0.000 1.110 319 E HN 0.094 nan 8.360 nan 0.000 0.394 320 R N 1.237 121.758 120.500 0.035 0.000 2.641 320 R HA 0.272 4.611 4.340 -0.001 0.000 0.269 320 R C 0.254 176.561 176.300 0.011 0.000 1.074 320 R CA -0.009 56.126 56.100 0.059 0.000 1.133 320 R CB 0.786 31.119 30.300 0.053 0.000 1.029 320 R HN 0.736 nan 8.270 nan 0.000 0.488 321 T N -3.246 111.306 114.554 -0.005 0.000 2.916 321 T HA 0.293 4.643 4.350 -0.001 0.000 0.292 321 T C 0.572 175.197 174.700 -0.125 0.000 1.064 321 T CA -0.726 61.271 62.100 -0.172 0.000 1.011 321 T CB 1.580 70.327 68.868 -0.201 0.000 1.152 321 T HN 0.405 nan 8.240 nan 0.000 0.510 322 S N -0.481 115.085 115.700 -0.224 0.000 2.582 322 S HA 0.210 4.680 4.470 -0.001 0.000 0.234 322 S C 0.533 175.181 174.600 0.080 0.000 0.961 322 S CA -0.623 57.552 58.200 -0.042 0.000 0.953 322 S CB -0.895 62.296 63.200 -0.016 0.000 0.800 322 S HN 0.851 nan 8.310 nan 0.000 0.471 323 T N 4.347 119.002 114.554 0.170 0.000 2.905 323 T HA 0.024 4.374 4.350 -0.001 0.000 0.299 323 T C 0.052 174.810 174.700 0.097 0.000 1.024 323 T CA 0.034 62.292 62.100 0.263 0.000 1.151 323 T CB -0.036 69.022 68.868 0.317 0.000 0.987 323 T HN 0.383 nan 8.240 nan 0.000 0.535 324 N N 4.391 123.105 118.700 0.022 0.000 2.406 324 N HA 0.174 4.914 4.740 -0.001 0.000 0.251 324 N C -1.603 173.931 175.510 0.039 0.000 1.069 324 N CA -2.323 50.693 53.050 -0.056 0.000 0.947 324 N CB 1.256 39.677 38.487 -0.110 0.000 1.111 324 N HN 0.301 nan 8.380 nan 0.000 0.497 325 P HA 0.065 nan 4.420 nan 0.000 0.261 325 P C 1.049 178.536 177.300 0.311 0.000 1.352 325 P CA -0.008 63.253 63.100 0.268 0.000 0.891 325 P CB 0.578 32.471 31.700 0.322 0.000 1.383 326 V N 1.294 121.350 119.914 0.236 0.000 2.287 326 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 326 V C 2.776 179.038 176.094 0.280 0.000 1.053 326 V CA 2.441 64.897 62.300 0.260 0.000 1.027 326 V CB -1.482 30.402 31.823 0.103 0.000 0.646 326 V HN 0.162 nan 8.190 nan 0.000 0.447 327 A N -0.335 122.638 122.820 0.254 0.000 1.972 327 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 327 A C 2.197 180.014 177.584 0.388 0.000 1.169 327 A CA 1.680 53.902 52.037 0.309 0.000 0.635 327 A CB -0.500 18.721 19.000 0.369 0.000 0.810 327 A HN 0.528 nan 8.150 nan 0.000 0.446 328 L N -0.701 120.787 121.223 0.441 0.000 2.017 328 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 328 L C 2.482 179.648 176.870 0.494 0.000 1.073 328 L CA 1.375 56.519 54.840 0.506 0.000 0.745 328 L CB -0.610 41.779 42.059 0.550 0.000 0.894 328 L HN 0.356 nan 8.230 nan 0.000 0.432 329 I N -1.378 119.450 120.570 0.430 0.000 2.163 329 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 329 I C 2.429 178.769 176.117 0.372 0.000 1.085 329 I CA 1.569 63.090 61.300 0.370 0.000 1.347 329 I CB -0.353 37.853 38.000 0.343 0.000 1.044 329 I HN 0.128 nan 8.210 nan 0.000 0.408 330 Y N 0.697 121.124 120.300 0.211 0.000 2.352 330 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 330 Y C 2.510 178.516 175.900 0.176 0.000 1.136 330 Y CA 0.910 59.112 58.100 0.170 0.000 1.227 330 Y CB -0.732 37.822 38.460 0.157 0.000 0.991 330 Y HN 0.132 nan 8.280 nan 0.000 0.545 331 A N -1.009 122.019 122.820 0.346 0.000 1.873 331 A HA -0.197 4.122 4.320 -0.001 0.000 0.215 331 A C 1.970 179.601 177.584 0.078 0.000 1.186 331 A CA 1.438 53.619 52.037 0.240 0.000 0.616 331 A CB -1.239 17.897 19.000 0.227 0.000 0.823 331 A HN 0.610 nan 8.150 nan 0.000 0.442 332 W N 0.740 122.061 121.300 0.034 0.000 2.355 332 W HA -0.176 4.484 4.660 -0.001 0.000 0.309 332 W C 2.954 179.407 176.519 -0.111 0.000 1.206 332 W CA 2.430 59.729 57.345 -0.076 0.000 1.284 332 W CB -0.533 28.838 29.460 -0.149 0.000 1.145 332 W HN 0.503 nan 8.180 nan 0.000 0.502 333 T N -3.331 111.297 114.554 0.124 0.000 2.867 333 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 333 T C 1.963 176.562 174.700 -0.167 0.000 1.057 333 T CA 1.346 63.424 62.100 -0.038 0.000 1.136 333 T CB -1.069 67.685 68.868 -0.190 0.000 0.874 333 T HN 0.177 nan 8.240 nan 0.000 0.466 334 G N 1.197 109.861 108.800 -0.227 0.000 2.402 334 G HA2 0.134 4.094 3.960 -0.001 0.000 0.216 334 G HA3 0.134 4.094 3.960 -0.001 0.000 0.216 334 G C 1.889 176.074 174.900 -1.191 0.000 1.162 334 G CA 0.715 45.505 45.100 -0.517 0.000 0.777 334 G HN 0.715 nan 8.290 nan 0.000 0.539 335 A N 0.517 122.732 122.820 -1.007 0.000 1.872 335 A HA 0.186 4.506 4.320 -0.001 0.000 0.214 335 A C 2.420 179.808 177.584 -0.326 0.000 1.187 335 A CA 1.065 52.652 52.037 -0.750 0.000 0.614 335 A CB -0.426 18.409 19.000 -0.275 0.000 0.826 335 A HN 0.319 nan 8.150 nan 0.000 0.442 336 L N -0.775 120.356 121.223 -0.154 0.000 2.083 336 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 336 L C 2.780 179.599 176.870 -0.084 0.000 1.083 336 L CA 1.684 56.502 54.840 -0.038 0.000 0.752 336 L CB -0.431 41.672 42.059 0.074 0.000 0.899 336 L HN 0.490 nan 8.230 nan 0.000 0.433 337 R N 0.685 121.096 120.500 -0.149 0.000 2.073 337 R HA -0.238 4.102 4.340 -0.001 0.000 0.234 337 R C 2.352 178.564 176.300 -0.147 0.000 1.134 337 R CA 1.803 57.825 56.100 -0.129 0.000 0.952 337 R CB -0.069 30.144 30.300 -0.145 0.000 0.850 337 R HN 0.034 nan 8.270 nan 0.000 0.433 338 K N 0.710 120.971 120.400 -0.233 0.000 2.057 338 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 338 K C 2.119 178.647 176.600 -0.120 0.000 1.049 338 K CA 1.604 57.758 56.287 -0.221 0.000 0.931 338 K CB -0.276 32.058 32.500 -0.277 0.000 0.714 338 K HN 0.016 nan 8.250 nan 0.000 0.440 339 R N -0.027 120.429 120.500 -0.074 0.000 2.083 339 R HA -0.025 4.315 4.340 -0.001 0.000 0.237 339 R C 2.213 178.509 176.300 -0.007 0.000 1.137 339 R CA 2.156 58.253 56.100 -0.005 0.000 0.951 339 R CB -1.226 29.078 30.300 0.007 0.000 0.851 339 R HN 0.374 nan 8.270 nan 0.000 0.434 340 G N -0.058 108.727 108.800 -0.025 0.000 2.418 340 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 340 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 340 G C 1.194 176.085 174.900 -0.016 0.000 1.158 340 G CA 0.825 45.916 45.100 -0.015 0.000 0.771 340 G HN 0.472 nan 8.290 nan 0.000 0.545 341 E N 0.144 120.323 120.200 -0.036 0.000 2.038 341 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 341 E C 2.572 179.168 176.600 -0.007 0.000 1.000 341 E CA 0.801 57.182 56.400 -0.032 0.000 0.803 341 E CB -0.257 29.405 29.700 -0.063 0.000 0.750 341 E HN 0.383 nan 8.360 nan 0.000 0.448 342 L N 1.072 122.296 121.223 0.002 0.000 2.083 342 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 342 L C 1.712 178.609 176.870 0.044 0.000 1.083 342 L CA 0.876 55.741 54.840 0.042 0.000 0.752 342 L CB -0.252 41.856 42.059 0.080 0.000 0.899 342 L HN 0.069 nan 8.230 nan 0.000 0.433 343 D N -0.134 120.287 120.400 0.034 0.000 2.348 343 D HA 0.052 4.692 4.640 -0.001 0.000 0.211 343 D C 1.394 177.707 176.300 0.023 0.000 0.998 343 D CA 0.958 54.979 54.000 0.034 0.000 0.873 343 D CB 0.201 41.019 40.800 0.031 0.000 0.925 343 D HN 0.321 nan 8.370 nan 0.000 0.524 344 G N 1.795 110.603 108.800 0.015 0.000 2.298 344 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.287 344 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.287 344 G C 0.289 175.192 174.900 0.006 0.000 1.075 344 G CA 0.658 45.764 45.100 0.009 0.000 0.960 344 G HN 0.355 nan 8.290 nan 0.000 0.502 345 T N -1.736 112.820 114.554 0.003 0.000 3.331 345 T HA 0.646 4.995 4.350 -0.001 0.000 0.381 345 T C -0.841 173.859 174.700 0.000 0.000 1.656 345 T CA -1.016 61.085 62.100 0.002 0.000 1.453 345 T CB 2.283 71.152 68.868 0.001 0.000 1.066 345 T HN 0.095 nan 8.240 nan 0.000 0.655 346 P HA -0.042 nan 4.420 nan 0.000 0.222 346 P C 0.652 177.956 177.300 0.007 0.000 1.147 346 P CA 0.830 63.929 63.100 -0.001 0.000 0.790 346 P CB 0.306 32.004 31.700 -0.003 0.000 0.780 347 D N -0.318 120.088 120.400 0.011 0.000 2.178 347 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 347 D C 1.946 178.276 176.300 0.050 0.000 0.974 347 D CA 0.605 54.620 54.000 0.025 0.000 0.841 347 D CB -0.751 40.060 40.800 0.018 0.000 0.953 347 D HN 0.092 nan 8.370 nan 0.000 0.478 348 L N 0.446 121.687 121.223 0.030 0.000 2.027 348 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 348 L C 2.123 179.036 176.870 0.072 0.000 1.074 348 L CA 1.549 56.416 54.840 0.044 0.000 0.745 348 L CB -0.499 41.564 42.059 0.007 0.000 0.898 348 L HN 0.068 nan 8.230 nan 0.000 0.433 349 C N -0.499 118.816 119.300 0.025 0.000 2.429 349 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 349 C C 2.994 177.982 174.990 -0.003 0.000 1.262 349 C CA 0.549 59.565 59.018 -0.003 0.000 1.733 349 C CB -1.771 25.955 27.740 -0.024 0.000 2.010 349 C HN 0.707 nan 8.230 nan 0.000 0.483 350 A N 0.182 123.008 122.820 0.010 0.000 1.908 350 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 350 A C 1.970 179.547 177.584 -0.012 0.000 1.181 350 A CA 1.964 53.998 52.037 -0.006 0.000 0.627 350 A CB -0.905 18.099 19.000 0.007 0.000 0.818 350 A HN 0.582 nan 8.150 nan 0.000 0.445 351 F N 0.474 120.372 119.950 -0.086 0.000 2.134 351 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 351 F C 2.430 178.153 175.800 -0.130 0.000 1.097 351 F CA 1.644 59.577 58.000 -0.112 0.000 1.264 351 F CB -0.581 38.363 39.000 -0.092 0.000 1.001 351 F HN 0.309 nan 8.300 nan 0.000 0.479 352 C N 0.882 120.175 119.300 -0.011 0.000 2.413 352 C HA -0.201 4.259 4.460 -0.001 0.000 0.276 352 C C 2.460 177.303 174.990 -0.246 0.000 1.248 352 C CA 1.253 60.193 59.018 -0.130 0.000 1.742 352 C CB -1.205 26.504 27.740 -0.051 0.000 2.017 352 C HN 0.504 nan 8.230 nan 0.000 0.481 353 D N 0.996 121.284 120.400 -0.186 0.000 2.104 353 D HA -0.106 4.534 4.640 -0.001 0.000 0.194 353 D C 2.307 178.469 176.300 -0.229 0.000 0.994 353 D CA 1.620 55.514 54.000 -0.177 0.000 0.830 353 D CB -0.569 40.161 40.800 -0.117 0.000 0.959 353 D HN 0.416 nan 8.370 nan 0.000 0.452 354 S N 0.305 115.826 115.700 -0.298 0.000 2.368 354 S HA -0.123 4.347 4.470 -0.001 0.000 0.225 354 S C 1.817 176.174 174.600 -0.405 0.000 1.030 354 S CA 0.419 58.415 58.200 -0.340 0.000 0.999 354 S CB -0.242 62.713 63.200 -0.408 0.000 0.844 354 S HN 0.164 nan 8.310 nan 0.000 0.459 355 L N 2.061 122.940 121.223 -0.574 0.000 2.056 355 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 355 L C 2.007 178.697 176.870 -0.299 0.000 1.078 355 L CA 1.737 56.276 54.840 -0.501 0.000 0.749 355 L CB -0.867 40.833 42.059 -0.598 0.000 0.901 355 L HN 0.239 nan 8.230 nan 0.000 0.433 356 E N -0.277 119.721 120.200 -0.336 0.000 2.058 356 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 356 E C 2.173 178.743 176.600 -0.051 0.000 0.997 356 E CA 1.268 57.477 56.400 -0.318 0.000 0.801 356 E CB -0.336 29.057 29.700 -0.512 0.000 0.746 356 E HN 0.646 nan 8.360 nan 0.000 0.450 357 A N 1.146 123.909 122.820 -0.094 0.000 1.902 357 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 357 A C 2.178 179.743 177.584 -0.032 0.000 1.181 357 A CA 1.146 53.158 52.037 -0.042 0.000 0.623 357 A CB -0.602 18.355 19.000 -0.072 0.000 0.818 357 A HN 0.155 nan 8.150 nan 0.000 0.443 358 I N -0.473 120.044 120.570 -0.088 0.000 2.226 358 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 358 I C 2.591 178.693 176.117 -0.025 0.000 1.100 358 I CA 1.717 62.966 61.300 -0.085 0.000 1.374 358 I CB -0.480 37.422 38.000 -0.165 0.000 1.057 358 I HN 0.278 nan 8.210 nan 0.000 0.413 359 T N 1.217 115.784 114.554 0.020 0.000 2.674 359 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 359 T C 1.949 176.772 174.700 0.204 0.000 1.039 359 T CA 1.213 63.396 62.100 0.139 0.000 1.150 359 T CB -0.110 68.927 68.868 0.281 0.000 0.864 359 T HN 0.102 nan 8.240 nan 0.000 0.427 360 I N 1.542 122.219 120.570 0.179 0.000 2.179 360 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 360 I C 2.433 178.621 176.117 0.118 0.000 1.088 360 I CA 1.411 62.800 61.300 0.148 0.000 1.357 360 I CB -1.300 36.775 38.000 0.125 0.000 1.051 360 I HN 0.390 nan 8.210 nan 0.000 0.409 361 E N -0.121 120.131 120.200 0.085 0.000 2.077 361 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 361 E C 2.380 179.045 176.600 0.107 0.000 0.989 361 E CA 1.630 58.074 56.400 0.072 0.000 0.800 361 E CB -0.279 29.441 29.700 0.034 0.000 0.746 361 E HN 0.511 nan 8.360 nan 0.000 0.452 362 C N 0.649 120.020 119.300 0.119 0.000 2.413 362 C HA -0.155 4.305 4.460 -0.001 0.000 0.276 362 C C 2.536 177.693 174.990 0.278 0.000 1.236 362 C CA 0.709 59.836 59.018 0.181 0.000 1.735 362 C CB -0.891 26.905 27.740 0.094 0.000 2.031 362 C HN 0.364 nan 8.230 nan 0.000 0.474 363 I N 0.495 121.227 120.570 0.270 0.000 2.202 363 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 363 I C 2.568 178.758 176.117 0.122 0.000 1.091 363 I CA 1.828 63.258 61.300 0.217 0.000 1.368 363 I CB -0.673 37.435 38.000 0.181 0.000 1.058 363 I HN 0.445 nan 8.210 nan 0.000 0.410 364 E N 0.495 120.759 120.200 0.107 0.000 2.265 364 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 364 E C 2.093 178.727 176.600 0.057 0.000 0.996 364 E CA 1.471 57.913 56.400 0.069 0.000 0.832 364 E CB -0.084 29.655 29.700 0.066 0.000 0.756 364 E HN 0.513 nan 8.360 nan 0.000 0.491 365 S N -0.800 114.955 115.700 0.093 0.000 2.562 365 S HA 0.124 4.593 4.470 -0.001 0.000 0.221 365 S C 1.485 176.055 174.600 -0.050 0.000 0.975 365 S CA 0.423 58.681 58.200 0.096 0.000 0.918 365 S CB 0.501 63.831 63.200 0.217 0.000 0.772 365 S HN 0.331 nan 8.310 nan 0.000 0.531 366 G N -0.197 108.547 108.800 -0.093 0.000 2.134 366 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.209 366 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.209 366 G C -0.355 174.271 174.900 -0.456 0.000 0.993 366 G CA -0.139 44.794 45.100 -0.278 0.000 0.669 366 G HN 0.556 nan 8.290 nan 0.000 0.519 367 Y N 0.680 121.047 120.300 0.112 0.000 2.345 367 Y HA 0.738 5.288 4.550 -0.001 0.000 0.331 367 Y C 0.702 176.756 175.900 0.256 0.000 0.959 367 Y CA -0.553 57.641 58.100 0.156 0.000 1.204 367 Y CB 1.137 39.681 38.460 0.140 0.000 1.135 367 Y HN 0.462 nan 8.280 nan 0.000 0.477 368 M N 0.153 119.910 119.600 0.261 0.000 2.773 368 M HA 0.593 5.072 4.480 -0.001 0.000 0.270 368 M C -0.980 175.281 176.300 -0.064 0.000 1.238 368 M CA -1.002 54.329 55.300 0.052 0.000 0.832 368 M CB 1.991 34.581 32.600 -0.017 0.000 1.672 368 M HN 0.414 nan 8.290 nan 0.000 0.480 369 T N -0.990 113.380 114.554 -0.307 0.000 2.813 369 T HA 0.409 4.759 4.350 -0.001 0.000 0.297 369 T C 1.186 175.831 174.700 -0.092 0.000 1.036 369 T CA 0.000 61.989 62.100 -0.186 0.000 1.044 369 T CB 0.860 69.567 68.868 -0.268 0.000 0.993 369 T HN 0.920 nan 8.240 nan 0.000 0.535 370 G N 1.156 109.932 108.800 -0.041 0.000 2.442 370 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 370 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 370 G C 1.295 176.186 174.900 -0.014 0.000 1.141 370 G CA 1.026 46.117 45.100 -0.015 0.000 0.763 370 G HN 0.967 nan 8.290 nan 0.000 0.554 371 D N 1.121 121.511 120.400 -0.017 0.000 2.104 371 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 371 D C 2.464 178.747 176.300 -0.028 0.000 0.994 371 D CA 0.862 54.853 54.000 -0.016 0.000 0.830 371 D CB -0.790 39.998 40.800 -0.020 0.000 0.959 371 D HN 0.400 nan 8.370 nan 0.000 0.452 372 L N 0.409 121.602 121.223 -0.051 0.000 2.109 372 L HA 0.004 4.344 4.340 -0.001 0.000 0.207 372 L C 2.888 179.741 176.870 -0.029 0.000 1.086 372 L CA 0.995 55.809 54.840 -0.044 0.000 0.760 372 L CB -0.520 41.497 42.059 -0.071 0.000 0.910 372 L HN 0.071 nan 8.230 nan 0.000 0.437 373 A N 0.209 123.011 122.820 -0.031 0.000 2.019 373 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 373 A C 2.310 179.885 177.584 -0.015 0.000 1.164 373 A CA 1.177 53.201 52.037 -0.022 0.000 0.644 373 A CB -0.424 18.565 19.000 -0.019 0.000 0.805 373 A HN 0.335 nan 8.150 nan 0.000 0.449 374 R N -0.468 120.025 120.500 -0.012 0.000 2.235 374 R HA 0.042 4.382 4.340 -0.001 0.000 0.213 374 R C 1.496 177.790 176.300 -0.009 0.000 1.059 374 R CA 1.443 57.538 56.100 -0.008 0.000 0.997 374 R CB -0.273 30.024 30.300 -0.005 0.000 0.884 374 R HN 0.836 nan 8.270 nan 0.000 0.462 375 I N -3.155 117.410 120.570 -0.009 0.000 4.240 375 I HA 0.226 4.396 4.170 -0.001 0.000 0.331 375 I C 0.676 176.791 176.117 -0.003 0.000 1.381 375 I CA -0.795 60.501 61.300 -0.006 0.000 1.136 375 I CB 0.133 38.131 38.000 -0.003 0.000 1.137 375 I HN -0.084 nan 8.210 nan 0.000 0.411 376 C N 0.843 120.141 119.300 -0.005 0.000 2.595 376 C HA 0.662 5.121 4.460 -0.001 0.000 0.384 376 C C 0.245 175.232 174.990 -0.005 0.000 1.289 376 C CA -0.266 58.751 59.018 -0.002 0.000 2.372 376 C CB 0.731 28.467 27.740 -0.006 0.000 2.593 376 C HN 0.637 nan 8.230 nan 0.000 0.639 377 E N 2.453 122.652 120.200 -0.001 0.000 2.287 377 E HA 0.533 4.883 4.350 -0.001 0.000 0.274 377 E C -2.547 174.053 176.600 -0.001 0.000 0.896 377 E CA -1.133 55.265 56.400 -0.003 0.000 0.788 377 E CB 2.040 31.739 29.700 -0.001 0.000 1.244 377 E HN 0.783 nan 8.360 nan 0.000 0.408 378 P HA 0.213 nan 4.420 nan 0.000 0.277 378 P C -0.552 176.735 177.300 -0.021 0.000 1.276 378 P CA -0.457 62.635 63.100 -0.013 0.000 0.788 378 P CB 0.456 32.148 31.700 -0.015 0.000 1.114 379 A N 0.023 122.829 122.820 -0.024 0.000 2.520 379 A HA 0.398 4.718 4.320 -0.001 0.000 0.235 379 A C 0.777 178.331 177.584 -0.051 0.000 1.065 379 A CA 0.150 52.169 52.037 -0.030 0.000 0.764 379 A CB -0.887 18.098 19.000 -0.025 0.000 1.002 379 A HN 0.687 nan 8.150 nan 0.000 0.502 380 A N 1.579 124.365 122.820 -0.056 0.000 2.520 380 A HA 0.325 4.644 4.320 -0.001 0.000 0.235 380 A C 1.103 178.610 177.584 -0.129 0.000 1.065 380 A CA 0.178 52.158 52.037 -0.094 0.000 0.764 380 A CB -0.227 18.733 19.000 -0.066 0.000 1.002 380 A HN 0.785 nan 8.150 nan 0.000 0.502 381 I N 0.011 120.431 120.570 -0.250 0.000 2.333 381 I HA -0.004 4.166 4.170 -0.001 0.000 0.246 381 I C 1.148 177.174 176.117 -0.152 0.000 1.106 381 I CA 1.382 62.527 61.300 -0.258 0.000 1.411 381 I CB -0.028 37.695 38.000 -0.462 0.000 1.082 381 I HN 0.680 nan 8.210 nan 0.000 0.420 382 K N 0.498 120.803 120.400 -0.160 0.000 2.565 382 K HA 0.374 4.694 4.320 -0.001 0.000 0.251 382 K C -1.341 175.313 176.600 0.090 0.000 0.956 382 K CA -0.470 55.854 56.287 0.061 0.000 0.809 382 K CB 2.101 34.770 32.500 0.282 0.000 1.267 382 K HN -0.264 nan 8.250 nan 0.000 0.438 383 V N 5.833 125.790 119.914 0.072 0.000 2.427 383 V HA 0.246 4.365 4.120 -0.001 0.000 0.268 383 V C 0.011 176.172 176.094 0.112 0.000 1.046 383 V CA -0.363 61.979 62.300 0.071 0.000 0.970 383 V CB 0.487 32.332 31.823 0.037 0.000 1.001 383 V HN 0.626 nan 8.190 nan 0.000 0.476 384 L N 4.977 126.290 121.223 0.149 0.000 2.295 384 L HA 0.458 4.798 4.340 -0.001 0.000 0.285 384 L C 0.370 177.325 176.870 0.141 0.000 1.035 384 L CA -0.879 54.072 54.840 0.185 0.000 0.806 384 L CB 1.680 43.926 42.059 0.313 0.000 1.214 384 L HN 0.768 nan 8.230 nan 0.000 0.426 385 D N 0.602 121.075 120.400 0.122 0.000 2.369 385 D HA -0.021 4.618 4.640 -0.001 0.000 0.241 385 D C 1.141 177.534 176.300 0.155 0.000 1.271 385 D CA -0.026 54.035 54.000 0.100 0.000 0.942 385 D CB 0.616 41.463 40.800 0.078 0.000 1.129 385 D HN 0.525 nan 8.370 nan 0.000 0.476 386 S N -0.315 115.468 115.700 0.138 0.000 2.383 386 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 386 S C 2.009 176.747 174.600 0.230 0.000 1.026 386 S CA 0.714 59.026 58.200 0.186 0.000 0.981 386 S CB -0.725 62.569 63.200 0.157 0.000 0.818 386 S HN 0.583 nan 8.310 nan 0.000 0.472 387 I N 1.817 122.495 120.570 0.179 0.000 2.333 387 I HA -0.065 4.105 4.170 -0.001 0.000 0.246 387 I C 2.786 178.985 176.117 0.137 0.000 1.106 387 I CA 1.106 62.499 61.300 0.155 0.000 1.411 387 I CB -0.384 37.702 38.000 0.142 0.000 1.082 387 I HN 0.305 nan 8.210 nan 0.000 0.420 388 E N 0.645 120.929 120.200 0.140 0.000 2.085 388 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 388 E C 2.046 178.733 176.600 0.145 0.000 0.994 388 E CA 1.550 58.024 56.400 0.124 0.000 0.801 388 E CB -0.204 29.573 29.700 0.128 0.000 0.743 388 E HN 0.382 nan 8.360 nan 0.000 0.453 389 F N 1.402 121.392 119.950 0.068 0.000 2.075 389 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 389 F C 2.036 177.876 175.800 0.066 0.000 1.113 389 F CA 1.407 59.452 58.000 0.074 0.000 1.218 389 F CB -0.247 38.805 39.000 0.087 0.000 0.984 389 F HN -0.094 nan 8.300 nan 0.000 0.472 390 I N 0.268 120.882 120.570 0.072 0.000 2.151 390 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 390 I C 2.066 178.142 176.117 -0.067 0.000 1.080 390 I CA 1.763 63.052 61.300 -0.018 0.000 1.339 390 I CB -0.666 37.386 38.000 0.088 0.000 1.039 390 I HN 0.115 nan 8.210 nan 0.000 0.409 391 D N 0.355 120.745 120.400 -0.018 0.000 2.123 391 D HA -0.223 4.417 4.640 -0.001 0.000 0.196 391 D C 2.036 178.296 176.300 -0.066 0.000 0.992 391 D CA 1.192 55.178 54.000 -0.023 0.000 0.833 391 D CB -0.257 40.546 40.800 0.005 0.000 0.954 391 D HN 0.290 nan 8.370 nan 0.000 0.455 392 E N 0.649 120.784 120.200 -0.109 0.000 2.085 392 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 392 E C 2.165 178.647 176.600 -0.196 0.000 0.994 392 E CA 0.824 57.132 56.400 -0.154 0.000 0.801 392 E CB -0.386 29.213 29.700 -0.170 0.000 0.743 392 E HN 0.270 nan 8.360 nan 0.000 0.453 393 L N -0.488 120.565 121.223 -0.283 0.000 2.017 393 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 393 L C 2.543 179.333 176.870 -0.134 0.000 1.073 393 L CA 1.277 55.966 54.840 -0.252 0.000 0.745 393 L CB -1.043 40.825 42.059 -0.317 0.000 0.894 393 L HN 0.334 nan 8.230 nan 0.000 0.432 394 G N 0.385 109.144 108.800 -0.069 0.000 2.469 394 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 394 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 394 G C 1.694 176.623 174.900 0.049 0.000 1.150 394 G CA 0.847 45.972 45.100 0.042 0.000 0.763 394 G HN 0.338 nan 8.290 nan 0.000 0.561 395 K N -0.032 120.360 120.400 -0.014 0.000 2.097 395 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 395 K C 2.719 179.296 176.600 -0.039 0.000 1.050 395 K CA 0.849 57.125 56.287 -0.018 0.000 0.938 395 K CB -0.129 32.343 32.500 -0.047 0.000 0.718 395 K HN 0.175 nan 8.250 nan 0.000 0.442 396 R N 0.636 121.088 120.500 -0.080 0.000 2.092 396 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 396 R C 2.274 178.502 176.300 -0.120 0.000 1.119 396 R CA 0.987 57.027 56.100 -0.099 0.000 0.970 396 R CB -0.319 29.907 30.300 -0.122 0.000 0.864 396 R HN 0.137 nan 8.270 nan 0.000 0.440 397 L N 0.548 121.679 121.223 -0.153 0.000 2.056 397 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 397 L C 2.653 179.434 176.870 -0.148 0.000 1.078 397 L CA 1.140 55.810 54.840 -0.283 0.000 0.749 397 L CB -0.396 41.365 42.059 -0.495 0.000 0.901 397 L HN 0.221 nan 8.230 nan 0.000 0.433 398 Q N -0.017 119.819 119.800 0.059 0.000 2.084 398 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 398 Q C 2.200 178.233 176.000 0.055 0.000 0.978 398 Q CA 1.494 57.389 55.803 0.154 0.000 0.844 398 Q CB -0.146 28.676 28.738 0.141 0.000 0.898 398 Q HN 0.652 nan 8.270 nan 0.000 0.426 399 Q N -0.161 119.640 119.800 0.001 0.000 2.172 399 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 399 Q C 1.397 177.381 176.000 -0.027 0.000 0.964 399 Q CA 0.520 56.314 55.803 -0.015 0.000 0.855 399 Q CB -0.067 28.653 28.738 -0.030 0.000 0.918 399 Q HN 0.186 nan 8.270 nan 0.000 0.444 400 L N 2.237 123.426 121.223 -0.056 0.000 2.777 400 L HA 0.069 4.409 4.340 -0.001 0.000 0.244 400 L C -0.563 176.282 176.870 -0.043 0.000 1.235 400 L CA -0.072 54.725 54.840 -0.070 0.000 1.062 400 L CB -0.877 41.104 42.059 -0.130 0.000 1.340 400 L HN 0.040 nan 8.230 nan 0.000 0.439 401 N N 1.586 120.290 118.700 0.006 0.000 1.714 401 N HA -0.190 4.550 4.740 -0.001 0.000 0.351 401 N C -0.559 174.994 175.510 0.071 0.000 1.210 401 N CA 1.410 54.499 53.050 0.065 0.000 0.786 401 N CB 0.229 38.749 38.487 0.056 0.000 0.995 401 N HN 0.333 nan 8.380 nan 0.000 0.514 402 K N 0.000 120.512 120.400 0.187 0.000 2.780 402 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 402 K CA 0.000 56.479 56.287 0.320 0.000 0.838 402 K CB 0.000 32.655 32.500 0.259 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543