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 1qwz_1_A DATA FIRST_RESID 10 DATA SEQUENCE GHHHHHHHHH HSSGHISGDA MEDKQERANY EKLQQKFQML MSKHQAHVRP DATA SEQUENCE QFESLEKINK DIVGWIKLSG TSLNYPVLQG KTNHDYLNLD FEREHRRKGS DATA SEQUENCE IFMDFRNELK NLNHNTILYG HHVGDNTMFD VLEDYLKQSF YEKHKIIEFD DATA SEQUENCE NKYGKYQLQV FSAYKTTTKD NYIRTDFEND QDYQQFLDET KRKSVINSDV DATA SEQUENCE NVTVKDRIMT LSTCEDAYSE TTKRIVVVAK IIKVS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 10 G C 0.000 174.727 174.900 -0.288 0.000 0.946 10 G CA 0.000 44.973 45.100 -0.211 0.000 0.502 11 H N 1.168 119.881 119.070 -0.596 0.000 2.541 11 H HA 0.587 5.146 4.556 0.006 0.000 0.246 11 H C -1.007 173.979 175.328 -0.570 0.000 1.341 11 H CA -0.640 55.154 56.048 -0.424 0.000 1.469 11 H CB -0.119 29.488 29.762 -0.257 0.000 1.472 11 H HN 0.354 nan 8.280 nan 0.000 0.503 12 H N 2.467 121.514 119.070 -0.037 0.000 2.489 12 H HA 0.128 4.687 4.556 0.005 0.000 0.343 12 H C 0.316 175.599 175.328 -0.075 0.000 1.086 12 H CA -0.505 55.482 56.048 -0.102 0.000 1.198 12 H CB 1.273 31.002 29.762 -0.055 0.000 1.490 12 H HN 0.838 nan 8.280 nan 0.000 0.504 13 H N 0.723 119.778 119.070 -0.024 0.000 2.525 13 H HA 0.080 4.640 4.556 0.005 0.000 0.275 13 H C 0.111 175.111 175.328 -0.547 0.000 0.984 13 H CA 0.295 56.153 56.048 -0.318 0.000 1.264 13 H CB 0.739 30.224 29.762 -0.462 0.000 1.432 13 H HN 0.468 nan 8.280 nan 0.000 0.549 14 H N -1.808 117.354 119.070 0.154 0.000 2.834 14 H HA 0.074 4.634 4.556 0.005 0.000 0.369 14 H C 0.530 175.887 175.328 0.049 0.000 1.174 14 H CA -0.565 55.531 56.048 0.080 0.000 1.165 14 H CB 1.145 30.854 29.762 -0.090 0.000 1.820 14 H HN 0.189 nan 8.280 nan 0.000 0.558 15 H N -0.057 119.063 119.070 0.083 0.000 2.290 15 H HA -0.069 4.490 4.556 0.006 0.000 0.298 15 H C -0.140 175.007 175.328 -0.302 0.000 1.087 15 H CA 1.122 57.103 56.048 -0.112 0.000 1.291 15 H CB 0.480 30.186 29.762 -0.093 0.000 1.369 15 H HN 0.383 nan 8.280 nan 0.000 0.492 16 H N -0.683 118.398 119.070 0.019 0.000 2.670 16 H HA 0.133 4.692 4.556 0.006 0.000 0.361 16 H C -0.242 174.910 175.328 -0.293 0.000 1.169 16 H CA -0.595 55.371 56.048 -0.136 0.000 1.198 16 H CB 1.180 30.871 29.762 -0.119 0.000 1.700 16 H HN 0.500 nan 8.280 nan 0.000 0.542 17 H N 0.943 119.947 119.070 -0.110 0.000 2.683 17 H HA 0.149 4.708 4.556 0.005 0.000 0.339 17 H C -0.913 174.338 175.328 -0.129 0.000 1.081 17 H CA -0.133 55.782 56.048 -0.221 0.000 1.432 17 H CB 0.496 30.131 29.762 -0.211 0.000 1.462 17 H HN 0.488 nan 8.280 nan 0.000 0.557 18 H N 3.554 122.586 119.070 -0.062 0.000 2.587 18 H HA 0.227 4.786 4.556 0.005 0.000 0.325 18 H C 0.286 175.532 175.328 -0.137 0.000 1.012 18 H CA -0.688 55.300 56.048 -0.099 0.000 1.213 18 H CB 0.442 30.193 29.762 -0.018 0.000 1.431 18 H HN 0.663 nan 8.280 nan 0.000 0.492 19 H N 2.180 121.356 119.070 0.177 0.000 2.732 19 H HA 0.027 4.586 4.556 0.005 0.000 0.351 19 H C 0.598 176.068 175.328 0.238 0.000 1.090 19 H CA 0.391 56.530 56.048 0.151 0.000 1.431 19 H CB 1.251 31.129 29.762 0.193 0.000 1.447 19 H HN 0.698 nan 8.280 nan 0.000 0.582 20 H N 0.251 119.496 119.070 0.292 0.000 2.639 20 H HA 0.045 4.605 4.556 0.006 0.000 0.267 20 H C 0.699 176.130 175.328 0.172 0.000 0.958 20 H CA 0.117 56.289 56.048 0.207 0.000 1.221 20 H CB 0.587 30.459 29.762 0.185 0.000 1.446 20 H HN 0.326 nan 8.280 nan 0.000 0.512 21 S N 0.963 116.856 115.700 0.322 0.000 2.475 21 S HA 0.147 4.620 4.470 0.006 0.000 0.281 21 S C 1.550 176.207 174.600 0.096 0.000 1.198 21 S CA 0.062 58.376 58.200 0.189 0.000 1.063 21 S CB 0.708 64.034 63.200 0.209 0.000 0.972 21 S HN 0.453 nan 8.310 nan 0.000 0.486 22 S N 4.421 120.143 115.700 0.037 0.000 2.392 22 S HA -0.123 4.351 4.470 0.006 0.000 0.232 22 S C 1.986 176.543 174.600 -0.073 0.000 1.041 22 S CA 1.494 59.693 58.200 -0.002 0.000 1.026 22 S CB -1.229 61.963 63.200 -0.014 0.000 0.845 22 S HN 0.928 nan 8.310 nan 0.000 0.465 23 G N 0.506 109.197 108.800 -0.181 0.000 2.498 23 G HA2 -0.120 3.843 3.960 0.006 0.000 0.219 23 G HA3 -0.120 3.843 3.960 0.006 0.000 0.219 23 G C 1.199 175.823 174.900 -0.459 0.000 1.119 23 G CA 0.794 45.686 45.100 -0.348 0.000 0.766 23 G HN 0.707 nan 8.290 nan 0.000 0.552 24 H N -0.852 118.184 119.070 -0.057 0.000 2.755 24 H HA 0.309 4.869 4.556 0.006 0.000 0.273 24 H C 0.534 175.738 175.328 -0.207 0.000 1.055 24 H CA -0.572 55.357 56.048 -0.198 0.000 1.191 24 H CB 0.786 30.366 29.762 -0.304 0.000 1.536 24 H HN 0.249 nan 8.280 nan 0.000 0.529 25 I N 1.610 122.203 120.570 0.039 0.000 2.396 25 I HA 0.069 4.243 4.170 0.006 0.000 0.289 25 I C 0.602 176.738 176.117 0.032 0.000 1.056 25 I CA 0.179 61.530 61.300 0.084 0.000 1.365 25 I CB 0.929 38.984 38.000 0.093 0.000 1.407 25 I HN 0.000 nan 8.210 nan 0.000 0.509 26 S N 4.001 119.725 115.700 0.041 0.000 2.715 26 S HA 0.937 5.411 4.470 0.006 0.000 0.307 26 S C -0.112 174.495 174.600 0.011 0.000 1.119 26 S CA 0.305 58.516 58.200 0.018 0.000 0.937 26 S CB 1.723 64.933 63.200 0.018 0.000 1.150 26 S HN 1.096 nan 8.310 nan 0.000 0.521 27 G N 1.789 110.589 108.800 -0.000 0.000 2.627 27 G HA2 -0.077 3.886 3.960 0.006 0.000 0.214 27 G HA3 -0.077 3.886 3.960 0.006 0.000 0.214 27 G C -1.319 173.574 174.900 -0.011 0.000 1.331 27 G CA -0.219 44.874 45.100 -0.011 0.000 0.891 27 G HN 0.753 nan 8.290 nan 0.000 0.539 28 D N 0.636 121.026 120.400 -0.016 0.000 2.383 28 D HA 0.554 5.198 4.640 0.006 0.000 0.248 28 D C 1.090 177.382 176.300 -0.012 0.000 1.170 28 D CA 1.148 55.140 54.000 -0.013 0.000 0.977 28 D CB 0.948 41.740 40.800 -0.014 0.000 1.120 28 D HN 1.957 nan 8.370 nan 0.000 0.481 29 A N 1.189 124.004 122.820 -0.009 0.000 2.362 29 A HA -0.218 4.105 4.320 0.006 0.000 0.290 29 A C 1.458 179.040 177.584 -0.004 0.000 1.441 29 A CA 0.445 52.478 52.037 -0.006 0.000 0.743 29 A CB -1.359 17.637 19.000 -0.008 0.000 1.125 29 A HN 0.463 nan 8.150 nan 0.000 0.378 30 M N -0.243 119.356 119.600 -0.001 0.000 2.086 30 M HA -0.139 4.344 4.480 0.006 0.000 0.261 30 M C 1.909 178.213 176.300 0.008 0.000 1.067 30 M CA 2.181 57.484 55.300 0.004 0.000 1.116 30 M CB -1.193 31.408 32.600 0.001 0.000 1.348 30 M HN 0.786 nan 8.290 nan 0.000 0.407 31 E N 0.532 120.734 120.200 0.003 0.000 2.058 31 E HA -0.219 4.134 4.350 0.006 0.000 0.194 31 E C 1.660 178.268 176.600 0.013 0.000 0.997 31 E CA 1.418 57.821 56.400 0.004 0.000 0.801 31 E CB -0.052 29.648 29.700 -0.001 0.000 0.746 31 E HN 0.430 nan 8.360 nan 0.000 0.450 32 D N 0.396 120.804 120.400 0.013 0.000 2.123 32 D HA -0.142 4.502 4.640 0.006 0.000 0.196 32 D C 1.714 178.032 176.300 0.029 0.000 0.992 32 D CA 1.141 55.155 54.000 0.024 0.000 0.833 32 D CB -0.079 40.730 40.800 0.014 0.000 0.954 32 D HN 0.085 nan 8.370 nan 0.000 0.455 33 K N -0.082 120.326 120.400 0.013 0.000 2.148 33 K HA -0.151 4.172 4.320 0.006 0.000 0.204 33 K C 2.076 178.706 176.600 0.049 0.000 1.050 33 K CA 0.779 57.072 56.287 0.009 0.000 0.942 33 K CB 0.005 32.507 32.500 0.003 0.000 0.724 33 K HN -0.006 nan 8.250 nan 0.000 0.446 34 Q N 1.568 121.395 119.800 0.045 0.000 2.079 34 Q HA -0.171 4.173 4.340 0.006 0.000 0.200 34 Q C 1.821 177.841 176.000 0.033 0.000 0.974 34 Q CA 1.652 57.481 55.803 0.044 0.000 0.840 34 Q CB 0.017 28.767 28.738 0.019 0.000 0.898 34 Q HN 0.312 nan 8.270 nan 0.000 0.430 35 E N -0.243 119.982 120.200 0.042 0.000 2.077 35 E HA -0.254 4.100 4.350 0.006 0.000 0.193 35 E C 2.086 178.798 176.600 0.186 0.000 0.989 35 E CA 1.048 57.488 56.400 0.066 0.000 0.800 35 E CB -0.146 29.620 29.700 0.111 0.000 0.746 35 E HN 0.321 nan 8.360 nan 0.000 0.452 36 R N 0.051 120.667 120.500 0.193 0.000 2.081 36 R HA -0.147 4.197 4.340 0.006 0.000 0.235 36 R C 2.243 178.666 176.300 0.204 0.000 1.131 36 R CA 1.327 57.572 56.100 0.241 0.000 0.960 36 R CB -0.312 30.042 30.300 0.090 0.000 0.856 36 R HN 0.213 nan 8.270 nan 0.000 0.436 37 A N 1.381 124.271 122.820 0.117 0.000 1.908 37 A HA -0.203 4.121 4.320 0.006 0.000 0.218 37 A C 1.776 179.264 177.584 -0.160 0.000 1.181 37 A CA 1.762 53.798 52.037 -0.001 0.000 0.627 37 A CB -0.648 18.415 19.000 0.106 0.000 0.818 37 A HN 0.429 nan 8.150 nan 0.000 0.445 38 N N -1.111 117.563 118.700 -0.044 0.000 2.166 38 N HA -0.159 4.585 4.740 0.006 0.000 0.186 38 N C 1.503 177.074 175.510 0.101 0.000 1.019 38 N CA 1.639 54.680 53.050 -0.015 0.000 0.856 38 N CB -0.602 37.816 38.487 -0.114 0.000 0.993 38 N HN 0.724 nan 8.380 nan 0.000 0.426 39 Y N 1.581 122.043 120.300 0.269 0.000 2.263 39 Y HA -0.034 4.520 4.550 0.007 0.000 0.292 39 Y C 2.287 178.311 175.900 0.207 0.000 1.130 39 Y CA 0.792 59.067 58.100 0.291 0.000 1.179 39 Y CB 0.041 38.712 38.460 0.352 0.000 0.998 39 Y HN 0.131 nan 8.280 nan 0.000 0.532 40 E N 0.418 120.797 120.200 0.299 0.000 2.077 40 E HA -0.211 4.143 4.350 0.006 0.000 0.193 40 E C 1.919 178.645 176.600 0.210 0.000 0.989 40 E CA 1.251 57.827 56.400 0.292 0.000 0.800 40 E CB -0.151 29.779 29.700 0.384 0.000 0.746 40 E HN 0.500 nan 8.360 nan 0.000 0.452 41 K N 0.553 120.971 120.400 0.029 0.000 2.026 41 K HA -0.152 4.172 4.320 0.006 0.000 0.208 41 K C 2.193 178.859 176.600 0.110 0.000 1.048 41 K CA 0.844 57.162 56.287 0.051 0.000 0.929 41 K CB -0.163 32.322 32.500 -0.025 0.000 0.713 41 K HN 0.006 nan 8.250 nan 0.000 0.439 42 L N 1.852 123.148 121.223 0.121 0.000 2.093 42 L HA -0.178 4.166 4.340 0.006 0.000 0.208 42 L C 2.104 179.075 176.870 0.168 0.000 1.085 42 L CA 1.650 56.542 54.840 0.087 0.000 0.755 42 L CB -0.293 41.690 42.059 -0.127 0.000 0.904 42 L HN 0.157 nan 8.230 nan 0.000 0.435 43 Q N -1.262 118.704 119.800 0.276 0.000 2.124 43 Q HA -0.287 4.056 4.340 0.006 0.000 0.202 43 Q C 2.181 178.218 176.000 0.063 0.000 0.977 43 Q CA 1.718 57.661 55.803 0.234 0.000 0.850 43 Q CB -0.221 28.699 28.738 0.304 0.000 0.901 43 Q HN 0.501 nan 8.270 nan 0.000 0.429 44 Q N 1.544 121.401 119.800 0.095 0.000 2.046 44 Q HA -0.178 4.165 4.340 0.006 0.000 0.200 44 Q C 1.814 177.807 176.000 -0.012 0.000 0.975 44 Q CA 1.788 57.622 55.803 0.052 0.000 0.836 44 Q CB -0.098 28.714 28.738 0.123 0.000 0.896 44 Q HN 0.222 nan 8.270 nan 0.000 0.428 45 K N -1.061 119.342 120.400 0.005 0.000 2.032 45 K HA -0.182 4.141 4.320 0.006 0.000 0.209 45 K C 1.955 178.498 176.600 -0.094 0.000 1.048 45 K CA 1.505 57.776 56.287 -0.026 0.000 0.927 45 K CB -0.454 32.049 32.500 0.006 0.000 0.712 45 K HN 0.298 nan 8.250 nan 0.000 0.441 46 F N 2.055 121.795 119.950 -0.350 0.000 2.146 46 F HA -0.143 4.387 4.527 0.005 0.000 0.298 46 F C 2.508 178.037 175.800 -0.451 0.000 1.096 46 F CA 1.748 59.410 58.000 -0.564 0.000 1.275 46 F CB -0.422 37.861 39.000 -1.194 0.000 1.008 46 F HN 0.187 nan 8.300 nan 0.000 0.480 47 Q N -0.170 119.391 119.800 -0.398 0.000 2.084 47 Q HA -0.226 4.118 4.340 0.006 0.000 0.202 47 Q C 2.235 178.032 176.000 -0.339 0.000 0.978 47 Q CA 2.073 57.644 55.803 -0.386 0.000 0.844 47 Q CB -0.141 28.474 28.738 -0.205 0.000 0.898 47 Q HN 0.462 nan 8.270 nan 0.000 0.426 48 M N -0.055 119.398 119.600 -0.245 0.000 2.175 48 M HA -0.168 4.315 4.480 0.006 0.000 0.264 48 M C 2.156 178.300 176.300 -0.261 0.000 1.063 48 M CA 1.134 56.312 55.300 -0.203 0.000 1.119 48 M CB -0.191 32.330 32.600 -0.132 0.000 1.377 48 M HN 0.294 nan 8.290 nan 0.000 0.415 49 L N -0.252 120.791 121.223 -0.301 0.000 2.046 49 L HA -0.233 4.110 4.340 0.006 0.000 0.208 49 L C 2.636 179.310 176.870 -0.327 0.000 1.077 49 L CA 1.277 55.951 54.840 -0.278 0.000 0.747 49 L CB -0.508 41.409 42.059 -0.236 0.000 0.896 49 L HN 0.376 nan 8.230 nan 0.000 0.432 50 M N -0.504 118.785 119.600 -0.519 0.000 2.086 50 M HA -0.177 4.306 4.480 0.006 0.000 0.261 50 M C 2.607 178.742 176.300 -0.274 0.000 1.067 50 M CA 2.136 57.167 55.300 -0.447 0.000 1.116 50 M CB -0.541 31.681 32.600 -0.629 0.000 1.348 50 M HN 0.399 nan 8.290 nan 0.000 0.407 51 S N 0.036 115.575 115.700 -0.268 0.000 2.423 51 S HA -0.149 4.324 4.470 0.006 0.000 0.231 51 S C 1.833 176.316 174.600 -0.194 0.000 1.014 51 S CA 1.203 59.286 58.200 -0.194 0.000 0.965 51 S CB -0.370 62.728 63.200 -0.169 0.000 0.785 51 S HN 0.456 nan 8.310 nan 0.000 0.495 52 K N 0.848 121.088 120.400 -0.268 0.000 2.044 52 K HA -0.034 4.289 4.320 0.006 0.000 0.204 52 K C 0.394 176.778 176.600 -0.361 0.000 1.049 52 K CA 0.868 56.943 56.287 -0.354 0.000 0.945 52 K CB -0.092 32.095 32.500 -0.521 0.000 0.724 52 K HN 0.441 nan 8.250 nan 0.000 0.440 53 H N 1.778 120.794 119.070 -0.090 0.000 2.553 53 H HA 0.105 4.664 4.556 0.005 0.000 0.222 53 H C 0.371 175.654 175.328 -0.074 0.000 1.779 53 H CA -0.014 56.005 56.048 -0.047 0.000 1.241 53 H CB 0.609 30.363 29.762 -0.013 0.000 1.647 53 H HN 0.351 nan 8.280 nan 0.000 0.523 54 Q N 0.565 120.349 119.800 -0.026 0.000 2.297 54 Q HA -0.056 4.288 4.340 0.006 0.000 0.208 54 Q C 1.767 177.712 176.000 -0.090 0.000 0.981 54 Q CA 1.365 57.129 55.803 -0.064 0.000 0.876 54 Q CB 0.378 29.071 28.738 -0.076 0.000 0.921 54 Q HN 0.494 nan 8.270 nan 0.000 0.446 55 A N -0.556 122.176 122.820 -0.147 0.000 2.343 55 A HA 0.111 4.434 4.320 0.006 0.000 0.223 55 A C 0.256 177.544 177.584 -0.493 0.000 1.214 55 A CA -0.070 51.769 52.037 -0.330 0.000 0.900 55 A CB 0.315 19.049 19.000 -0.444 0.000 0.942 55 A HN 0.169 nan 8.150 nan 0.000 0.507 56 H N -3.310 115.773 119.070 0.021 0.000 3.043 56 H HA 0.564 5.124 4.556 0.006 0.000 0.302 56 H C -0.048 175.290 175.328 0.015 0.000 1.506 56 H CA 0.110 56.159 56.048 0.002 0.000 1.282 56 H CB 1.544 31.286 29.762 -0.033 0.000 1.914 56 H HN 0.017 nan 8.280 nan 0.000 0.625 57 V N -0.100 119.918 119.914 0.174 0.000 3.213 57 V HA 0.038 4.162 4.120 0.006 0.000 0.260 57 V C 2.089 178.287 176.094 0.173 0.000 1.663 57 V CA 0.734 63.136 62.300 0.171 0.000 1.026 57 V CB 0.094 32.019 31.823 0.171 0.000 0.874 57 V HN 0.643 nan 8.190 nan 0.000 0.410 58 R N 1.303 121.825 120.500 0.036 0.000 2.073 58 R HA -0.074 4.269 4.340 0.006 0.000 0.234 58 R C -0.517 175.756 176.300 -0.045 0.000 1.134 58 R CA 2.479 58.557 56.100 -0.037 0.000 0.952 58 R CB -1.191 29.034 30.300 -0.124 0.000 0.850 58 R HN 0.449 nan 8.270 nan 0.000 0.433 59 P HA -0.147 nan 4.420 nan 0.000 0.216 59 P C 0.786 177.982 177.300 -0.174 0.000 1.150 59 P CA 1.485 64.393 63.100 -0.321 0.000 0.837 59 P CB -0.044 31.124 31.700 -0.887 0.000 0.786 60 Q N -1.822 117.924 119.800 -0.090 0.000 2.096 60 Q HA -0.152 4.191 4.340 0.006 0.000 0.204 60 Q C 1.779 177.688 176.000 -0.152 0.000 0.982 60 Q CA 1.429 57.200 55.803 -0.053 0.000 0.850 60 Q CB -0.554 28.137 28.738 -0.078 0.000 0.901 60 Q HN 0.288 nan 8.270 nan 0.000 0.422 61 F N 0.657 120.635 119.950 0.047 0.000 2.416 61 F HA -0.011 4.520 4.527 0.006 0.000 0.296 61 F C 1.934 177.738 175.800 0.006 0.000 1.099 61 F CA 0.647 58.672 58.000 0.042 0.000 1.427 61 F CB 0.100 39.098 39.000 -0.003 0.000 1.079 61 F HN 0.046 nan 8.300 nan 0.000 0.536 62 E N -0.623 119.634 120.200 0.095 0.000 2.150 62 E HA -0.189 4.164 4.350 0.006 0.000 0.193 62 E C 2.304 178.926 176.600 0.037 0.000 0.985 62 E CA 1.285 57.712 56.400 0.046 0.000 0.814 62 E CB -0.260 29.438 29.700 -0.003 0.000 0.752 62 E HN 0.237 nan 8.360 nan 0.000 0.466 63 S N 0.708 116.419 115.700 0.019 0.000 2.368 63 S HA -0.069 4.404 4.470 0.006 0.000 0.224 63 S C 2.008 176.622 174.600 0.024 0.000 1.029 63 S CA 0.610 58.822 58.200 0.020 0.000 0.988 63 S CB -0.080 63.130 63.200 0.017 0.000 0.838 63 S HN 0.163 nan 8.310 nan 0.000 0.462 64 L N 1.013 122.239 121.223 0.005 0.000 2.141 64 L HA -0.023 4.320 4.340 0.006 0.000 0.209 64 L C 2.542 179.455 176.870 0.072 0.000 1.094 64 L CA 1.276 56.129 54.840 0.021 0.000 0.763 64 L CB -0.546 41.492 42.059 -0.035 0.000 0.908 64 L HN 0.393 nan 8.230 nan 0.000 0.437 65 E N 0.234 120.487 120.200 0.088 0.000 2.265 65 E HA -0.211 4.142 4.350 0.006 0.000 0.196 65 E C 1.978 178.626 176.600 0.081 0.000 0.996 65 E CA 0.747 57.205 56.400 0.096 0.000 0.832 65 E CB 0.054 29.812 29.700 0.095 0.000 0.756 65 E HN 0.455 nan 8.360 nan 0.000 0.491 66 K N 0.281 120.722 120.400 0.068 0.000 2.211 66 K HA -0.086 4.238 4.320 0.006 0.000 0.203 66 K C 1.981 178.626 176.600 0.075 0.000 1.050 66 K CA 0.812 57.137 56.287 0.062 0.000 0.945 66 K CB 0.056 32.587 32.500 0.051 0.000 0.732 66 K HN 0.170 nan 8.250 nan 0.000 0.451 67 I N 0.339 120.964 120.570 0.093 0.000 2.277 67 I HA -0.138 4.036 4.170 0.006 0.000 0.243 67 I C 0.682 176.879 176.117 0.134 0.000 1.094 67 I CA 0.529 61.904 61.300 0.125 0.000 1.393 67 I CB 0.071 38.174 38.000 0.171 0.000 1.078 67 I HN 0.116 nan 8.210 nan 0.000 0.417 68 N N 0.410 119.191 118.700 0.135 0.000 2.578 68 N HA 0.066 4.809 4.740 0.006 0.000 0.282 68 N C 0.203 175.783 175.510 0.116 0.000 1.119 68 N CA -0.397 52.733 53.050 0.134 0.000 0.948 68 N CB 1.322 39.913 38.487 0.173 0.000 1.546 68 N HN 0.099 nan 8.380 nan 0.000 0.525 69 K N 1.045 121.508 120.400 0.105 0.000 2.360 69 K HA -0.037 4.287 4.320 0.006 0.000 0.201 69 K C -0.131 176.531 176.600 0.103 0.000 1.046 69 K CA 1.026 57.373 56.287 0.100 0.000 0.945 69 K CB 0.232 32.785 32.500 0.089 0.000 0.750 69 K HN 0.262 nan 8.250 nan 0.000 0.464 70 D N 1.201 121.662 120.400 0.102 0.000 2.363 70 D HA 0.068 4.711 4.640 0.006 0.000 0.226 70 D C 0.342 176.644 176.300 0.002 0.000 1.020 70 D CA 0.414 54.454 54.000 0.066 0.000 0.892 70 D CB 0.016 40.870 40.800 0.091 0.000 0.900 70 D HN 0.299 nan 8.370 nan 0.000 0.531 71 I N 1.864 122.466 120.570 0.052 0.000 2.406 71 I HA -0.045 4.129 4.170 0.006 0.000 0.293 71 I C 1.484 177.696 176.117 0.159 0.000 1.101 71 I CA -0.212 61.135 61.300 0.079 0.000 1.334 71 I CB 1.118 39.187 38.000 0.115 0.000 1.421 71 I HN -0.185 nan 8.210 nan 0.000 0.513 72 V N 2.805 122.795 119.914 0.127 0.000 3.578 72 V HA 0.619 4.742 4.120 0.006 0.000 0.290 72 V C 0.644 176.740 176.094 0.004 0.000 1.376 72 V CA 0.430 62.790 62.300 0.101 0.000 1.083 72 V CB -0.064 31.820 31.823 0.102 0.000 0.911 72 V HN 0.777 nan 8.190 nan 0.000 0.433 73 G N -1.732 107.149 108.800 0.135 0.000 2.488 73 G HA2 0.440 4.403 3.960 0.006 0.000 0.301 73 G HA3 0.440 4.403 3.960 0.006 0.000 0.301 73 G C -2.640 172.441 174.900 0.302 0.000 1.339 73 G CA -0.390 44.729 45.100 0.031 0.000 0.803 73 G HN 0.243 nan 8.290 nan 0.000 0.482 74 W N 0.290 121.574 121.300 -0.027 0.000 3.274 74 W HA 0.707 5.370 4.660 0.004 0.000 0.327 74 W C -2.018 174.542 176.519 0.068 0.000 1.172 74 W CA -0.902 56.394 57.345 -0.081 0.000 1.217 74 W CB 1.860 31.023 29.460 -0.496 0.000 1.376 74 W HN 0.584 nan 8.180 nan 0.000 0.507 75 I N 5.877 126.456 120.570 0.015 0.000 2.498 75 I HA 0.481 4.655 4.170 0.006 0.000 0.290 75 I C -1.230 175.059 176.117 0.285 0.000 1.032 75 I CA -0.470 61.008 61.300 0.297 0.000 1.073 75 I CB 1.792 39.981 38.000 0.315 0.000 1.251 75 I HN 0.408 nan 8.210 nan 0.000 0.426 76 K N 6.989 127.614 120.400 0.374 0.000 2.550 76 K HA 0.482 4.805 4.320 0.006 0.000 0.252 76 K C -2.310 174.448 176.600 0.263 0.000 0.943 76 K CA -0.722 55.763 56.287 0.330 0.000 0.806 76 K CB 2.041 34.799 32.500 0.430 0.000 1.289 76 K HN 0.518 nan 8.250 nan 0.000 0.435 77 L N 3.152 124.507 121.223 0.221 0.000 2.342 77 L HA 0.443 4.787 4.340 0.006 0.000 0.276 77 L C -0.964 176.012 176.870 0.177 0.000 0.997 77 L CA 0.059 55.025 54.840 0.211 0.000 0.838 77 L CB 1.749 43.948 42.059 0.233 0.000 1.224 77 L HN 0.603 nan 8.230 nan 0.000 0.416 78 S N 3.354 119.147 115.700 0.154 0.000 2.558 78 S HA 0.431 4.904 4.470 0.006 0.000 0.288 78 S C 1.160 175.844 174.600 0.141 0.000 1.318 78 S CA 0.479 58.749 58.200 0.116 0.000 1.056 78 S CB 0.532 63.774 63.200 0.070 0.000 0.853 78 S HN 1.363 nan 8.310 nan 0.000 0.505 79 G N 1.457 110.326 108.800 0.114 0.000 2.148 79 G HA2 -0.243 3.721 3.960 0.006 0.000 0.254 79 G HA3 -0.243 3.721 3.960 0.006 0.000 0.254 79 G C 0.197 175.188 174.900 0.152 0.000 0.981 79 G CA 0.519 45.700 45.100 0.134 0.000 0.670 79 G HN 1.244 nan 8.290 nan 0.000 0.528 80 T N -3.952 110.682 114.554 0.134 0.000 2.778 80 T HA 0.708 5.061 4.350 0.006 0.000 0.293 80 T C 1.331 176.099 174.700 0.114 0.000 1.144 80 T CA 0.776 62.950 62.100 0.122 0.000 1.010 80 T CB 1.202 70.138 68.868 0.114 0.000 1.325 80 T HN 1.070 nan 8.240 nan 0.000 0.515 81 S N -0.148 115.621 115.700 0.116 0.000 2.562 81 S HA 0.118 4.592 4.470 0.006 0.000 0.221 81 S C 0.776 175.384 174.600 0.013 0.000 0.975 81 S CA -0.298 57.960 58.200 0.097 0.000 0.918 81 S CB -0.681 62.611 63.200 0.154 0.000 0.772 81 S HN 0.653 nan 8.310 nan 0.000 0.531 82 L N 3.512 124.794 121.223 0.098 0.000 2.536 82 L HA 0.480 4.824 4.340 0.006 0.000 0.282 82 L C -0.371 176.474 176.870 -0.042 0.000 1.147 82 L CA 0.272 55.188 54.840 0.128 0.000 0.936 82 L CB -0.494 41.713 42.059 0.248 0.000 1.279 82 L HN 0.256 nan 8.230 nan 0.000 0.461 83 N N 4.369 122.784 118.700 -0.476 0.000 2.946 83 N HA 0.235 4.978 4.740 0.006 0.000 0.213 83 N C -1.952 173.199 175.510 -0.599 0.000 1.440 83 N CA -0.326 52.607 53.050 -0.196 0.000 0.745 83 N CB 0.061 38.533 38.487 -0.025 0.000 1.471 83 N HN 0.400 nan 8.380 nan 0.000 0.569 84 Y N 0.412 120.419 120.300 -0.489 0.000 2.581 84 Y HA 0.632 5.185 4.550 0.005 0.000 0.345 84 Y C -2.170 172.654 175.900 -1.793 0.000 1.036 84 Y CA -1.879 55.640 58.100 -0.969 0.000 1.042 84 Y CB 2.125 40.265 38.460 -0.533 0.000 1.289 84 Y HN 0.145 nan 8.280 nan 0.000 0.471 85 P HA 0.161 nan 4.420 nan 0.000 0.274 85 P C -0.944 176.128 177.300 -0.380 0.000 1.231 85 P CA -0.179 62.338 63.100 -0.972 0.000 0.790 85 P CB 1.780 33.155 31.700 -0.541 0.000 0.951 86 V N 3.661 123.480 119.914 -0.158 0.000 2.370 86 V HA 0.233 4.356 4.120 0.006 0.000 0.283 86 V C 0.520 176.608 176.094 -0.011 0.000 1.023 86 V CA -0.657 61.628 62.300 -0.025 0.000 0.857 86 V CB 1.167 33.065 31.823 0.126 0.000 0.985 86 V HN 0.405 nan 8.190 nan 0.000 0.443 87 L N 4.361 125.548 121.223 -0.060 0.000 2.360 87 L HA 0.644 4.987 4.340 0.006 0.000 0.271 87 L C -0.133 176.712 176.870 -0.042 0.000 1.057 87 L CA -0.093 54.610 54.840 -0.229 0.000 0.803 87 L CB 1.506 43.108 42.059 -0.762 0.000 1.207 87 L HN 0.755 nan 8.230 nan 0.000 0.445 88 Q N 0.115 119.888 119.800 -0.044 0.000 2.271 88 Q HA 0.605 4.948 4.340 0.006 0.000 0.268 88 Q C -0.917 175.208 176.000 0.208 0.000 1.021 88 Q CA -0.431 55.462 55.803 0.150 0.000 0.802 88 Q CB 2.503 31.335 28.738 0.157 0.000 1.282 88 Q HN 0.864 nan 8.270 nan 0.000 0.431 89 G N 1.675 110.643 108.800 0.279 0.000 3.119 89 G HA2 0.298 4.261 3.960 0.006 0.000 0.206 89 G HA3 0.298 4.261 3.960 0.006 0.000 0.206 89 G C -0.169 174.814 174.900 0.138 0.000 1.313 89 G CA -0.467 44.768 45.100 0.226 0.000 1.010 89 G HN 0.621 nan 8.290 nan 0.000 0.578 90 K N -0.765 119.640 120.400 0.007 0.000 2.400 90 K HA 0.147 4.471 4.320 0.006 0.000 0.194 90 K C 0.828 177.251 176.600 -0.296 0.000 1.033 90 K CA 0.828 57.079 56.287 -0.060 0.000 1.021 90 K CB 0.348 32.789 32.500 -0.098 0.000 0.808 90 K HN 0.566 nan 8.250 nan 0.000 0.505 91 T N -2.767 111.602 114.554 -0.308 0.000 2.838 91 T HA 0.270 4.623 4.350 0.006 0.000 0.292 91 T C 0.074 174.692 174.700 -0.137 0.000 1.113 91 T CA -0.937 60.883 62.100 -0.468 0.000 1.008 91 T CB 1.236 69.717 68.868 -0.645 0.000 1.259 91 T HN -0.237 nan 8.240 nan 0.000 0.520 92 N N 0.668 119.380 118.700 0.021 0.000 2.313 92 N HA 0.097 4.841 4.740 0.006 0.000 0.207 92 N C 0.782 176.244 175.510 -0.079 0.000 1.141 92 N CA 0.078 53.219 53.050 0.153 0.000 0.830 92 N CB -0.390 38.241 38.487 0.240 0.000 1.008 92 N HN 0.807 nan 8.380 nan 0.000 0.481 93 H N -3.397 115.534 119.070 -0.232 0.000 3.398 93 H HA 0.271 4.830 4.556 0.006 0.000 0.260 93 H C 0.050 175.181 175.328 -0.328 0.000 1.189 93 H CA -0.255 55.623 56.048 -0.284 0.000 1.145 93 H CB 0.314 29.987 29.762 -0.148 0.000 1.599 93 H HN -0.177 nan 8.280 nan 0.000 0.615 94 D N 1.628 121.667 120.400 -0.601 0.000 2.116 94 D HA -0.166 4.477 4.640 0.006 0.000 0.193 94 D C 0.479 176.419 176.300 -0.600 0.000 0.998 94 D CA 1.612 55.294 54.000 -0.531 0.000 0.836 94 D CB -0.193 40.360 40.800 -0.411 0.000 0.951 94 D HN 0.470 nan 8.370 nan 0.000 0.449 95 Y N -0.311 119.710 120.300 -0.464 0.000 2.658 95 Y HA 0.217 4.770 4.550 0.004 0.000 0.276 95 Y C 1.300 176.982 175.900 -0.363 0.000 1.167 95 Y CA -0.480 57.412 58.100 -0.347 0.000 1.230 95 Y CB 0.284 38.616 38.460 -0.213 0.000 1.144 95 Y HN -0.101 nan 8.280 nan 0.000 0.529 96 L N 0.716 121.753 121.223 -0.309 0.000 2.056 96 L HA -0.120 4.223 4.340 0.006 0.000 0.207 96 L C 0.411 177.388 176.870 0.178 0.000 1.078 96 L CA 2.204 57.052 54.840 0.013 0.000 0.749 96 L CB -0.195 41.893 42.059 0.048 0.000 0.901 96 L HN 0.176 nan 8.230 nan 0.000 0.433 97 N N -1.185 117.554 118.700 0.064 0.000 2.433 97 N HA 0.369 5.112 4.740 0.006 0.000 0.270 97 N C -1.224 174.302 175.510 0.028 0.000 1.354 97 N CA -0.091 52.994 53.050 0.059 0.000 0.889 97 N CB 0.675 39.217 38.487 0.092 0.000 1.285 97 N HN 0.118 nan 8.380 nan 0.000 0.503 98 L N 0.658 121.870 121.223 -0.018 0.000 2.408 98 L HA 0.440 4.784 4.340 0.006 0.000 0.268 98 L C -0.691 176.233 176.870 0.090 0.000 0.986 98 L CA -1.122 53.668 54.840 -0.083 0.000 0.820 98 L CB 1.828 43.706 42.059 -0.303 0.000 1.303 98 L HN 0.158 nan 8.230 nan 0.000 0.411 99 D N 0.703 121.113 120.400 0.015 0.000 2.506 99 D HA 0.079 4.723 4.640 0.006 0.000 0.272 99 D C 0.911 177.264 176.300 0.089 0.000 1.214 99 D CA -0.436 53.589 54.000 0.042 0.000 1.067 99 D CB 0.332 41.027 40.800 -0.176 0.000 1.117 99 D HN 0.439 nan 8.370 nan 0.000 0.578 100 F N -1.593 118.389 119.950 0.053 0.000 2.546 100 F HA 0.145 4.675 4.527 0.005 0.000 0.298 100 F C 1.306 177.131 175.800 0.043 0.000 1.120 100 F CA 0.533 58.549 58.000 0.028 0.000 1.456 100 F CB -0.616 38.379 39.000 -0.009 0.000 1.088 100 F HN 0.258 nan 8.300 nan 0.000 0.572 101 E N 0.369 120.256 120.200 -0.522 0.000 2.479 101 E HA 0.123 4.476 4.350 0.006 0.000 0.193 101 E C 0.181 176.689 176.600 -0.154 0.000 1.049 101 E CA -0.174 56.025 56.400 -0.336 0.000 0.870 101 E CB -0.027 29.362 29.700 -0.519 0.000 0.944 101 E HN 0.355 nan 8.360 nan 0.000 0.492 102 R N 1.074 121.523 120.500 -0.084 0.000 3.532 102 R HA -0.119 4.225 4.340 0.006 0.000 0.284 102 R C -0.715 175.449 176.300 -0.227 0.000 1.140 102 R CA 0.516 56.550 56.100 -0.110 0.000 0.768 102 R CB -1.182 29.076 30.300 -0.071 0.000 1.252 102 R HN 0.092 nan 8.270 nan 0.000 0.454 103 E N 0.635 120.694 120.200 -0.235 0.000 2.191 103 E HA 0.217 4.571 4.350 0.006 0.000 0.274 103 E C -0.124 176.342 176.600 -0.225 0.000 0.948 103 E CA -0.696 55.569 56.400 -0.226 0.000 0.802 103 E CB 0.772 30.361 29.700 -0.185 0.000 1.137 103 E HN 0.126 nan 8.360 nan 0.000 0.397 104 H N 2.877 121.897 119.070 -0.083 0.000 2.975 104 H HA 0.175 4.735 4.556 0.006 0.000 0.303 104 H C 0.088 175.376 175.328 -0.067 0.000 1.023 104 H CA 0.533 56.538 56.048 -0.071 0.000 1.473 104 H CB 0.408 30.133 29.762 -0.061 0.000 1.498 104 H HN 0.040 nan 8.280 nan 0.000 0.549 105 R N 2.496 123.026 120.500 0.051 0.000 2.548 105 R HA 0.116 4.460 4.340 0.006 0.000 0.280 105 R C 1.195 177.475 176.300 -0.033 0.000 1.061 105 R CA -0.707 55.393 56.100 0.000 0.000 0.915 105 R CB 2.018 32.306 30.300 -0.018 0.000 1.210 105 R HN 0.660 nan 8.270 nan 0.000 0.442 106 R N 1.959 122.426 120.500 -0.055 0.000 2.096 106 R HA -0.120 4.223 4.340 0.006 0.000 0.240 106 R C 0.732 176.825 176.300 -0.346 0.000 1.139 106 R CA 1.812 57.849 56.100 -0.105 0.000 0.952 106 R CB 0.214 30.475 30.300 -0.065 0.000 0.854 106 R HN 0.406 nan 8.270 nan 0.000 0.436 107 K N -0.255 119.929 120.400 -0.360 0.000 2.432 107 K HA 0.040 4.363 4.320 0.006 0.000 0.196 107 K C 1.151 177.468 176.600 -0.472 0.000 1.038 107 K CA 0.405 56.313 56.287 -0.630 0.000 0.986 107 K CB 0.059 32.407 32.500 -0.253 0.000 0.782 107 K HN 0.479 nan 8.250 nan 0.000 0.485 108 G N 1.111 109.798 108.800 -0.190 0.000 2.614 108 G HA2 -0.316 3.648 3.960 0.006 0.000 0.303 108 G HA3 -0.316 3.648 3.960 0.006 0.000 0.303 108 G C -0.132 174.830 174.900 0.102 0.000 1.270 108 G CA 0.274 45.383 45.100 0.015 0.000 0.988 108 G HN 0.339 nan 8.290 nan 0.000 0.551 109 S N -0.761 115.061 115.700 0.203 0.000 2.709 109 S HA 0.713 5.186 4.470 0.006 0.000 0.302 109 S C -0.260 174.411 174.600 0.120 0.000 1.127 109 S CA -0.735 57.560 58.200 0.159 0.000 0.905 109 S CB 1.710 65.031 63.200 0.202 0.000 1.151 109 S HN 0.674 nan 8.310 nan 0.000 0.510 110 I N 3.033 123.543 120.570 -0.101 0.000 2.371 110 I HA 0.393 4.567 4.170 0.006 0.000 0.290 110 I C -0.618 175.497 176.117 -0.003 0.000 1.028 110 I CA -0.328 60.792 61.300 -0.300 0.000 1.345 110 I CB -0.399 37.352 38.000 -0.415 0.000 1.407 110 I HN 0.610 nan 8.210 nan 0.000 0.501 111 F N 5.214 125.130 119.950 -0.056 0.000 2.588 111 F HA 0.694 5.225 4.527 0.006 0.000 0.314 111 F C -0.475 175.401 175.800 0.127 0.000 1.069 111 F CA -1.275 56.753 58.000 0.048 0.000 0.931 111 F CB 1.605 40.684 39.000 0.131 0.000 1.260 111 F HN 0.332 nan 8.300 nan 0.000 0.465 112 M N 2.787 122.562 119.600 0.291 0.000 2.314 112 M HA 0.228 4.711 4.480 0.006 0.000 0.342 112 M C -0.194 176.318 176.300 0.353 0.000 1.171 112 M CA -0.460 54.946 55.300 0.176 0.000 1.098 112 M CB 1.010 33.680 32.600 0.117 0.000 1.559 112 M HN 0.882 nan 8.290 nan 0.000 0.459 113 D N 3.432 123.990 120.400 0.264 0.000 2.525 113 D HA -0.105 4.539 4.640 0.006 0.000 0.235 113 D C 0.736 177.139 176.300 0.172 0.000 1.137 113 D CA 0.289 54.494 54.000 0.341 0.000 0.868 113 D CB 0.505 41.385 40.800 0.134 0.000 1.180 113 D HN 0.610 nan 8.370 nan 0.000 0.465 114 F N 3.707 123.774 119.950 0.196 0.000 2.333 114 F HA -0.051 4.480 4.527 0.006 0.000 0.300 114 F C 1.960 177.806 175.800 0.077 0.000 1.083 114 F CA 0.594 58.665 58.000 0.118 0.000 1.395 114 F CB -0.286 38.761 39.000 0.080 0.000 1.056 114 F HN 0.244 nan 8.300 nan 0.000 0.529 115 R N 0.578 120.590 120.500 -0.813 0.000 2.193 115 R HA 0.025 4.369 4.340 0.006 0.000 0.213 115 R C 0.247 176.409 176.300 -0.231 0.000 1.055 115 R CA 0.313 56.069 56.100 -0.573 0.000 0.995 115 R CB -0.492 29.399 30.300 -0.682 0.000 0.893 115 R HN 0.262 nan 8.270 nan 0.000 0.459 116 N N 1.912 120.513 118.700 -0.165 0.000 2.508 116 N HA 0.015 4.759 4.740 0.006 0.000 0.264 116 N C -0.367 175.115 175.510 -0.047 0.000 1.216 116 N CA 0.464 53.453 53.050 -0.102 0.000 0.943 116 N CB 0.810 39.240 38.487 -0.094 0.000 1.113 116 N HN 0.143 nan 8.380 nan 0.000 0.447 117 E N 0.977 121.143 120.200 -0.057 0.000 2.250 117 E HA 0.291 4.645 4.350 0.006 0.000 0.269 117 E C 0.642 177.219 176.600 -0.038 0.000 1.018 117 E CA -0.519 55.853 56.400 -0.047 0.000 0.873 117 E CB 1.510 31.168 29.700 -0.071 0.000 1.134 117 E HN 0.389 nan 8.360 nan 0.000 0.403 118 L N 1.112 122.312 121.223 -0.040 0.000 2.433 118 L HA 0.128 4.472 4.340 0.006 0.000 0.200 118 L C 2.312 179.106 176.870 -0.127 0.000 1.059 118 L CA 0.118 54.968 54.840 0.017 0.000 0.835 118 L CB -0.216 41.953 42.059 0.184 0.000 1.076 118 L HN 0.450 nan 8.230 nan 0.000 0.481 119 K N 1.189 121.259 120.400 -0.551 0.000 1.991 119 K HA -0.108 4.216 4.320 0.006 0.000 0.212 119 K C -0.020 176.415 176.600 -0.274 0.000 1.049 119 K CA 1.503 57.275 56.287 -0.858 0.000 0.932 119 K CB 0.091 32.019 32.500 -0.953 0.000 0.717 119 K HN 0.230 nan 8.250 nan 0.000 0.441 120 N N 0.785 119.371 118.700 -0.190 0.000 2.564 120 N HA 0.233 4.976 4.740 0.006 0.000 0.248 120 N C -1.377 174.083 175.510 -0.084 0.000 0.986 120 N CA -0.329 52.667 53.050 -0.091 0.000 0.921 120 N CB 1.329 39.768 38.487 -0.081 0.000 1.136 120 N HN 0.019 nan 8.380 nan 0.000 0.509 121 L N 1.491 122.673 121.223 -0.070 0.000 2.514 121 L HA 0.041 4.385 4.340 0.006 0.000 0.280 121 L C 0.918 177.724 176.870 -0.106 0.000 1.223 121 L CA 0.021 54.804 54.840 -0.095 0.000 0.864 121 L CB 0.160 42.145 42.059 -0.124 0.000 1.118 121 L HN 0.530 nan 8.230 nan 0.000 0.494 122 N N 0.659 119.297 118.700 -0.104 0.000 2.327 122 N HA 0.035 4.778 4.740 0.006 0.000 0.257 122 N C 0.898 176.346 175.510 -0.104 0.000 1.281 122 N CA -0.391 52.609 53.050 -0.083 0.000 0.942 122 N CB 0.270 38.706 38.487 -0.084 0.000 1.199 122 N HN 0.484 nan 8.380 nan 0.000 0.532 123 H N -0.422 118.555 119.070 -0.155 0.000 2.352 123 H HA -0.043 4.517 4.556 0.006 0.000 0.299 123 H C 0.255 175.528 175.328 -0.092 0.000 1.097 123 H CA 1.355 57.293 56.048 -0.183 0.000 1.311 123 H CB -0.006 29.525 29.762 -0.385 0.000 1.377 123 H HN 0.423 nan 8.280 nan 0.000 0.504 124 N N 0.016 118.716 118.700 0.000 0.000 2.491 124 N HA 0.128 4.871 4.740 0.006 0.000 0.274 124 N C -1.543 173.896 175.510 -0.118 0.000 1.023 124 N CA -0.303 52.735 53.050 -0.021 0.000 0.902 124 N CB 1.220 39.687 38.487 -0.033 0.000 1.267 124 N HN -0.081 nan 8.380 nan 0.000 0.503 125 T N 4.235 118.706 114.554 -0.139 0.000 2.767 125 T HA 0.501 4.854 4.350 0.006 0.000 0.288 125 T C 0.308 174.861 174.700 -0.245 0.000 0.963 125 T CA -0.268 61.711 62.100 -0.202 0.000 1.019 125 T CB 0.240 68.953 68.868 -0.258 0.000 0.923 125 T HN 0.351 nan 8.240 nan 0.000 0.468 126 I N 4.051 124.457 120.570 -0.273 0.000 2.378 126 I HA 0.463 4.636 4.170 0.006 0.000 0.291 126 I C -0.433 175.368 176.117 -0.528 0.000 0.992 126 I CA -0.794 60.257 61.300 -0.416 0.000 1.154 126 I CB 1.321 39.042 38.000 -0.465 0.000 1.315 126 I HN 0.307 nan 8.210 nan 0.000 0.448 127 L N 6.336 127.227 121.223 -0.552 0.000 2.346 127 L HA 0.579 4.922 4.340 0.006 0.000 0.274 127 L C -1.201 175.344 176.870 -0.542 0.000 1.007 127 L CA -0.835 53.752 54.840 -0.422 0.000 0.818 127 L CB 1.700 43.702 42.059 -0.094 0.000 1.284 127 L HN 0.454 nan 8.230 nan 0.000 0.424 128 Y N 0.149 120.171 120.300 -0.464 0.000 2.524 128 Y HA 0.838 5.391 4.550 0.005 0.000 0.344 128 Y C 0.561 175.962 175.900 -0.831 0.000 1.012 128 Y CA -0.841 56.911 58.100 -0.580 0.000 1.068 128 Y CB 2.504 40.343 38.460 -1.036 0.000 1.249 128 Y HN 0.593 nan 8.280 nan 0.000 0.468 129 G N -0.050 108.533 108.800 -0.362 0.000 2.632 129 G HA2 0.379 4.342 3.960 0.006 0.000 0.292 129 G HA3 0.379 4.342 3.960 0.006 0.000 0.292 129 G C -2.184 172.686 174.900 -0.051 0.000 1.465 129 G CA -0.926 43.860 45.100 -0.524 0.000 0.824 129 G HN 0.600 nan 8.290 nan 0.000 0.509 130 H N -0.067 118.966 119.070 -0.062 0.000 2.679 130 H HA 0.446 5.005 4.556 0.006 0.000 0.369 130 H C 0.076 175.501 175.328 0.161 0.000 1.178 130 H CA 0.602 56.688 56.048 0.064 0.000 1.419 130 H CB 0.834 30.616 29.762 0.033 0.000 1.458 130 H HN 0.545 nan 8.280 nan 0.000 0.605 131 H N 2.936 122.093 119.070 0.144 0.000 2.488 131 H HA 0.245 4.805 4.556 0.005 0.000 0.237 131 H C -0.030 175.355 175.328 0.094 0.000 1.395 131 H CA -0.404 55.709 56.048 0.109 0.000 1.491 131 H CB 0.246 30.054 29.762 0.077 0.000 1.567 131 H HN 0.500 nan 8.280 nan 0.000 0.508 132 V N 0.780 120.739 119.914 0.075 0.000 3.608 132 V HA 0.362 4.485 4.120 0.006 0.000 0.269 132 V C 1.304 177.360 176.094 -0.064 0.000 1.245 132 V CA 0.850 63.142 62.300 -0.012 0.000 1.138 132 V CB 0.211 32.066 31.823 0.054 0.000 0.841 132 V HN 0.768 nan 8.190 nan 0.000 0.451 133 G N 2.159 110.942 108.800 -0.029 0.000 2.171 133 G HA2 -0.224 3.739 3.960 0.006 0.000 0.238 133 G HA3 -0.224 3.739 3.960 0.006 0.000 0.238 133 G C 0.058 174.981 174.900 0.038 0.000 1.039 133 G CA 0.424 45.524 45.100 -0.000 0.000 0.759 133 G HN 0.900 nan 8.290 nan 0.000 0.501 134 D N -0.421 120.015 120.400 0.060 0.000 2.538 134 D HA 0.127 4.771 4.640 0.006 0.000 0.231 134 D C 0.536 176.884 176.300 0.079 0.000 1.229 134 D CA -0.190 53.844 54.000 0.057 0.000 0.828 134 D CB -0.931 39.895 40.800 0.045 0.000 1.035 134 D HN 0.573 nan 8.370 nan 0.000 0.495 135 N N 0.091 118.849 118.700 0.096 0.000 2.740 135 N HA -0.192 4.551 4.740 0.006 0.000 0.248 135 N C -1.035 174.558 175.510 0.138 0.000 1.062 135 N CA 0.929 54.045 53.050 0.109 0.000 0.704 135 N CB -1.040 37.507 38.487 0.099 0.000 0.968 135 N HN 0.612 nan 8.380 nan 0.000 0.547 136 T N -3.531 111.108 114.554 0.142 0.000 2.864 136 T HA 0.642 4.995 4.350 0.006 0.000 0.299 136 T C 0.945 175.705 174.700 0.099 0.000 1.166 136 T CA -0.166 62.030 62.100 0.160 0.000 1.007 136 T CB 1.785 70.703 68.868 0.084 0.000 1.219 136 T HN 0.072 nan 8.240 nan 0.000 0.506 137 M N -0.384 119.180 119.600 -0.060 0.000 7.319 137 M HA -0.205 4.278 4.480 0.006 0.000 0.305 137 M C 0.501 176.915 176.300 0.190 0.000 0.480 137 M CA 1.550 56.669 55.300 -0.301 0.000 1.311 137 M CB -2.385 30.025 32.600 -0.316 0.000 0.421 137 M HN 0.766 nan 8.290 nan 0.000 0.673 138 F N 1.889 121.835 119.950 -0.006 0.000 2.660 138 F HA 0.164 4.695 4.527 0.006 0.000 0.297 138 F C 1.630 177.409 175.800 -0.034 0.000 1.132 138 F CA -0.328 57.668 58.000 -0.007 0.000 1.372 138 F CB -1.022 37.950 39.000 -0.047 0.000 1.003 138 F HN 0.329 nan 8.300 nan 0.000 0.524 139 D N -0.295 120.237 120.400 0.218 0.000 2.218 139 D HA -0.142 4.501 4.640 0.006 0.000 0.204 139 D C 2.569 178.852 176.300 -0.029 0.000 0.976 139 D CA 0.820 54.918 54.000 0.164 0.000 0.853 139 D CB -0.005 40.925 40.800 0.217 0.000 0.939 139 D HN 0.199 nan 8.370 nan 0.000 0.481 140 V N 0.964 120.884 119.914 0.010 0.000 2.594 140 V HA -0.194 3.930 4.120 0.006 0.000 0.253 140 V C 2.287 178.281 176.094 -0.166 0.000 1.069 140 V CA 0.986 63.230 62.300 -0.094 0.000 1.082 140 V CB -0.306 31.539 31.823 0.038 0.000 0.680 140 V HN 0.201 nan 8.190 nan 0.000 0.469 141 L N -0.098 121.036 121.223 -0.149 0.000 2.127 141 L HA -0.220 4.124 4.340 0.006 0.000 0.211 141 L C 2.539 179.298 176.870 -0.186 0.000 1.089 141 L CA 2.242 56.991 54.840 -0.152 0.000 0.757 141 L CB -0.701 41.148 42.059 -0.350 0.000 0.899 141 L HN 0.489 nan 8.230 nan 0.000 0.434 142 E N 0.382 120.397 120.200 -0.307 0.000 2.153 142 E HA -0.238 4.116 4.350 0.006 0.000 0.194 142 E C 1.478 177.924 176.600 -0.257 0.000 0.988 142 E CA 1.234 57.480 56.400 -0.256 0.000 0.811 142 E CB 0.152 29.727 29.700 -0.210 0.000 0.746 142 E HN 0.441 nan 8.360 nan 0.000 0.466 143 D N -0.285 119.835 120.400 -0.466 0.000 2.218 143 D HA -0.159 4.484 4.640 0.006 0.000 0.204 143 D C 1.163 177.058 176.300 -0.676 0.000 0.976 143 D CA 0.852 54.343 54.000 -0.847 0.000 0.853 143 D CB -0.276 39.442 40.800 -1.804 0.000 0.939 143 D HN 0.387 nan 8.370 nan 0.000 0.481 144 Y N 0.442 120.559 120.300 -0.305 0.000 2.616 144 Y HA 0.026 4.579 4.550 0.005 0.000 0.296 144 Y C 2.052 177.963 175.900 0.018 0.000 1.154 144 Y CA 0.138 58.272 58.100 0.057 0.000 1.325 144 Y CB -0.032 38.451 38.460 0.039 0.000 1.007 144 Y HN -0.047 nan 8.280 nan 0.000 0.542 145 L N -0.345 120.914 121.223 0.060 0.000 2.552 145 L HA -0.053 4.290 4.340 0.006 0.000 0.227 145 L C 0.045 176.951 176.870 0.059 0.000 1.146 145 L CA 0.632 55.494 54.840 0.038 0.000 0.858 145 L CB -0.138 41.916 42.059 -0.007 0.000 0.969 145 L HN -0.058 nan 8.230 nan 0.000 0.451 146 K N -0.380 120.072 120.400 0.088 0.000 2.213 146 K HA 0.176 4.499 4.320 0.006 0.000 0.270 146 K C 0.525 177.251 176.600 0.210 0.000 1.002 146 K CA -0.316 56.041 56.287 0.117 0.000 0.868 146 K CB 1.599 34.155 32.500 0.093 0.000 1.093 146 K HN -0.267 nan 8.250 nan 0.000 0.454 147 Q N 1.404 121.309 119.800 0.175 0.000 2.096 147 Q HA -0.162 4.182 4.340 0.006 0.000 0.204 147 Q C 1.074 177.227 176.000 0.256 0.000 0.982 147 Q CA 2.051 57.990 55.803 0.227 0.000 0.850 147 Q CB -0.052 28.777 28.738 0.152 0.000 0.901 147 Q HN 0.712 nan 8.270 nan 0.000 0.422 148 S N -0.301 115.511 115.700 0.186 0.000 2.359 148 S HA -0.159 4.315 4.470 0.006 0.000 0.224 148 S C 1.515 176.217 174.600 0.170 0.000 1.035 148 S CA 1.316 59.604 58.200 0.146 0.000 1.018 148 S CB -0.588 62.684 63.200 0.121 0.000 0.876 148 S HN 0.546 nan 8.310 nan 0.000 0.448 149 F N 1.252 121.254 119.950 0.087 0.000 2.113 149 F HA -0.116 4.415 4.527 0.005 0.000 0.297 149 F C 2.190 178.073 175.800 0.139 0.000 1.103 149 F CA 1.356 59.413 58.000 0.095 0.000 1.248 149 F CB -0.623 38.348 39.000 -0.049 0.000 0.999 149 F HN 0.245 nan 8.300 nan 0.000 0.475 150 Y N 1.624 122.063 120.300 0.232 0.000 2.081 150 Y HA -0.264 4.290 4.550 0.006 0.000 0.280 150 Y C 2.329 178.284 175.900 0.092 0.000 1.163 150 Y CA 2.218 60.463 58.100 0.243 0.000 1.135 150 Y CB -0.815 37.830 38.460 0.309 0.000 0.970 150 Y HN 0.082 nan 8.280 nan 0.000 0.498 151 E N 0.728 120.800 120.200 -0.214 0.000 2.171 151 E HA -0.215 4.138 4.350 0.006 0.000 0.197 151 E C 1.736 178.122 176.600 -0.356 0.000 0.997 151 E CA 1.806 58.008 56.400 -0.329 0.000 0.810 151 E CB -0.269 29.383 29.700 -0.080 0.000 0.738 151 E HN 0.618 nan 8.360 nan 0.000 0.467 152 K N -0.219 119.957 120.400 -0.373 0.000 2.374 152 K HA 0.061 4.385 4.320 0.006 0.000 0.196 152 K C 0.398 176.439 176.600 -0.930 0.000 1.023 152 K CA 0.170 56.122 56.287 -0.558 0.000 1.103 152 K CB 0.462 32.633 32.500 -0.547 0.000 0.848 152 K HN 0.150 nan 8.250 nan 0.000 0.528 153 H N -0.209 118.581 119.070 -0.466 0.000 2.924 153 H HA 0.180 4.739 4.556 0.006 0.000 0.229 153 H C 0.107 175.382 175.328 -0.087 0.000 1.345 153 H CA -0.164 55.667 56.048 -0.362 0.000 1.044 153 H CB 0.579 29.881 29.762 -0.766 0.000 2.221 153 H HN 0.011 nan 8.280 nan 0.000 0.574 154 K N 0.365 120.681 120.400 -0.140 0.000 2.283 154 K HA 0.063 4.387 4.320 0.006 0.000 0.202 154 K C 0.526 177.167 176.600 0.069 0.000 1.048 154 K CA 0.830 57.057 56.287 -0.101 0.000 0.948 154 K CB 0.768 33.117 32.500 -0.252 0.000 0.742 154 K HN 0.129 nan 8.250 nan 0.000 0.458 155 I N 1.683 122.294 120.570 0.068 0.000 2.406 155 I HA 0.314 4.488 4.170 0.006 0.000 0.290 155 I C -0.314 175.892 176.117 0.148 0.000 0.999 155 I CA -0.860 60.502 61.300 0.102 0.000 1.124 155 I CB 1.484 39.525 38.000 0.068 0.000 1.289 155 I HN -0.046 nan 8.210 nan 0.000 0.441 156 I N 5.048 125.720 120.570 0.169 0.000 2.530 156 I HA 0.308 4.481 4.170 0.006 0.000 0.297 156 I C 0.253 176.508 176.117 0.229 0.000 1.011 156 I CA -0.741 60.681 61.300 0.203 0.000 1.107 156 I CB 1.993 40.104 38.000 0.186 0.000 1.285 156 I HN 0.468 nan 8.210 nan 0.000 0.436 157 E N 4.927 125.282 120.200 0.260 0.000 2.283 157 E HA 0.360 4.713 4.350 0.006 0.000 0.278 157 E C -1.356 175.493 176.600 0.414 0.000 1.027 157 E CA -0.278 56.303 56.400 0.302 0.000 0.843 157 E CB 1.655 31.520 29.700 0.275 0.000 1.062 157 E HN 0.316 nan 8.360 nan 0.000 0.401 158 F N 3.311 123.423 119.950 0.270 0.000 2.617 158 F HA 0.301 4.831 4.527 0.006 0.000 0.325 158 F C -1.428 174.583 175.800 0.352 0.000 1.179 158 F CA -0.695 57.468 58.000 0.271 0.000 0.965 158 F CB 1.232 40.328 39.000 0.161 0.000 1.232 158 F HN 0.304 nan 8.300 nan 0.000 0.461 159 D N 4.030 124.228 120.400 -0.336 0.000 2.419 159 D HA 0.413 5.057 4.640 0.006 0.000 0.234 159 D C -1.239 174.661 176.300 -0.667 0.000 1.014 159 D CA -0.357 53.542 54.000 -0.168 0.000 0.919 159 D CB 2.230 43.250 40.800 0.366 0.000 1.366 159 D HN 0.668 nan 8.370 nan 0.000 0.490 160 N N -1.765 116.521 118.700 -0.691 0.000 3.039 160 N HA 0.138 4.881 4.740 0.006 0.000 0.257 160 N C 0.142 175.018 175.510 -1.058 0.000 1.497 160 N CA -0.830 51.512 53.050 -1.180 0.000 0.861 160 N CB 1.634 39.835 38.487 -0.478 0.000 1.479 160 N HN 0.132 nan 8.380 nan 0.000 0.547 161 K N -1.276 118.539 120.400 -0.975 0.000 2.280 161 K HA -0.041 4.282 4.320 0.006 0.000 0.202 161 K C 0.006 176.263 176.600 -0.572 0.000 1.047 161 K CA 1.389 57.299 56.287 -0.628 0.000 0.942 161 K CB -0.203 31.892 32.500 -0.674 0.000 0.739 161 K HN 0.593 nan 8.250 nan 0.000 0.457 162 Y N -1.024 119.239 120.300 -0.062 0.000 2.458 162 Y HA 0.335 4.889 4.550 0.006 0.000 0.256 162 Y C 0.729 176.669 175.900 0.067 0.000 1.159 162 Y CA -0.152 57.965 58.100 0.028 0.000 1.261 162 Y CB 1.456 39.949 38.460 0.054 0.000 1.119 162 Y HN 0.066 nan 8.280 nan 0.000 0.524 163 G N 0.029 108.920 108.800 0.152 0.000 2.325 163 G HA2 0.317 4.280 3.960 0.006 0.000 0.297 163 G HA3 0.317 4.280 3.960 0.006 0.000 0.297 163 G C -1.830 173.061 174.900 -0.015 0.000 1.448 163 G CA -1.293 43.818 45.100 0.018 0.000 0.838 163 G HN -0.086 nan 8.290 nan 0.000 0.579 164 K N 0.409 120.678 120.400 -0.218 0.000 2.274 164 K HA 0.634 4.958 4.320 0.006 0.000 0.262 164 K C -1.403 175.070 176.600 -0.212 0.000 0.961 164 K CA -0.516 55.735 56.287 -0.059 0.000 0.833 164 K CB 1.789 34.283 32.500 -0.010 0.000 1.102 164 K HN 0.468 nan 8.250 nan 0.000 0.436 165 Y N 0.316 120.707 120.300 0.152 0.000 2.633 165 Y HA 0.351 4.905 4.550 0.005 0.000 0.339 165 Y C -0.101 175.923 175.900 0.206 0.000 1.045 165 Y CA -1.032 57.186 58.100 0.196 0.000 1.098 165 Y CB 1.886 40.523 38.460 0.294 0.000 1.296 165 Y HN 0.358 nan 8.280 nan 0.000 0.494 166 Q N 1.317 121.327 119.800 0.350 0.000 2.375 166 Q HA 0.635 4.979 4.340 0.006 0.000 0.271 166 Q C -1.632 174.506 176.000 0.231 0.000 1.074 166 Q CA -0.858 55.096 55.803 0.251 0.000 0.808 166 Q CB 2.807 31.645 28.738 0.166 0.000 1.327 166 Q HN 0.517 nan 8.270 nan 0.000 0.441 167 L N 2.152 123.488 121.223 0.188 0.000 2.280 167 L HA 0.391 4.734 4.340 0.006 0.000 0.287 167 L C -0.262 176.681 176.870 0.120 0.000 1.023 167 L CA -0.478 54.437 54.840 0.126 0.000 0.819 167 L CB 1.352 43.450 42.059 0.065 0.000 1.212 167 L HN 0.512 nan 8.230 nan 0.000 0.420 168 Q N 3.338 123.222 119.800 0.141 0.000 2.441 168 Q HA 0.285 4.629 4.340 0.006 0.000 0.234 168 Q C -0.735 175.394 176.000 0.215 0.000 1.078 168 Q CA -0.604 55.297 55.803 0.164 0.000 0.907 168 Q CB 1.073 29.907 28.738 0.159 0.000 1.269 168 Q HN 0.502 nan 8.270 nan 0.000 0.502 169 V N 5.925 125.936 119.914 0.163 0.000 2.617 169 V HA -0.096 4.028 4.120 0.006 0.000 0.304 169 V C 0.525 176.779 176.094 0.267 0.000 1.040 169 V CA 0.946 63.300 62.300 0.090 0.000 1.149 169 V CB -0.344 31.513 31.823 0.056 0.000 0.914 169 V HN 0.841 nan 8.190 nan 0.000 0.487 170 F N 1.647 121.594 119.950 -0.004 0.000 2.915 170 F HA 0.617 5.147 4.527 0.006 0.000 0.347 170 F C 0.232 175.948 175.800 -0.139 0.000 1.104 170 F CA -0.179 57.793 58.000 -0.047 0.000 1.126 170 F CB 0.290 39.282 39.000 -0.013 0.000 1.145 170 F HN 0.395 nan 8.300 nan 0.000 0.541 171 S N 0.800 116.190 115.700 -0.517 0.000 2.535 171 S HA 0.832 5.306 4.470 0.006 0.000 0.272 171 S C -1.602 172.793 174.600 -0.342 0.000 1.149 171 S CA 0.097 58.085 58.200 -0.354 0.000 0.888 171 S CB 1.343 64.351 63.200 -0.320 0.000 1.110 171 S HN 0.902 nan 8.310 nan 0.000 0.463 172 A N 3.127 125.839 122.820 -0.181 0.000 2.437 172 A HA 0.846 5.170 4.320 0.006 0.000 0.293 172 A C -1.460 176.099 177.584 -0.043 0.000 1.038 172 A CA -0.615 51.294 52.037 -0.213 0.000 0.708 172 A CB 0.739 19.663 19.000 -0.127 0.000 1.251 172 A HN 1.634 nan 8.150 nan 0.000 0.409 173 Y N -0.506 119.713 120.300 -0.135 0.000 2.689 173 Y HA 0.753 5.306 4.550 0.006 0.000 0.333 173 Y C -1.015 174.838 175.900 -0.078 0.000 1.208 173 Y CA -1.379 56.663 58.100 -0.097 0.000 1.055 173 Y CB 0.966 39.365 38.460 -0.101 0.000 1.304 173 Y HN 0.506 nan 8.280 nan 0.000 0.455 174 K N 1.011 121.517 120.400 0.177 0.000 2.207 174 K HA 0.708 5.031 4.320 0.006 0.000 0.255 174 K C -0.801 175.911 176.600 0.188 0.000 0.941 174 K CA -0.847 55.499 56.287 0.098 0.000 0.825 174 K CB 2.311 34.845 32.500 0.057 0.000 1.119 174 K HN 0.868 nan 8.250 nan 0.000 0.430 175 T N -0.195 114.443 114.554 0.141 0.000 2.626 175 T HA 0.380 4.734 4.350 0.006 0.000 0.279 175 T C -0.542 174.209 174.700 0.084 0.000 0.983 175 T CA -0.457 61.726 62.100 0.138 0.000 1.059 175 T CB 1.264 70.254 68.868 0.204 0.000 1.396 175 T HN 0.733 nan 8.240 nan 0.000 0.519 176 T N -0.933 113.666 114.554 0.075 0.000 2.849 176 T HA 0.406 4.760 4.350 0.006 0.000 0.276 176 T C 1.285 176.018 174.700 0.056 0.000 0.971 176 T CA 0.321 62.455 62.100 0.057 0.000 0.949 176 T CB 0.617 69.513 68.868 0.048 0.000 1.093 176 T HN 0.757 nan 8.240 nan 0.000 0.545 177 T N -2.089 112.490 114.554 0.042 0.000 3.107 177 T HA 0.191 4.544 4.350 0.006 0.000 0.249 177 T C 1.261 175.981 174.700 0.032 0.000 1.096 177 T CA -0.429 61.691 62.100 0.034 0.000 1.012 177 T CB -0.091 68.787 68.868 0.016 0.000 0.977 177 T HN 0.490 nan 8.240 nan 0.000 0.527 178 K N 1.408 121.831 120.400 0.040 0.000 2.243 178 K HA 0.079 4.403 4.320 0.006 0.000 0.201 178 K C 0.772 177.411 176.600 0.064 0.000 1.051 178 K CA 0.284 56.595 56.287 0.041 0.000 0.970 178 K CB -0.310 32.213 32.500 0.038 0.000 0.755 178 K HN 0.312 nan 8.250 nan 0.000 0.465 179 D N 2.698 123.146 120.400 0.080 0.000 2.662 179 D HA -0.007 4.636 4.640 0.006 0.000 0.228 179 D C 0.119 176.492 176.300 0.121 0.000 1.090 179 D CA 0.136 54.201 54.000 0.108 0.000 1.118 179 D CB -0.250 40.621 40.800 0.118 0.000 1.129 179 D HN 0.019 nan 8.370 nan 0.000 0.472 180 N N 0.832 119.607 118.700 0.125 0.000 2.280 180 N HA -0.099 4.644 4.740 0.006 0.000 0.192 180 N C -0.399 175.227 175.510 0.194 0.000 1.109 180 N CA -0.019 53.111 53.050 0.133 0.000 0.855 180 N CB 0.544 39.087 38.487 0.093 0.000 0.974 180 N HN 0.380 nan 8.380 nan 0.000 0.482 181 Y N 1.458 121.805 120.300 0.078 0.000 2.402 181 Y HA 0.469 5.023 4.550 0.006 0.000 0.332 181 Y C -0.744 175.199 175.900 0.071 0.000 0.960 181 Y CA -0.822 57.317 58.100 0.066 0.000 1.228 181 Y CB 0.192 38.677 38.460 0.043 0.000 1.120 181 Y HN -0.162 nan 8.280 nan 0.000 0.491 182 I N 6.725 127.005 120.570 -0.483 0.000 2.404 182 I HA 0.454 4.627 4.170 0.006 0.000 0.293 182 I C -0.153 175.528 176.117 -0.726 0.000 0.992 182 I CA -0.981 60.076 61.300 -0.405 0.000 1.149 182 I CB 1.508 39.435 38.000 -0.121 0.000 1.315 182 I HN 0.468 nan 8.210 nan 0.000 0.446 183 R N 2.674 122.752 120.500 -0.703 0.000 2.438 183 R HA 0.171 4.514 4.340 0.006 0.000 0.287 183 R C 1.116 176.973 176.300 -0.738 0.000 1.077 183 R CA 0.027 55.633 56.100 -0.822 0.000 1.034 183 R CB 0.869 30.527 30.300 -1.069 0.000 0.993 183 R HN 0.761 nan 8.270 nan 0.000 0.459 184 T N -2.305 111.889 114.554 -0.601 0.000 3.040 184 T HA 0.106 4.459 4.350 0.006 0.000 0.252 184 T C 0.312 174.753 174.700 -0.432 0.000 1.064 184 T CA 0.281 62.128 62.100 -0.421 0.000 1.110 184 T CB 0.431 69.118 68.868 -0.302 0.000 0.921 184 T HN 0.427 nan 8.240 nan 0.000 0.480 185 D N -0.174 119.849 120.400 -0.629 0.000 2.583 185 D HA 0.521 5.165 4.640 0.006 0.000 0.248 185 D C -1.602 174.163 176.300 -0.891 0.000 1.209 185 D CA -0.519 53.131 54.000 -0.584 0.000 0.848 185 D CB 2.081 42.702 40.800 -0.298 0.000 1.431 185 D HN 0.144 nan 8.370 nan 0.000 0.436 186 F N 0.440 120.086 119.950 -0.508 0.000 2.579 186 F HA 0.270 4.801 4.527 0.006 0.000 0.324 186 F C 1.862 177.530 175.800 -0.221 0.000 1.058 186 F CA -0.745 57.068 58.000 -0.312 0.000 0.944 186 F CB 1.203 40.042 39.000 -0.268 0.000 1.245 186 F HN 0.259 nan 8.300 nan 0.000 0.477 187 E N 0.660 120.893 120.200 0.055 0.000 2.118 187 E HA -0.166 4.187 4.350 0.006 0.000 0.195 187 E C -0.270 176.347 176.600 0.030 0.000 0.992 187 E CA 1.585 58.000 56.400 0.024 0.000 0.804 187 E CB -0.142 29.583 29.700 0.042 0.000 0.741 187 E HN 0.692 nan 8.360 nan 0.000 0.458 188 N N -1.710 117.028 118.700 0.063 0.000 3.020 188 N HA 0.047 4.791 4.740 0.006 0.000 0.248 188 N C -0.647 174.904 175.510 0.068 0.000 1.480 188 N CA -0.558 52.522 53.050 0.049 0.000 0.874 188 N CB 0.482 38.995 38.487 0.044 0.000 1.433 188 N HN -0.372 nan 8.380 nan 0.000 0.530 189 D N -0.500 119.939 120.400 0.066 0.000 2.178 189 D HA -0.115 4.528 4.640 0.006 0.000 0.201 189 D C 1.223 177.550 176.300 0.046 0.000 0.980 189 D CA 1.556 55.606 54.000 0.083 0.000 0.842 189 D CB -0.070 40.770 40.800 0.066 0.000 0.948 189 D HN 0.513 nan 8.370 nan 0.000 0.472 190 Q N 0.469 120.290 119.800 0.035 0.000 2.084 190 Q HA -0.111 4.232 4.340 0.006 0.000 0.202 190 Q C 1.628 177.643 176.000 0.026 0.000 0.978 190 Q CA 1.182 56.997 55.803 0.021 0.000 0.844 190 Q CB -0.202 28.552 28.738 0.026 0.000 0.898 190 Q HN 0.249 nan 8.270 nan 0.000 0.426 191 D N -1.237 119.200 120.400 0.061 0.000 2.144 191 D HA -0.135 4.508 4.640 0.006 0.000 0.200 191 D C 1.525 177.803 176.300 -0.038 0.000 0.978 191 D CA 0.749 54.809 54.000 0.101 0.000 0.833 191 D CB -0.216 40.717 40.800 0.223 0.000 0.961 191 D HN 0.214 nan 8.370 nan 0.000 0.470 192 Y N 1.530 121.595 120.300 -0.392 0.000 2.200 192 Y HA -0.165 4.389 4.550 0.006 0.000 0.290 192 Y C 2.294 177.981 175.900 -0.356 0.000 1.137 192 Y CA 1.313 58.916 58.100 -0.830 0.000 1.163 192 Y CB -0.560 37.551 38.460 -0.581 0.000 0.988 192 Y HN -0.119 nan 8.280 nan 0.000 0.518 193 Q N 0.510 120.196 119.800 -0.190 0.000 2.084 193 Q HA -0.206 4.137 4.340 0.006 0.000 0.202 193 Q C 2.185 178.105 176.000 -0.133 0.000 0.978 193 Q CA 2.135 57.812 55.803 -0.210 0.000 0.844 193 Q CB -0.322 28.343 28.738 -0.122 0.000 0.898 193 Q HN 0.624 nan 8.270 nan 0.000 0.426 194 Q N -1.274 118.493 119.800 -0.056 0.000 2.124 194 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 194 Q C 1.819 177.830 176.000 0.017 0.000 0.977 194 Q CA 1.362 57.160 55.803 -0.009 0.000 0.850 194 Q CB -0.236 28.527 28.738 0.042 0.000 0.901 194 Q HN 0.432 nan 8.270 nan 0.000 0.429 195 F N 1.120 121.001 119.950 -0.116 0.000 2.102 195 F HA -0.184 4.346 4.527 0.006 0.000 0.298 195 F C 1.776 177.546 175.800 -0.050 0.000 1.105 195 F CA 1.196 59.169 58.000 -0.045 0.000 1.239 195 F CB -0.070 38.883 39.000 -0.077 0.000 0.991 195 F HN -0.042 nan 8.300 nan 0.000 0.474 196 L N -0.200 121.000 121.223 -0.038 0.000 2.017 196 L HA -0.233 4.111 4.340 0.006 0.000 0.208 196 L C 2.197 178.991 176.870 -0.128 0.000 1.073 196 L CA 1.506 56.279 54.840 -0.112 0.000 0.745 196 L CB -0.912 40.976 42.059 -0.285 0.000 0.894 196 L HN 0.076 nan 8.230 nan 0.000 0.432 197 D N -0.181 120.138 120.400 -0.134 0.000 2.117 197 D HA -0.215 4.429 4.640 0.006 0.000 0.197 197 D C 2.098 178.325 176.300 -0.122 0.000 0.987 197 D CA 1.185 55.117 54.000 -0.113 0.000 0.829 197 D CB -0.018 40.725 40.800 -0.094 0.000 0.961 197 D HN 0.222 nan 8.370 nan 0.000 0.460 198 E N 0.040 120.147 120.200 -0.155 0.000 2.110 198 E HA -0.105 4.248 4.350 0.006 0.000 0.193 198 E C 1.901 178.336 176.600 -0.274 0.000 0.988 198 E CA 1.264 57.545 56.400 -0.198 0.000 0.804 198 E CB -0.252 29.330 29.700 -0.196 0.000 0.745 198 E HN 0.101 nan 8.360 nan 0.000 0.458 199 T N 0.505 114.874 114.554 -0.307 0.000 2.746 199 T HA -0.121 4.233 4.350 0.006 0.000 0.267 199 T C 1.614 176.262 174.700 -0.086 0.000 1.039 199 T CA 1.614 63.568 62.100 -0.243 0.000 1.142 199 T CB -0.138 68.627 68.868 -0.171 0.000 0.866 199 T HN 0.187 nan 8.240 nan 0.000 0.444 200 K N 0.625 121.021 120.400 -0.007 0.000 2.103 200 K HA 0.046 4.370 4.320 0.006 0.000 0.204 200 K C 2.551 179.117 176.600 -0.056 0.000 1.052 200 K CA 0.494 56.797 56.287 0.027 0.000 0.945 200 K CB -0.090 32.424 32.500 0.024 0.000 0.722 200 K HN 0.018 nan 8.250 nan 0.000 0.443 201 R N 2.282 122.721 120.500 -0.102 0.000 2.091 201 R HA -0.130 4.213 4.340 0.006 0.000 0.238 201 R C 1.465 177.675 176.300 -0.151 0.000 1.136 201 R CA 1.726 57.758 56.100 -0.114 0.000 0.959 201 R CB -0.021 30.207 30.300 -0.121 0.000 0.856 201 R HN 0.141 nan 8.270 nan 0.000 0.437 202 K N 0.318 120.568 120.400 -0.251 0.000 2.296 202 K HA 0.015 4.339 4.320 0.006 0.000 0.200 202 K C 0.938 177.419 176.600 -0.199 0.000 1.048 202 K CA 0.198 56.270 56.287 -0.358 0.000 0.966 202 K CB -0.040 31.952 32.500 -0.847 0.000 0.754 202 K HN -0.019 nan 8.250 nan 0.000 0.466 203 S N 1.064 116.712 115.700 -0.088 0.000 2.546 203 S HA -0.008 4.465 4.470 0.006 0.000 0.290 203 S C 1.088 175.682 174.600 -0.011 0.000 1.290 203 S CA -0.484 57.723 58.200 0.011 0.000 1.069 203 S CB 0.780 63.966 63.200 -0.023 0.000 0.846 203 S HN 0.190 nan 8.310 nan 0.000 0.495 204 V N 4.415 124.336 119.914 0.012 0.000 3.649 204 V HA 0.351 4.475 4.120 0.006 0.000 0.275 204 V C 0.495 176.580 176.094 -0.015 0.000 1.281 204 V CA 0.375 62.676 62.300 0.003 0.000 1.143 204 V CB -1.280 30.556 31.823 0.023 0.000 0.892 204 V HN 0.733 nan 8.190 nan 0.000 0.441 205 I N -1.859 118.676 120.570 -0.058 0.000 2.646 205 I HA 0.642 4.815 4.170 0.006 0.000 0.299 205 I C -0.907 175.124 176.117 -0.143 0.000 1.036 205 I CA -0.910 60.330 61.300 -0.102 0.000 1.074 205 I CB 1.908 39.790 38.000 -0.197 0.000 1.258 205 I HN -0.125 nan 8.210 nan 0.000 0.430 206 N N 3.210 121.854 118.700 -0.092 0.000 2.455 206 N HA 0.347 5.090 4.740 0.006 0.000 0.280 206 N C -0.937 174.540 175.510 -0.056 0.000 1.055 206 N CA -0.181 52.839 53.050 -0.051 0.000 0.961 206 N CB 1.915 40.410 38.487 0.012 0.000 1.121 206 N HN 0.733 nan 8.380 nan 0.000 0.476 207 S N 0.051 115.738 115.700 -0.021 0.000 2.568 207 S HA 0.229 4.703 4.470 0.006 0.000 0.293 207 S C -0.254 174.410 174.600 0.106 0.000 1.089 207 S CA -0.657 57.596 58.200 0.088 0.000 0.945 207 S CB 1.422 64.665 63.200 0.072 0.000 1.077 207 S HN 0.536 nan 8.310 nan 0.000 0.485 208 D N 2.310 122.795 120.400 0.141 0.000 2.463 208 D HA 0.248 4.891 4.640 0.006 0.000 0.224 208 D C -0.419 175.915 176.300 0.057 0.000 1.174 208 D CA -0.034 54.012 54.000 0.077 0.000 0.829 208 D CB 0.308 41.150 40.800 0.071 0.000 0.993 208 D HN 0.289 nan 8.370 nan 0.000 0.497 209 V N 1.784 121.743 119.914 0.076 0.000 2.488 209 V HA 0.179 4.303 4.120 0.006 0.000 0.277 209 V C 0.385 176.429 176.094 -0.083 0.000 1.046 209 V CA -0.625 61.694 62.300 0.031 0.000 0.986 209 V CB 1.044 32.930 31.823 0.106 0.000 0.989 209 V HN 0.212 nan 8.190 nan 0.000 0.475 210 N N 4.179 122.827 118.700 -0.087 0.000 2.420 210 N HA 0.351 5.094 4.740 0.006 0.000 0.249 210 N C -0.782 174.612 175.510 -0.194 0.000 1.033 210 N CA -0.118 52.854 53.050 -0.131 0.000 0.944 210 N CB 1.859 40.298 38.487 -0.080 0.000 1.113 210 N HN 0.416 nan 8.380 nan 0.000 0.502 211 V N 1.564 121.293 119.914 -0.309 0.000 2.487 211 V HA 0.466 4.589 4.120 0.006 0.000 0.298 211 V C 0.593 176.512 176.094 -0.293 0.000 1.028 211 V CA -0.765 61.318 62.300 -0.362 0.000 0.860 211 V CB 1.534 32.923 31.823 -0.724 0.000 0.991 211 V HN 0.712 nan 8.190 nan 0.000 0.427 212 T N 0.179 114.608 114.554 -0.210 0.000 2.927 212 T HA 0.481 4.835 4.350 0.006 0.000 0.286 212 T C 1.067 175.641 174.700 -0.210 0.000 1.040 212 T CA 0.006 61.992 62.100 -0.190 0.000 1.010 212 T CB 1.700 70.505 68.868 -0.106 0.000 1.177 212 T HN 0.686 nan 8.240 nan 0.000 0.546 213 V N -0.837 118.965 119.914 -0.187 0.000 3.078 213 V HA 0.062 4.185 4.120 0.006 0.000 0.265 213 V C 1.864 178.080 176.094 0.203 0.000 1.122 213 V CA 0.963 63.216 62.300 -0.078 0.000 1.141 213 V CB -1.363 30.471 31.823 0.020 0.000 0.735 213 V HN 0.862 nan 8.190 nan 0.000 0.498 214 K N 0.400 120.851 120.400 0.084 0.000 2.400 214 K HA 0.121 4.444 4.320 0.006 0.000 0.194 214 K C 0.137 176.784 176.600 0.078 0.000 1.033 214 K CA 0.243 56.582 56.287 0.086 0.000 1.021 214 K CB 0.025 32.547 32.500 0.036 0.000 0.808 214 K HN 0.537 nan 8.250 nan 0.000 0.505 215 D N 0.958 121.412 120.400 0.089 0.000 2.388 215 D HA 0.212 4.856 4.640 0.006 0.000 0.254 215 D C 0.017 176.409 176.300 0.153 0.000 1.111 215 D CA -0.170 53.878 54.000 0.080 0.000 0.993 215 D CB 0.993 41.809 40.800 0.026 0.000 1.118 215 D HN -0.118 nan 8.370 nan 0.000 0.502 216 R N 0.109 120.671 120.500 0.102 0.000 2.711 216 R HA 0.675 5.019 4.340 0.006 0.000 0.284 216 R C -0.201 176.182 176.300 0.139 0.000 0.968 216 R CA -0.769 55.386 56.100 0.090 0.000 0.924 216 R CB 1.861 32.154 30.300 -0.012 0.000 1.162 216 R HN 0.454 nan 8.270 nan 0.000 0.465 217 I N -1.531 119.143 120.570 0.173 0.000 3.002 217 I HA 0.620 4.793 4.170 0.006 0.000 0.310 217 I C -0.895 175.250 176.117 0.047 0.000 1.087 217 I CA -1.254 60.160 61.300 0.190 0.000 1.017 217 I CB 2.475 40.702 38.000 0.378 0.000 1.226 217 I HN 0.497 nan 8.210 nan 0.000 0.443 218 M N 2.667 122.257 119.600 -0.015 0.000 2.326 218 M HA 0.490 4.973 4.480 0.006 0.000 0.306 218 M C -1.431 174.771 176.300 -0.163 0.000 1.054 218 M CA -0.096 55.111 55.300 -0.156 0.000 0.922 218 M CB 2.111 34.544 32.600 -0.278 0.000 1.632 218 M HN 0.787 nan 8.290 nan 0.000 0.436 219 T N 5.792 120.232 114.554 -0.190 0.000 2.794 219 T HA 0.576 4.930 4.350 0.006 0.000 0.280 219 T C -0.656 173.855 174.700 -0.315 0.000 0.987 219 T CA -0.515 61.454 62.100 -0.219 0.000 0.993 219 T CB 0.750 69.536 68.868 -0.136 0.000 0.939 219 T HN 0.561 nan 8.240 nan 0.000 0.449 220 L N 2.842 123.844 121.223 -0.369 0.000 2.305 220 L HA 0.680 5.024 4.340 0.006 0.000 0.284 220 L C 0.191 176.817 176.870 -0.407 0.000 1.013 220 L CA -0.664 53.914 54.840 -0.437 0.000 0.819 220 L CB 1.649 43.308 42.059 -0.667 0.000 1.227 220 L HN 0.556 nan 8.230 nan 0.000 0.417 221 S N 1.419 116.989 115.700 -0.217 0.000 2.538 221 S HA 0.586 5.059 4.470 0.006 0.000 0.288 221 S C -0.147 174.542 174.600 0.149 0.000 1.108 221 S CA -0.572 57.572 58.200 -0.093 0.000 0.971 221 S CB 1.639 64.816 63.200 -0.038 0.000 1.041 221 S HN 0.678 nan 8.310 nan 0.000 0.483 222 T N 1.042 115.651 114.554 0.092 0.000 2.898 222 T HA 0.505 4.859 4.350 0.006 0.000 0.301 222 T C 0.151 174.927 174.700 0.126 0.000 1.049 222 T CA -0.566 61.635 62.100 0.169 0.000 1.095 222 T CB 0.574 69.509 68.868 0.112 0.000 0.976 222 T HN 0.716 nan 8.240 nan 0.000 0.539 223 C N 3.647 122.977 119.300 0.049 0.000 2.686 223 C HA 0.696 5.160 4.460 0.006 0.000 0.318 223 C C -0.752 174.109 174.990 -0.216 0.000 1.160 223 C CA -0.569 58.430 59.018 -0.032 0.000 1.396 223 C CB 1.104 28.845 27.740 0.002 0.000 1.924 223 C HN 1.147 nan 8.230 nan 0.000 0.471 224 E N 3.498 123.605 120.200 -0.156 0.000 2.264 224 E HA 0.504 4.857 4.350 0.006 0.000 0.260 224 E C -0.919 175.612 176.600 -0.115 0.000 0.961 224 E CA -0.465 55.824 56.400 -0.185 0.000 0.834 224 E CB 0.555 30.215 29.700 -0.067 0.000 1.230 224 E HN 0.634 nan 8.360 nan 0.000 0.412 225 D N 0.270 120.660 120.400 -0.017 0.000 2.361 225 D HA 0.288 4.931 4.640 0.006 0.000 0.239 225 D C -0.121 176.181 176.300 0.004 0.000 1.200 225 D CA 0.026 54.065 54.000 0.064 0.000 0.915 225 D CB 0.617 41.493 40.800 0.127 0.000 1.170 225 D HN 0.589 nan 8.370 nan 0.000 0.444 226 A N 1.047 123.867 122.820 -0.001 0.000 2.462 226 A HA 0.111 4.434 4.320 0.006 0.000 0.243 226 A C -0.393 177.195 177.584 0.006 0.000 1.076 226 A CA -0.113 51.871 52.037 -0.088 0.000 0.773 226 A CB -0.427 18.543 19.000 -0.050 0.000 1.010 226 A HN 0.619 nan 8.150 nan 0.000 0.493 227 Y N 0.445 120.738 120.300 -0.013 0.000 3.168 227 Y HA -0.180 4.373 4.550 0.005 0.000 0.207 227 Y C 1.096 176.994 175.900 -0.002 0.000 1.280 227 Y CA 1.104 59.198 58.100 -0.010 0.000 1.235 227 Y CB -1.980 36.471 38.460 -0.015 0.000 1.370 227 Y HN 0.817 nan 8.280 nan 0.000 0.537 228 S N -0.420 115.314 115.700 0.058 0.000 2.713 228 S HA 0.410 4.883 4.470 0.006 0.000 0.283 228 S C 1.152 175.776 174.600 0.041 0.000 1.161 228 S CA -0.619 57.611 58.200 0.050 0.000 0.999 228 S CB 1.286 64.501 63.200 0.024 0.000 1.039 228 S HN 0.314 nan 8.310 nan 0.000 0.548 229 E N 0.998 121.219 120.200 0.034 0.000 2.400 229 E HA 0.047 4.400 4.350 0.006 0.000 0.195 229 E C 0.554 177.164 176.600 0.017 0.000 1.012 229 E CA 0.275 56.691 56.400 0.027 0.000 0.875 229 E CB -0.337 29.377 29.700 0.024 0.000 0.859 229 E HN 0.847 nan 8.360 nan 0.000 0.498 230 T N 0.324 114.885 114.554 0.012 0.000 2.905 230 T HA 0.034 4.387 4.350 0.006 0.000 0.299 230 T C 1.205 175.914 174.700 0.014 0.000 1.024 230 T CA 0.643 62.748 62.100 0.009 0.000 1.151 230 T CB 0.919 69.790 68.868 0.005 0.000 0.987 230 T HN 0.078 nan 8.240 nan 0.000 0.535 231 T N -1.311 113.254 114.554 0.019 0.000 2.971 231 T HA 0.330 4.684 4.350 0.006 0.000 0.252 231 T C 0.276 174.995 174.700 0.032 0.000 1.022 231 T CA -0.368 61.746 62.100 0.023 0.000 0.980 231 T CB 0.244 69.125 68.868 0.022 0.000 1.044 231 T HN 0.463 nan 8.240 nan 0.000 0.501 232 K N 0.953 121.376 120.400 0.039 0.000 2.267 232 K HA 0.733 5.056 4.320 0.006 0.000 0.246 232 K C -0.632 176.005 176.600 0.062 0.000 0.954 232 K CA -0.634 55.684 56.287 0.051 0.000 0.824 232 K CB 1.856 34.388 32.500 0.053 0.000 1.167 232 K HN 0.130 nan 8.250 nan 0.000 0.431 233 R N 1.552 122.085 120.500 0.054 0.000 2.750 233 R HA 0.574 4.917 4.340 0.006 0.000 0.281 233 R C -0.537 175.755 176.300 -0.013 0.000 0.972 233 R CA -0.786 55.338 56.100 0.039 0.000 0.912 233 R CB 1.593 31.916 30.300 0.037 0.000 1.187 233 R HN 0.488 nan 8.270 nan 0.000 0.464 234 I N 2.352 122.880 120.570 -0.072 0.000 2.377 234 I HA 0.382 4.556 4.170 0.006 0.000 0.293 234 I C -0.493 175.446 176.117 -0.296 0.000 0.987 234 I CA -1.004 60.186 61.300 -0.183 0.000 1.185 234 I CB 1.952 39.820 38.000 -0.220 0.000 1.341 234 I HN 0.150 nan 8.210 nan 0.000 0.455 235 V N 6.845 126.460 119.914 -0.499 0.000 2.604 235 V HA 0.492 4.616 4.120 0.006 0.000 0.305 235 V C -0.299 175.368 176.094 -0.712 0.000 1.043 235 V CA -0.683 61.227 62.300 -0.651 0.000 0.888 235 V CB 2.360 33.633 31.823 -0.916 0.000 0.995 235 V HN 0.408 nan 8.190 nan 0.000 0.429 236 V N 5.031 124.597 119.914 -0.580 0.000 2.531 236 V HA 0.574 4.697 4.120 0.006 0.000 0.301 236 V C -0.495 175.278 176.094 -0.534 0.000 1.034 236 V CA -0.537 61.421 62.300 -0.571 0.000 0.865 236 V CB 2.138 33.594 31.823 -0.612 0.000 0.995 236 V HN 0.627 nan 8.190 nan 0.000 0.424 237 V N 3.457 123.018 119.914 -0.588 0.000 2.555 237 V HA 0.961 5.085 4.120 0.006 0.000 0.302 237 V C 0.191 175.818 176.094 -0.778 0.000 1.038 237 V CA -0.398 61.539 62.300 -0.606 0.000 0.887 237 V CB 1.699 33.149 31.823 -0.621 0.000 0.991 237 V HN 1.041 nan 8.190 nan 0.000 0.434 238 A N 3.477 126.075 122.820 -0.369 0.000 2.515 238 A HA 0.796 5.120 4.320 0.006 0.000 0.296 238 A C -0.761 177.000 177.584 0.294 0.000 1.094 238 A CA -0.868 51.141 52.037 -0.047 0.000 0.718 238 A CB 1.776 20.738 19.000 -0.064 0.000 1.307 238 A HN 0.775 nan 8.150 nan 0.000 0.408 239 K N 1.437 122.075 120.400 0.397 0.000 2.201 239 K HA 0.563 4.887 4.320 0.006 0.000 0.278 239 K C -1.083 175.613 176.600 0.161 0.000 1.027 239 K CA -0.320 56.123 56.287 0.259 0.000 0.909 239 K CB 0.461 33.055 32.500 0.156 0.000 1.062 239 K HN 0.600 nan 8.250 nan 0.000 0.465 240 I N 5.886 126.531 120.570 0.126 0.000 2.352 240 I HA 0.162 4.335 4.170 0.006 0.000 0.290 240 I C -0.202 176.028 176.117 0.188 0.000 1.036 240 I CA -0.669 60.710 61.300 0.132 0.000 1.336 240 I CB 0.818 38.849 38.000 0.051 0.000 1.407 240 I HN 0.436 nan 8.210 nan 0.000 0.497 241 I N 6.194 126.903 120.570 0.232 0.000 2.378 241 I HA 0.273 4.447 4.170 0.006 0.000 0.291 241 I C 0.065 176.323 176.117 0.235 0.000 0.992 241 I CA -1.030 60.387 61.300 0.194 0.000 1.154 241 I CB 1.469 39.549 38.000 0.134 0.000 1.315 241 I HN 0.462 nan 8.210 nan 0.000 0.448 242 K N 4.672 125.156 120.400 0.139 0.000 2.312 242 K HA 0.327 4.650 4.320 0.006 0.000 0.287 242 K C 0.239 176.792 176.600 -0.078 0.000 1.062 242 K CA -0.116 56.131 56.287 -0.066 0.000 0.934 242 K CB 1.115 33.574 32.500 -0.068 0.000 1.027 242 K HN 0.438 nan 8.250 nan 0.000 0.478 243 V N 2.334 122.167 119.914 -0.135 0.000 2.403 243 V HA 0.044 4.168 4.120 0.006 0.000 0.239 243 V C 0.499 176.543 176.094 -0.083 0.000 1.041 243 V CA 1.352 63.613 62.300 -0.065 0.000 1.051 243 V CB -0.034 31.774 31.823 -0.026 0.000 0.704 243 V HN 0.960 nan 8.190 nan 0.000 0.472 244 S N 0.000 115.625 115.700 -0.126 0.000 2.498 244 S HA 0.000 4.473 4.470 0.006 0.000 0.327 244 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 244 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517