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 2b25_1_B DATA FIRST_RESID 6 DATA SEQUENCE RPFQAGELIL AETXXXXXKF KKLFRLNXXX XXXXXXXXXX XXKIVGKFPG DATA SEQUENCE QILRSXXXXQ YMLRRPALED YVVLMKRGTA ITFPKDINMI LSMMDINPGD DATA SEQUENCE TVLEAGSGSG GMSLFLSKAV GSQGRVISFE VRKDHHDLAK KNYKHWRDSW DATA SEQUENCE KLSHVEEWPD NVDFIHKDIS GAXXXXXXXT FDAVALDMLN PHVTLPVFYP DATA SEQUENCE HLKHGGVCAV YVVNITQVIE LLDGIRTCEL ALSCEKISEV IVRDWLVCLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXVARPVHW QPGHTAFLVK LRKV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.014 176.300 -0.477 0.000 0.893 6 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 6 R CB 0.000 30.172 30.300 -0.213 0.000 0.687 7 P HA 0.336 nan 4.420 nan 0.000 0.278 7 P C -0.591 176.310 177.300 -0.664 0.000 1.258 7 P CA -0.451 61.866 63.100 -1.305 0.000 0.811 7 P CB 0.500 31.448 31.700 -1.252 0.000 1.063 8 F N 0.047 119.748 119.950 -0.415 0.000 2.578 8 F HA 0.111 4.638 4.527 -0.001 0.000 0.381 8 F C 1.492 177.154 175.800 -0.231 0.000 1.069 8 F CA 0.561 58.398 58.000 -0.271 0.000 1.231 8 F CB -0.558 38.323 39.000 -0.197 0.000 1.086 8 F HN 0.189 nan 8.300 nan 0.000 0.564 9 Q N 1.520 121.306 119.800 -0.023 0.000 2.204 9 Q HA 0.736 5.076 4.340 -0.001 0.000 0.254 9 Q C -0.313 175.652 176.000 -0.059 0.000 0.981 9 Q CA -1.334 54.430 55.803 -0.065 0.000 0.897 9 Q CB 1.632 30.312 28.738 -0.098 0.000 1.273 9 Q HN 0.747 nan 8.270 nan 0.000 0.464 10 A N 0.254 123.040 122.820 -0.057 0.000 2.477 10 A HA 0.467 4.787 4.320 -0.001 0.000 0.246 10 A C 1.018 178.554 177.584 -0.080 0.000 1.078 10 A CA 0.686 52.689 52.037 -0.057 0.000 0.770 10 A CB -0.653 18.323 19.000 -0.040 0.000 1.011 10 A HN 0.994 nan 8.150 nan 0.000 0.494 11 G N 1.093 109.838 108.800 -0.091 0.000 2.143 11 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.249 11 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.249 11 G C 0.027 174.839 174.900 -0.146 0.000 0.981 11 G CA 0.550 45.586 45.100 -0.107 0.000 0.665 11 G HN 1.326 nan 8.290 nan 0.000 0.528 12 E N -0.201 119.894 120.200 -0.176 0.000 2.254 12 E HA 0.712 5.062 4.350 -0.001 0.000 0.261 12 E C 0.095 176.528 176.600 -0.279 0.000 1.051 12 E CA -1.272 54.999 56.400 -0.214 0.000 0.902 12 E CB 1.220 30.800 29.700 -0.200 0.000 1.168 12 E HN 0.221 nan 8.360 nan 0.000 0.423 13 L N 1.876 122.936 121.223 -0.273 0.000 2.319 13 L HA 0.245 4.584 4.340 -0.001 0.000 0.280 13 L C -0.324 176.314 176.870 -0.387 0.000 1.099 13 L CA -0.504 54.164 54.840 -0.286 0.000 0.828 13 L CB 0.343 42.312 42.059 -0.149 0.000 1.150 13 L HN 0.453 nan 8.230 nan 0.000 0.442 14 I N 4.269 124.442 120.570 -0.662 0.000 2.603 14 I HA 0.379 4.548 4.170 -0.001 0.000 0.300 14 I C -0.319 175.521 176.117 -0.462 0.000 1.017 14 I CA -0.742 60.115 61.300 -0.738 0.000 1.098 14 I CB 1.987 39.279 38.000 -1.179 0.000 1.279 14 I HN 0.371 nan 8.210 nan 0.000 0.437 15 L N 4.778 125.883 121.223 -0.197 0.000 2.305 15 L HA 0.761 5.100 4.340 -0.001 0.000 0.284 15 L C -0.151 176.757 176.870 0.063 0.000 1.013 15 L CA -0.082 54.753 54.840 -0.007 0.000 0.819 15 L CB 1.276 43.353 42.059 0.029 0.000 1.227 15 L HN 0.743 nan 8.230 nan 0.000 0.417 16 A N 4.976 127.870 122.820 0.125 0.000 2.324 16 A HA 0.793 5.112 4.320 -0.001 0.000 0.330 16 A C -0.950 176.685 177.584 0.084 0.000 1.165 16 A CA -0.446 51.648 52.037 0.096 0.000 0.813 16 A CB 0.825 19.794 19.000 -0.053 0.000 1.197 16 A HN 0.754 nan 8.150 nan 0.000 0.484 17 E N 0.606 120.919 120.200 0.188 0.000 2.343 17 E HA 0.736 5.086 4.350 -0.001 0.000 0.278 17 E C -0.973 175.748 176.600 0.202 0.000 0.910 17 E CA -0.698 55.797 56.400 0.159 0.000 0.757 17 E CB 2.094 31.845 29.700 0.085 0.000 1.218 17 E HN 0.482 nan 8.360 nan 0.000 0.435 25 F N 2.996 122.980 119.950 0.057 0.000 2.404 25 F HA 0.706 5.233 4.527 -0.001 0.000 0.339 25 F C 0.081 175.945 175.800 0.106 0.000 1.105 25 F CA -0.982 57.063 58.000 0.074 0.000 1.087 25 F CB 1.381 40.424 39.000 0.071 0.000 1.143 25 F HN 0.463 nan 8.300 nan 0.000 0.491 26 K N 4.854 124.908 120.400 -0.576 0.000 2.324 26 K HA 0.761 5.080 4.320 -0.001 0.000 0.253 26 K C -0.911 175.177 176.600 -0.853 0.000 0.932 26 K CA -0.996 54.980 56.287 -0.519 0.000 0.799 26 K CB 1.762 34.159 32.500 -0.171 0.000 1.154 26 K HN 0.620 nan 8.250 nan 0.000 0.425 27 K N 2.060 122.143 120.400 -0.528 0.000 2.427 27 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 27 K C -1.628 174.973 176.600 0.001 0.000 0.931 27 K CA -0.820 55.291 56.287 -0.294 0.000 0.793 27 K CB 1.550 33.907 32.500 -0.239 0.000 1.211 27 K HN 0.542 nan 8.250 nan 0.000 0.426 28 L N 3.429 124.689 121.223 0.062 0.000 2.282 28 L HA 0.904 5.244 4.340 -0.001 0.000 0.288 28 L C -0.798 176.199 176.870 0.212 0.000 1.033 28 L CA -0.698 54.214 54.840 0.120 0.000 0.807 28 L CB 0.394 42.508 42.059 0.093 0.000 1.209 28 L HN 0.798 nan 8.230 nan 0.000 0.423 29 F N 2.362 122.288 119.950 -0.039 0.000 2.631 29 F HA 0.703 5.230 4.527 -0.001 0.000 0.308 29 F C -1.018 174.753 175.800 -0.048 0.000 1.097 29 F CA -1.225 56.751 58.000 -0.040 0.000 0.952 29 F CB 1.262 40.219 39.000 -0.071 0.000 1.307 29 F HN 0.362 nan 8.300 nan 0.000 0.450 30 R N 3.094 123.567 120.500 -0.045 0.000 2.234 30 R HA 0.503 4.843 4.340 -0.001 0.000 0.324 30 R C -0.926 175.325 176.300 -0.080 0.000 1.054 30 R CA -0.889 55.128 56.100 -0.139 0.000 0.912 30 R CB 1.182 31.460 30.300 -0.037 0.000 1.030 30 R HN 0.697 nan 8.270 nan 0.000 0.455 31 L N 2.670 123.759 121.223 -0.223 0.000 2.426 31 L HA 0.170 4.509 4.340 -0.001 0.000 0.271 31 L C -0.318 176.554 176.870 0.004 0.000 1.169 31 L CA 0.379 55.177 54.840 -0.069 0.000 0.836 31 L CB 0.456 42.408 42.059 -0.178 0.000 1.112 31 L HN 0.603 nan 8.230 nan 0.000 0.465 49 I N 1.254 121.882 120.570 0.096 0.000 3.339 49 I HA 0.159 4.328 4.170 -0.001 0.000 0.285 49 I C 1.083 177.332 176.117 0.220 0.000 1.201 49 I CA 0.259 61.658 61.300 0.165 0.000 1.434 49 I CB 0.677 38.745 38.000 0.113 0.000 1.152 49 I HN -0.009 nan 8.210 nan 0.000 0.443 50 V N 1.428 121.412 119.914 0.117 0.000 2.599 50 V HA 0.379 4.498 4.120 -0.001 0.000 0.300 50 V C 1.382 177.486 176.094 0.017 0.000 1.034 50 V CA 1.043 63.386 62.300 0.071 0.000 1.115 50 V CB -0.531 31.305 31.823 0.022 0.000 0.934 50 V HN 0.585 nan 8.190 nan 0.000 0.485 51 G N 3.023 111.775 108.800 -0.080 0.000 2.299 51 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.237 51 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.237 51 G C 0.687 175.428 174.900 -0.265 0.000 1.027 51 G CA 0.426 45.420 45.100 -0.176 0.000 0.619 51 G HN 1.216 nan 8.290 nan 0.000 0.513 52 K N -0.221 120.095 120.400 -0.140 0.000 2.180 52 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 52 K C 0.071 176.272 176.600 -0.666 0.000 1.014 52 K CA -0.130 56.095 56.287 -0.104 0.000 0.913 52 K CB 0.527 33.102 32.500 0.124 0.000 1.008 52 K HN 0.297 nan 8.250 nan 0.000 0.490 53 F N 0.427 120.082 119.950 -0.492 0.000 2.518 53 F HA 0.450 4.976 4.527 -0.001 0.000 0.338 53 F C -1.919 173.532 175.800 -0.582 0.000 1.065 53 F CA -2.591 54.995 58.000 -0.691 0.000 1.012 53 F CB 0.845 39.646 39.000 -0.331 0.000 1.297 53 F HN 0.332 nan 8.300 nan 0.000 0.489 54 P HA 0.254 nan 4.420 nan 0.000 0.271 54 P C 0.300 177.699 177.300 0.166 0.000 1.216 54 P CA 0.502 63.708 63.100 0.177 0.000 0.771 54 P CB 0.630 32.419 31.700 0.148 0.000 0.864 55 G N 1.258 110.183 108.800 0.209 0.000 2.176 55 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 55 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 55 G C 0.160 175.148 174.900 0.147 0.000 0.986 55 G CA -0.246 44.943 45.100 0.149 0.000 0.643 55 G HN 0.659 nan 8.290 nan 0.000 0.522 56 Q N 0.909 120.826 119.800 0.195 0.000 2.297 56 Q HA 0.608 4.948 4.340 -0.001 0.000 0.267 56 Q C 0.406 176.514 176.000 0.180 0.000 1.006 56 Q CA -0.120 55.792 55.803 0.182 0.000 0.896 56 Q CB 0.235 29.109 28.738 0.226 0.000 1.186 56 Q HN 0.467 nan 8.270 nan 0.000 0.392 57 I N 5.306 125.960 120.570 0.139 0.000 2.396 57 I HA 0.342 4.512 4.170 -0.001 0.000 0.292 57 I C -0.403 175.796 176.117 0.135 0.000 0.999 57 I CA -0.557 60.824 61.300 0.136 0.000 1.310 57 I CB 0.760 38.820 38.000 0.100 0.000 1.404 57 I HN 0.517 nan 8.210 nan 0.000 0.496 58 L N 5.087 126.407 121.223 0.161 0.000 2.422 58 L HA 0.563 4.903 4.340 -0.001 0.000 0.264 58 L C 0.046 177.012 176.870 0.159 0.000 0.984 58 L CA -0.982 53.950 54.840 0.152 0.000 0.819 58 L CB 2.024 44.181 42.059 0.164 0.000 1.330 58 L HN 0.608 nan 8.230 nan 0.000 0.410 59 R N -0.022 120.547 120.500 0.115 0.000 2.541 59 R HA 0.842 5.182 4.340 -0.001 0.000 0.263 59 R C -0.059 176.318 176.300 0.129 0.000 1.112 59 R CA -0.391 55.765 56.100 0.092 0.000 1.170 59 R CB 0.738 31.070 30.300 0.053 0.000 1.167 59 R HN 0.779 nan 8.270 nan 0.000 0.582 66 Y N 2.163 122.496 120.300 0.055 0.000 2.335 66 Y HA 0.618 5.167 4.550 -0.001 0.000 0.338 66 Y C -0.108 175.836 175.900 0.074 0.000 0.977 66 Y CA -0.855 57.282 58.100 0.060 0.000 1.114 66 Y CB 1.879 40.367 38.460 0.047 0.000 1.182 66 Y HN 0.500 nan 8.280 nan 0.000 0.463 67 M N 5.621 125.379 119.600 0.263 0.000 2.205 67 M HA 0.397 4.877 4.480 -0.001 0.000 0.344 67 M C -2.099 174.314 176.300 0.188 0.000 1.085 67 M CA -0.640 54.778 55.300 0.196 0.000 1.001 67 M CB 0.700 33.389 32.600 0.150 0.000 1.626 67 M HN 0.460 nan 8.290 nan 0.000 0.442 68 L N 6.221 127.562 121.223 0.197 0.000 2.325 68 L HA 0.678 5.018 4.340 -0.001 0.000 0.278 68 L C 0.141 177.163 176.870 0.255 0.000 1.023 68 L CA -0.186 54.745 54.840 0.153 0.000 0.811 68 L CB 1.628 43.748 42.059 0.103 0.000 1.249 68 L HN 0.825 nan 8.230 nan 0.000 0.431 69 R N 1.547 122.135 120.500 0.147 0.000 2.829 69 R HA 0.645 4.985 4.340 -0.001 0.000 0.267 69 R C -1.003 175.356 176.300 0.098 0.000 1.051 69 R CA -1.118 55.129 56.100 0.244 0.000 0.927 69 R CB 1.618 32.030 30.300 0.187 0.000 1.292 69 R HN 0.342 nan 8.270 nan 0.000 0.445 70 R N 0.918 121.508 120.500 0.150 0.000 2.457 70 R HA 0.385 4.724 4.340 -0.001 0.000 0.284 70 R C -2.148 174.216 176.300 0.105 0.000 1.024 70 R CA -1.832 54.306 56.100 0.062 0.000 1.025 70 R CB 0.996 31.331 30.300 0.058 0.000 1.063 70 R HN 0.443 nan 8.270 nan 0.000 0.493 71 P HA 0.028 nan 4.420 nan 0.000 0.267 71 P C -0.791 176.704 177.300 0.325 0.000 1.205 71 P CA -0.023 63.202 63.100 0.208 0.000 0.765 71 P CB 0.917 32.772 31.700 0.258 0.000 0.828 72 A N 3.333 126.316 122.820 0.271 0.000 2.346 72 A HA 0.081 4.400 4.320 -0.001 0.000 0.252 72 A C 1.445 179.127 177.584 0.163 0.000 1.089 72 A CA -0.387 51.817 52.037 0.279 0.000 0.797 72 A CB -0.251 18.872 19.000 0.205 0.000 1.047 72 A HN 0.516 nan 8.150 nan 0.000 0.494 73 L N 0.114 121.290 121.223 -0.078 0.000 2.079 73 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 73 L C 2.178 178.960 176.870 -0.146 0.000 1.081 73 L CA 2.260 56.780 54.840 -0.534 0.000 0.752 73 L CB -1.064 40.404 42.059 -0.984 0.000 0.896 73 L HN 0.872 nan 8.230 nan 0.000 0.433 74 E N -0.439 119.828 120.200 0.111 0.000 2.160 74 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 74 E C 1.855 178.558 176.600 0.172 0.000 0.991 74 E CA 1.513 58.081 56.400 0.280 0.000 0.810 74 E CB -0.191 29.664 29.700 0.258 0.000 0.742 74 E HN 0.561 nan 8.360 nan 0.000 0.466 75 D N -1.094 119.393 120.400 0.145 0.000 2.213 75 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 75 D C 1.608 177.982 176.300 0.124 0.000 0.961 75 D CA 0.563 54.641 54.000 0.130 0.000 0.853 75 D CB -0.092 40.795 40.800 0.146 0.000 0.967 75 D HN 0.219 nan 8.370 nan 0.000 0.496 76 Y N 2.417 122.700 120.300 -0.028 0.000 2.184 76 Y HA -0.181 4.368 4.550 -0.000 0.000 0.290 76 Y C 2.326 178.168 175.900 -0.096 0.000 1.129 76 Y CA 1.078 59.139 58.100 -0.064 0.000 1.144 76 Y CB -0.447 37.905 38.460 -0.179 0.000 0.995 76 Y HN -0.137 nan 8.280 nan 0.000 0.513 77 V N -0.677 119.159 119.914 -0.130 0.000 2.469 77 V HA -0.190 3.930 4.120 -0.001 0.000 0.251 77 V C 1.914 177.877 176.094 -0.219 0.000 1.064 77 V CA 1.971 64.156 62.300 -0.191 0.000 1.066 77 V CB -1.773 30.049 31.823 -0.003 0.000 0.667 77 V HN 0.350 nan 8.190 nan 0.000 0.461 78 V N -3.035 116.793 119.914 -0.143 0.000 3.623 78 V HA 0.325 4.444 4.120 -0.001 0.000 0.271 78 V C 1.778 177.799 176.094 -0.123 0.000 1.248 78 V CA 1.246 63.451 62.300 -0.158 0.000 1.156 78 V CB -0.282 31.506 31.823 -0.058 0.000 0.870 78 V HN 0.472 nan 8.190 nan 0.000 0.453 79 L N -0.292 120.849 121.223 -0.137 0.000 2.902 79 L HA 0.381 4.721 4.340 -0.001 0.000 0.254 79 L C 1.369 178.141 176.870 -0.164 0.000 1.115 79 L CA 0.067 54.844 54.840 -0.104 0.000 0.947 79 L CB 0.385 42.421 42.059 -0.037 0.000 1.369 79 L HN 0.365 nan 8.230 nan 0.000 0.538 80 M N 0.798 120.200 119.600 -0.331 0.000 2.228 80 M HA 0.230 4.709 4.480 -0.001 0.000 0.303 80 M C 0.527 176.664 176.300 -0.271 0.000 1.099 80 M CA 0.183 55.227 55.300 -0.427 0.000 1.171 80 M CB -0.185 31.871 32.600 -0.907 0.000 1.412 80 M HN -0.053 nan 8.290 nan 0.000 0.447 81 K N 2.043 122.304 120.400 -0.231 0.000 2.401 81 K HA 0.353 4.673 4.320 -0.001 0.000 0.278 81 K C -0.416 176.068 176.600 -0.193 0.000 1.018 81 K CA 0.009 56.193 56.287 -0.171 0.000 0.981 81 K CB 0.073 32.484 32.500 -0.149 0.000 0.933 81 K HN 0.837 nan 8.250 nan 0.000 0.477 82 R N 0.194 120.598 120.500 -0.159 0.000 2.744 82 R HA 0.540 4.879 4.340 -0.001 0.000 0.279 82 R C 1.013 177.224 176.300 -0.148 0.000 0.977 82 R CA -0.221 55.773 56.100 -0.176 0.000 0.906 82 R CB 2.348 32.537 30.300 -0.186 0.000 1.197 82 R HN 0.773 nan 8.270 nan 0.000 0.463 83 G N 0.111 108.789 108.800 -0.203 0.000 2.939 83 G HA2 0.021 3.981 3.960 -0.001 0.000 0.216 83 G HA3 0.021 3.981 3.960 -0.001 0.000 0.216 83 G C 0.099 174.828 174.900 -0.284 0.000 1.125 83 G CA 0.240 45.220 45.100 -0.199 0.000 0.766 83 G HN 0.571 nan 8.290 nan 0.000 0.541 84 T N -2.096 112.273 114.554 -0.309 0.000 2.930 84 T HA 0.723 5.072 4.350 -0.001 0.000 0.290 84 T C 0.202 174.804 174.700 -0.162 0.000 1.052 84 T CA -0.204 61.752 62.100 -0.241 0.000 1.017 84 T CB 2.004 70.699 68.868 -0.289 0.000 1.137 84 T HN 0.474 nan 8.240 nan 0.000 0.511 85 A N 1.649 124.406 122.820 -0.104 0.000 2.586 85 A HA 0.373 4.692 4.320 -0.001 0.000 0.231 85 A C 0.708 178.193 177.584 -0.165 0.000 1.055 85 A CA -0.381 51.605 52.037 -0.085 0.000 0.756 85 A CB -0.783 18.210 19.000 -0.012 0.000 0.988 85 A HN 0.824 nan 8.150 nan 0.000 0.509 86 I N 1.674 122.109 120.570 -0.226 0.000 2.683 86 I HA 0.045 4.214 4.170 -0.001 0.000 0.286 86 I C 0.371 176.222 176.117 -0.444 0.000 1.175 86 I CA 0.471 61.507 61.300 -0.441 0.000 1.429 86 I CB 0.219 37.743 38.000 -0.792 0.000 1.371 86 I HN 0.579 nan 8.210 nan 0.000 0.569 87 T N 6.685 120.982 114.554 -0.429 0.000 2.738 87 T HA 0.392 4.741 4.350 -0.001 0.000 0.298 87 T C -0.212 174.287 174.700 -0.334 0.000 0.962 87 T CA -0.390 61.498 62.100 -0.354 0.000 0.972 87 T CB 0.064 68.679 68.868 -0.422 0.000 0.928 87 T HN 0.108 nan 8.240 nan 0.000 0.474 88 F N 3.979 123.877 119.950 -0.088 0.000 2.443 88 F HA 0.269 4.796 4.527 -0.001 0.000 0.353 88 F C -1.129 174.586 175.800 -0.141 0.000 1.101 88 F CA -2.033 55.918 58.000 -0.081 0.000 1.226 88 F CB 0.647 39.620 39.000 -0.045 0.000 1.140 88 F HN 0.419 nan 8.300 nan 0.000 0.557 89 P HA -0.287 nan 4.420 nan 0.000 0.218 89 P C 1.370 178.613 177.300 -0.095 0.000 1.154 89 P CA 2.385 65.399 63.100 -0.142 0.000 0.872 89 P CB -0.006 31.720 31.700 0.043 0.000 0.790 90 K N -0.870 119.547 120.400 0.028 0.000 2.063 90 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 90 K C 1.364 177.958 176.600 -0.009 0.000 1.048 90 K CA 2.005 58.296 56.287 0.007 0.000 0.928 90 K CB -0.842 31.660 32.500 0.003 0.000 0.713 90 K HN 0.087 nan 8.250 nan 0.000 0.442 91 D N 1.254 121.669 120.400 0.024 0.000 2.137 91 D HA -0.019 4.621 4.640 -0.001 0.000 0.202 91 D C 2.198 178.490 176.300 -0.013 0.000 0.970 91 D CA 1.030 55.060 54.000 0.050 0.000 0.837 91 D CB -0.169 40.753 40.800 0.203 0.000 0.981 91 D HN 0.275 nan 8.370 nan 0.000 0.475 92 I N 1.628 122.115 120.570 -0.138 0.000 2.151 92 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 92 I C 1.975 177.959 176.117 -0.223 0.000 1.080 92 I CA 0.981 62.117 61.300 -0.275 0.000 1.339 92 I CB -0.383 37.230 38.000 -0.645 0.000 1.039 92 I HN -0.042 nan 8.210 nan 0.000 0.409 93 N N 0.612 119.181 118.700 -0.219 0.000 2.223 93 N HA -0.210 4.530 4.740 -0.001 0.000 0.185 93 N C 1.799 177.292 175.510 -0.028 0.000 1.016 93 N CA 1.406 54.399 53.050 -0.094 0.000 0.863 93 N CB -0.332 38.130 38.487 -0.041 0.000 0.983 93 N HN 0.315 nan 8.380 nan 0.000 0.429 94 M N 0.856 120.443 119.600 -0.020 0.000 2.156 94 M HA 0.025 4.504 4.480 -0.001 0.000 0.264 94 M C 1.642 177.951 176.300 0.015 0.000 1.067 94 M CA 1.027 56.332 55.300 0.007 0.000 1.131 94 M CB -0.205 32.404 32.600 0.014 0.000 1.368 94 M HN -0.076 nan 8.290 nan 0.000 0.416 95 I N 0.300 120.877 120.570 0.012 0.000 2.118 95 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 95 I C 2.386 178.511 176.117 0.014 0.000 1.070 95 I CA 1.665 62.978 61.300 0.022 0.000 1.327 95 I CB -1.610 36.401 38.000 0.019 0.000 1.034 95 I HN 0.382 nan 8.210 nan 0.000 0.405 96 L N 0.080 121.305 121.223 0.003 0.000 2.043 96 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 96 L C 2.802 179.690 176.870 0.029 0.000 1.075 96 L CA 1.722 56.575 54.840 0.022 0.000 0.752 96 L CB -0.710 41.372 42.059 0.038 0.000 0.891 96 L HN 0.297 nan 8.230 nan 0.000 0.432 97 S N -0.089 115.627 115.700 0.027 0.000 2.356 97 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 97 S C 2.069 176.688 174.600 0.031 0.000 1.032 97 S CA 1.318 59.536 58.200 0.031 0.000 1.005 97 S CB -0.121 63.097 63.200 0.029 0.000 0.867 97 S HN 0.271 nan 8.310 nan 0.000 0.449 98 M N 0.338 119.957 119.600 0.032 0.000 2.149 98 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 98 M C 2.344 178.665 176.300 0.036 0.000 1.064 98 M CA 1.703 57.024 55.300 0.036 0.000 1.102 98 M CB -0.452 32.173 32.600 0.041 0.000 1.369 98 M HN 0.375 nan 8.290 nan 0.000 0.408 99 M N -0.477 119.143 119.600 0.032 0.000 2.296 99 M HA -0.124 4.356 4.480 -0.001 0.000 0.265 99 M C 0.137 176.457 176.300 0.033 0.000 1.064 99 M CA 0.777 56.095 55.300 0.030 0.000 1.109 99 M CB -0.383 32.230 32.600 0.022 0.000 1.396 99 M HN 0.162 nan 8.290 nan 0.000 0.430 100 D N 1.653 122.072 120.400 0.033 0.000 2.927 100 D HA -0.172 4.468 4.640 -0.001 0.000 0.236 100 D C -0.928 175.390 176.300 0.030 0.000 1.163 100 D CA 0.381 54.401 54.000 0.032 0.000 0.801 100 D CB -0.859 39.960 40.800 0.032 0.000 0.975 100 D HN 0.302 nan 8.370 nan 0.000 0.413 101 I N 1.642 122.230 120.570 0.030 0.000 2.395 101 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 101 I C 0.971 177.101 176.117 0.023 0.000 1.023 101 I CA -0.277 61.039 61.300 0.028 0.000 1.350 101 I CB 0.945 38.964 38.000 0.031 0.000 1.409 101 I HN 0.170 nan 8.210 nan 0.000 0.507 102 N N 6.747 125.457 118.700 0.017 0.000 2.272 102 N HA 0.436 5.176 4.740 -0.001 0.000 0.305 102 N C -2.706 172.803 175.510 -0.001 0.000 1.103 102 N CA -1.443 51.612 53.050 0.009 0.000 0.791 102 N CB 1.706 40.199 38.487 0.010 0.000 1.356 102 N HN 0.270 nan 8.380 nan 0.000 0.486 103 P HA 0.118 nan 4.420 nan 0.000 0.267 103 P C 0.605 177.892 177.300 -0.022 0.000 1.205 103 P CA 0.608 63.694 63.100 -0.025 0.000 0.765 103 P CB 0.607 32.287 31.700 -0.034 0.000 0.828 104 G N 1.725 110.509 108.800 -0.026 0.000 2.195 104 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.224 104 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.224 104 G C 0.042 174.934 174.900 -0.014 0.000 0.990 104 G CA -0.397 44.690 45.100 -0.022 0.000 0.639 104 G HN 0.481 nan 8.290 nan 0.000 0.514 105 D N 1.050 121.448 120.400 -0.004 0.000 2.368 105 D HA 0.519 5.158 4.640 -0.001 0.000 0.240 105 D C 0.426 176.738 176.300 0.020 0.000 1.169 105 D CA 0.836 54.842 54.000 0.011 0.000 0.906 105 D CB 0.903 41.717 40.800 0.022 0.000 1.187 105 D HN 0.077 nan 8.370 nan 0.000 0.435 106 T N 0.640 115.219 114.554 0.041 0.000 2.792 106 T HA 0.540 4.889 4.350 -0.001 0.000 0.280 106 T C -0.326 174.505 174.700 0.219 0.000 0.990 106 T CA -0.711 61.437 62.100 0.079 0.000 0.960 106 T CB 1.003 69.864 68.868 -0.012 0.000 0.939 106 T HN 0.233 nan 8.240 nan 0.000 0.439 107 V N 1.982 122.038 119.914 0.236 0.000 3.007 107 V HA 0.883 5.003 4.120 -0.001 0.000 0.311 107 V C -1.261 174.867 176.094 0.056 0.000 1.120 107 V CA -1.293 61.110 62.300 0.172 0.000 0.980 107 V CB 1.931 33.776 31.823 0.037 0.000 1.033 107 V HN 0.698 nan 8.190 nan 0.000 0.429 108 L N 2.408 123.451 121.223 -0.299 0.000 2.313 108 L HA 0.734 5.074 4.340 -0.001 0.000 0.283 108 L C -0.240 176.438 176.870 -0.321 0.000 1.013 108 L CA 0.120 54.668 54.840 -0.487 0.000 0.816 108 L CB 1.414 42.777 42.059 -1.161 0.000 1.236 108 L HN 1.059 nan 8.230 nan 0.000 0.419 109 E N 3.967 124.062 120.200 -0.174 0.000 2.221 109 E HA 0.835 5.185 4.350 -0.001 0.000 0.268 109 E C -1.673 174.902 176.600 -0.041 0.000 0.933 109 E CA -0.991 55.338 56.400 -0.119 0.000 0.809 109 E CB 1.879 31.531 29.700 -0.079 0.000 1.190 109 E HN 0.836 nan 8.360 nan 0.000 0.406 110 A N 1.728 124.528 122.820 -0.035 0.000 2.437 110 A HA 0.640 4.960 4.320 -0.001 0.000 0.293 110 A C -0.109 177.491 177.584 0.028 0.000 1.038 110 A CA -0.005 52.056 52.037 0.039 0.000 0.708 110 A CB 1.238 20.245 19.000 0.011 0.000 1.251 110 A HN 0.933 nan 8.150 nan 0.000 0.409 111 G N 1.597 110.431 108.800 0.057 0.000 2.618 111 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.180 111 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.180 111 G C 0.796 175.712 174.900 0.026 0.000 1.092 111 G CA 0.403 45.525 45.100 0.036 0.000 0.856 111 G HN 1.119 nan 8.290 nan 0.000 0.496 112 S N -0.577 115.170 115.700 0.078 0.000 2.378 112 S HA 0.089 4.558 4.470 -0.001 0.000 0.229 112 S C 2.701 177.314 174.600 0.022 0.000 1.052 112 S CA 2.795 61.052 58.200 0.095 0.000 1.084 112 S CB -0.559 62.747 63.200 0.176 0.000 0.950 112 S HN 2.521 nan 8.310 nan 0.000 0.440 113 G N 0.202 109.005 108.800 0.006 0.000 2.561 113 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.289 113 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.289 113 G C 0.757 175.559 174.900 -0.164 0.000 1.169 113 G CA 0.455 45.489 45.100 -0.110 0.000 0.980 113 G HN 0.598 nan 8.290 nan 0.000 0.550 114 S N 1.482 117.064 115.700 -0.196 0.000 2.577 114 S HA 0.421 4.890 4.470 -0.001 0.000 0.219 114 S C 1.784 176.290 174.600 -0.157 0.000 0.962 114 S CA 1.388 59.468 58.200 -0.201 0.000 0.921 114 S CB 0.308 63.368 63.200 -0.233 0.000 0.789 114 S HN 2.472 nan 8.310 nan 0.000 0.497 115 G N 1.071 109.815 108.800 -0.094 0.000 2.157 115 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 115 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 115 G C 0.866 175.775 174.900 0.014 0.000 0.979 115 G CA 0.279 45.373 45.100 -0.009 0.000 0.650 115 G HN 0.602 nan 8.290 nan 0.000 0.529 116 G N 0.405 109.175 108.800 -0.049 0.000 2.434 116 G HA2 0.033 3.993 3.960 -0.001 0.000 0.214 116 G HA3 0.033 3.993 3.960 -0.001 0.000 0.214 116 G C 1.674 176.640 174.900 0.110 0.000 1.202 116 G CA 1.983 47.071 45.100 -0.019 0.000 0.788 116 G HN 0.942 nan 8.290 nan 0.000 0.539 117 M N 1.284 120.900 119.600 0.025 0.000 2.213 117 M HA 0.012 4.492 4.480 -0.001 0.000 0.263 117 M C 2.565 178.939 176.300 0.123 0.000 1.062 117 M CA 1.924 57.257 55.300 0.054 0.000 1.105 117 M CB -0.195 32.364 32.600 -0.068 0.000 1.385 117 M HN 0.142 nan 8.290 nan 0.000 0.417 118 S N 0.863 116.619 115.700 0.094 0.000 2.365 118 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 118 S C 1.822 176.506 174.600 0.140 0.000 1.039 118 S CA 1.871 60.129 58.200 0.096 0.000 1.033 118 S CB -0.777 62.540 63.200 0.196 0.000 0.887 118 S HN 0.581 nan 8.310 nan 0.000 0.447 119 L N -0.258 121.052 121.223 0.146 0.000 2.012 119 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 119 L C 2.253 179.144 176.870 0.034 0.000 1.073 119 L CA 1.462 56.327 54.840 0.042 0.000 0.748 119 L CB -0.511 41.381 42.059 -0.279 0.000 0.891 119 L HN 0.244 nan 8.230 nan 0.000 0.431 120 F N -0.440 119.509 119.950 -0.002 0.000 2.134 120 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 120 F C 2.339 178.162 175.800 0.039 0.000 1.097 120 F CA 1.274 59.286 58.000 0.019 0.000 1.264 120 F CB -0.390 38.600 39.000 -0.016 0.000 1.001 120 F HN -0.063 nan 8.300 nan 0.000 0.479 121 L N -0.901 120.445 121.223 0.207 0.000 2.042 121 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 121 L C 2.717 179.635 176.870 0.080 0.000 1.076 121 L CA 1.633 56.535 54.840 0.104 0.000 0.749 121 L CB -0.837 41.248 42.059 0.044 0.000 0.893 121 L HN 0.224 nan 8.230 nan 0.000 0.432 122 S N 0.083 115.855 115.700 0.121 0.000 2.353 122 S HA -0.296 4.174 4.470 -0.001 0.000 0.222 122 S C 2.131 176.757 174.600 0.043 0.000 1.035 122 S CA 1.880 60.171 58.200 0.152 0.000 1.025 122 S CB -0.190 63.253 63.200 0.406 0.000 0.902 122 S HN 0.326 nan 8.310 nan 0.000 0.440 123 K N 0.432 120.893 120.400 0.101 0.000 2.063 123 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 123 K C 2.178 178.720 176.600 -0.096 0.000 1.048 123 K CA 1.310 57.533 56.287 -0.105 0.000 0.928 123 K CB -0.540 31.990 32.500 0.051 0.000 0.713 123 K HN 0.472 nan 8.250 nan 0.000 0.442 124 A N 0.723 123.545 122.820 0.003 0.000 1.929 124 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 124 A C 2.110 179.682 177.584 -0.020 0.000 1.176 124 A CA 1.406 53.449 52.037 0.010 0.000 0.628 124 A CB -0.467 18.568 19.000 0.059 0.000 0.816 124 A HN 0.292 nan 8.150 nan 0.000 0.444 125 V N -2.975 116.923 119.914 -0.027 0.000 3.041 125 V HA 0.427 4.546 4.120 -0.001 0.000 0.260 125 V C 1.372 177.424 176.094 -0.070 0.000 1.105 125 V CA 0.634 62.914 62.300 -0.034 0.000 1.125 125 V CB -1.645 30.167 31.823 -0.018 0.000 0.730 125 V HN 1.663 nan 8.190 nan 0.000 0.479 126 G N 1.098 109.824 108.800 -0.124 0.000 2.698 126 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.233 126 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.233 126 G C 0.654 175.457 174.900 -0.162 0.000 1.352 126 G CA 0.728 45.722 45.100 -0.177 0.000 0.879 126 G HN 1.375 nan 8.290 nan 0.000 0.567 127 S N -1.118 114.488 115.700 -0.157 0.000 2.436 127 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 127 S C 1.779 176.336 174.600 -0.071 0.000 1.014 127 S CA 1.729 59.857 58.200 -0.120 0.000 0.950 127 S CB 0.084 63.216 63.200 -0.113 0.000 0.784 127 S HN 0.632 nan 8.310 nan 0.000 0.504 128 Q N 1.326 121.088 119.800 -0.062 0.000 2.432 128 Q HA 0.314 4.654 4.340 -0.001 0.000 0.205 128 Q C 1.013 176.991 176.000 -0.038 0.000 0.945 128 Q CA 0.512 56.290 55.803 -0.043 0.000 0.924 128 Q CB -0.288 28.428 28.738 -0.036 0.000 1.016 128 Q HN 0.637 nan 8.270 nan 0.000 0.503 129 G N -0.311 108.463 108.800 -0.044 0.000 2.552 129 G HA2 0.671 4.631 3.960 -0.001 0.000 0.324 129 G HA3 0.671 4.631 3.960 -0.001 0.000 0.324 129 G C -0.922 173.961 174.900 -0.029 0.000 1.217 129 G CA -0.252 44.828 45.100 -0.032 0.000 0.989 129 G HN 0.266 nan 8.290 nan 0.000 0.490 130 R N -1.262 119.228 120.500 -0.018 0.000 2.750 130 R HA 0.781 5.121 4.340 -0.001 0.000 0.281 130 R C -1.370 174.925 176.300 -0.008 0.000 0.972 130 R CA -0.630 55.459 56.100 -0.019 0.000 0.912 130 R CB 1.721 32.009 30.300 -0.019 0.000 1.187 130 R HN 0.881 nan 8.270 nan 0.000 0.464 131 V N 2.978 122.860 119.914 -0.053 0.000 2.487 131 V HA 0.570 4.689 4.120 -0.001 0.000 0.298 131 V C -0.599 175.412 176.094 -0.139 0.000 1.028 131 V CA -0.755 61.496 62.300 -0.080 0.000 0.860 131 V CB 1.564 33.305 31.823 -0.137 0.000 0.991 131 V HN 0.772 nan 8.190 nan 0.000 0.427 132 I N 4.092 124.625 120.570 -0.062 0.000 2.359 132 I HA 0.447 4.617 4.170 -0.001 0.000 0.284 132 I C 0.122 176.127 176.117 -0.187 0.000 1.018 132 I CA 0.160 61.389 61.300 -0.117 0.000 1.173 132 I CB 1.727 39.799 38.000 0.120 0.000 1.326 132 I HN 0.599 nan 8.210 nan 0.000 0.462 133 S N 7.007 122.500 115.700 -0.346 0.000 2.552 133 S HA 0.647 5.117 4.470 -0.001 0.000 0.314 133 S C -0.862 173.608 174.600 -0.217 0.000 1.099 133 S CA -0.425 57.644 58.200 -0.218 0.000 1.070 133 S CB 0.454 63.499 63.200 -0.258 0.000 0.998 133 S HN 0.290 nan 8.310 nan 0.000 0.474 134 F N 2.719 122.667 119.950 -0.002 0.000 2.421 134 F HA 0.625 5.151 4.527 -0.001 0.000 0.337 134 F C 0.476 176.314 175.800 0.063 0.000 1.105 134 F CA -0.530 57.494 58.000 0.039 0.000 1.049 134 F CB 1.678 40.674 39.000 -0.007 0.000 1.139 134 F HN 0.593 nan 8.300 nan 0.000 0.479 135 E N 1.824 122.175 120.200 0.251 0.000 2.275 135 E HA 0.333 4.683 4.350 -0.001 0.000 0.270 135 E C -0.538 176.062 176.600 -0.000 0.000 0.882 135 E CA -0.526 55.976 56.400 0.170 0.000 0.758 135 E CB 1.998 31.846 29.700 0.246 0.000 1.195 135 E HN 0.364 nan 8.360 nan 0.000 0.419 136 V N 4.589 124.480 119.914 -0.038 0.000 2.591 136 V HA 0.189 4.309 4.120 -0.001 0.000 0.249 136 V C 0.475 176.423 176.094 -0.243 0.000 1.053 136 V CA 1.179 63.372 62.300 -0.178 0.000 1.068 136 V CB -0.086 31.690 31.823 -0.078 0.000 0.689 136 V HN 0.564 nan 8.190 nan 0.000 0.462 137 R N -0.198 120.263 120.500 -0.066 0.000 2.404 137 R HA 0.462 4.801 4.340 -0.001 0.000 0.291 137 R C 1.363 177.773 176.300 0.183 0.000 1.025 137 R CA 0.418 56.515 56.100 -0.006 0.000 0.991 137 R CB 1.079 31.263 30.300 -0.193 0.000 1.053 137 R HN 0.244 nan 8.270 nan 0.000 0.479 138 K N 2.190 122.743 120.400 0.254 0.000 2.031 138 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 138 K C 1.395 178.076 176.600 0.135 0.000 1.049 138 K CA 1.888 58.291 56.287 0.194 0.000 0.939 138 K CB -0.704 31.783 32.500 -0.022 0.000 0.717 138 K HN 0.867 nan 8.250 nan 0.000 0.438 139 D N -0.132 120.294 120.400 0.045 0.000 2.218 139 D HA -0.186 4.453 4.640 -0.001 0.000 0.204 139 D C 1.583 177.972 176.300 0.149 0.000 0.976 139 D CA 1.557 55.587 54.000 0.049 0.000 0.853 139 D CB -0.630 40.171 40.800 0.001 0.000 0.939 139 D HN 0.798 nan 8.370 nan 0.000 0.481 140 H N -1.139 117.968 119.070 0.062 0.000 2.355 140 H HA -0.036 4.520 4.556 -0.001 0.000 0.303 140 H C 2.234 177.582 175.328 0.033 0.000 1.061 140 H CA 0.776 56.842 56.048 0.030 0.000 1.368 140 H CB -0.095 29.686 29.762 0.032 0.000 1.412 140 H HN 0.195 nan 8.280 nan 0.000 0.523 141 H N 1.469 120.626 119.070 0.145 0.000 2.460 141 H HA -0.139 4.417 4.556 -0.001 0.000 0.297 141 H C 0.817 176.121 175.328 -0.040 0.000 1.103 141 H CA 1.602 57.697 56.048 0.078 0.000 1.292 141 H CB 0.082 29.974 29.762 0.217 0.000 1.376 141 H HN 0.432 nan 8.280 nan 0.000 0.531 142 D N 0.515 120.946 120.400 0.052 0.000 2.137 142 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 142 D C 2.449 178.662 176.300 -0.145 0.000 0.970 142 D CA 0.604 54.570 54.000 -0.056 0.000 0.837 142 D CB -0.345 40.471 40.800 0.028 0.000 0.981 142 D HN 0.350 nan 8.370 nan 0.000 0.475 143 L N 0.895 122.059 121.223 -0.099 0.000 2.056 143 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 143 L C 2.057 178.798 176.870 -0.215 0.000 1.078 143 L CA 1.565 56.327 54.840 -0.131 0.000 0.749 143 L CB -0.600 41.407 42.059 -0.087 0.000 0.901 143 L HN -0.048 nan 8.230 nan 0.000 0.433 144 A N -0.020 122.635 122.820 -0.274 0.000 1.837 144 A HA -0.306 4.013 4.320 -0.001 0.000 0.216 144 A C 2.316 179.503 177.584 -0.662 0.000 1.210 144 A CA 2.373 54.163 52.037 -0.411 0.000 0.632 144 A CB -0.896 17.844 19.000 -0.433 0.000 0.843 144 A HN 0.476 nan 8.150 nan 0.000 0.448 145 K N -0.832 118.929 120.400 -1.065 0.000 2.066 145 K HA -0.297 4.023 4.320 -0.001 0.000 0.221 145 K C 2.380 178.829 176.600 -0.253 0.000 1.056 145 K CA 2.490 58.267 56.287 -0.850 0.000 0.950 145 K CB -0.298 31.844 32.500 -0.597 0.000 0.726 145 K HN 0.384 nan 8.250 nan 0.000 0.456 146 K N 0.967 121.255 120.400 -0.186 0.000 2.057 146 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 146 K C 1.712 178.310 176.600 -0.003 0.000 1.049 146 K CA 1.734 57.991 56.287 -0.050 0.000 0.931 146 K CB -0.413 32.030 32.500 -0.095 0.000 0.714 146 K HN 0.301 nan 8.250 nan 0.000 0.440 147 N N -0.566 118.098 118.700 -0.060 0.000 2.188 147 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 147 N C 1.543 177.224 175.510 0.286 0.000 1.018 147 N CA 1.678 54.766 53.050 0.063 0.000 0.858 147 N CB -0.483 37.971 38.487 -0.054 0.000 0.989 147 N HN 0.575 nan 8.380 nan 0.000 0.426 148 Y N 2.266 122.593 120.300 0.045 0.000 2.163 148 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 148 Y C 2.714 178.700 175.900 0.144 0.000 1.136 148 Y CA 2.085 60.254 58.100 0.115 0.000 1.147 148 Y CB -0.494 38.049 38.460 0.139 0.000 0.987 148 Y HN -0.109 nan 8.280 nan 0.000 0.509 149 K N -0.527 119.988 120.400 0.192 0.000 2.009 149 K HA -0.273 4.047 4.320 -0.001 0.000 0.210 149 K C 1.947 178.584 176.600 0.062 0.000 1.049 149 K CA 2.339 58.679 56.287 0.089 0.000 0.929 149 K CB -1.283 31.307 32.500 0.151 0.000 0.714 149 K HN 0.742 nan 8.250 nan 0.000 0.440 150 H N -1.153 117.934 119.070 0.028 0.000 2.353 150 H HA -0.067 4.488 4.556 -0.001 0.000 0.298 150 H C 1.811 177.101 175.328 -0.063 0.000 1.103 150 H CA 2.348 58.412 56.048 0.027 0.000 1.293 150 H CB -0.363 29.487 29.762 0.145 0.000 1.372 150 H HN 0.577 nan 8.280 nan 0.000 0.501 151 W N 1.556 122.750 121.300 -0.177 0.000 2.409 151 W HA -0.123 4.536 4.660 -0.000 0.000 0.299 151 W C 1.690 177.924 176.519 -0.475 0.000 1.203 151 W CA 1.034 58.056 57.345 -0.540 0.000 1.298 151 W CB -0.120 28.893 29.460 -0.746 0.000 1.127 151 W HN 0.123 nan 8.180 nan 0.000 0.528 152 R N 0.254 120.513 120.500 -0.403 0.000 2.075 152 R HA -0.147 4.192 4.340 -0.001 0.000 0.232 152 R C 1.760 177.929 176.300 -0.217 0.000 1.126 152 R CA 1.789 57.670 56.100 -0.365 0.000 0.963 152 R CB -0.634 29.490 30.300 -0.292 0.000 0.858 152 R HN 0.029 nan 8.270 nan 0.000 0.435 153 D N 0.159 120.443 120.400 -0.193 0.000 2.106 153 D HA -0.179 4.460 4.640 -0.001 0.000 0.191 153 D C 1.865 178.049 176.300 -0.194 0.000 0.997 153 D CA 1.485 55.387 54.000 -0.162 0.000 0.834 153 D CB -0.446 40.246 40.800 -0.179 0.000 0.956 153 D HN 0.024 nan 8.370 nan 0.000 0.448 154 S N -0.505 115.024 115.700 -0.284 0.000 2.356 154 S HA -0.161 4.309 4.470 -0.001 0.000 0.223 154 S C 1.779 176.202 174.600 -0.294 0.000 1.032 154 S CA 1.156 59.167 58.200 -0.314 0.000 1.005 154 S CB -0.486 62.474 63.200 -0.400 0.000 0.867 154 S HN 0.468 nan 8.310 nan 0.000 0.449 155 W N 2.044 122.959 121.300 -0.642 0.000 2.335 155 W HA -0.197 4.462 4.660 -0.001 0.000 0.311 155 W C 2.134 178.568 176.519 -0.142 0.000 1.213 155 W CA 2.143 59.182 57.345 -0.510 0.000 1.274 155 W CB -0.580 28.437 29.460 -0.739 0.000 1.148 155 W HN 0.300 nan 8.180 nan 0.000 0.498 156 K N 0.847 121.271 120.400 0.040 0.000 2.063 156 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 156 K C 2.136 178.701 176.600 -0.059 0.000 1.048 156 K CA 1.876 58.179 56.287 0.027 0.000 0.928 156 K CB -1.153 31.361 32.500 0.023 0.000 0.713 156 K HN 0.277 nan 8.250 nan 0.000 0.442 157 L N 0.548 121.708 121.223 -0.104 0.000 2.261 157 L HA -0.125 4.215 4.340 -0.001 0.000 0.216 157 L C 1.533 178.301 176.870 -0.171 0.000 1.114 157 L CA 1.528 56.291 54.840 -0.129 0.000 0.777 157 L CB -0.419 41.556 42.059 -0.141 0.000 0.910 157 L HN 0.305 nan 8.230 nan 0.000 0.440 158 S N -3.333 112.236 115.700 -0.219 0.000 2.701 158 S HA 0.196 4.666 4.470 -0.001 0.000 0.242 158 S C 0.028 174.234 174.600 -0.657 0.000 1.025 158 S CA -0.634 57.338 58.200 -0.381 0.000 1.016 158 S CB 0.085 63.034 63.200 -0.418 0.000 0.977 158 S HN 0.345 nan 8.310 nan 0.000 0.546 159 H N -1.229 117.598 119.070 -0.405 0.000 2.894 159 H HA 0.670 5.226 4.556 -0.001 0.000 0.367 159 H C 1.200 176.426 175.328 -0.170 0.000 1.144 159 H CA -0.176 55.657 56.048 -0.359 0.000 1.180 159 H CB 1.603 31.009 29.762 -0.594 0.000 1.758 159 H HN -0.029 nan 8.280 nan 0.000 0.541 160 V N 1.185 121.096 119.914 -0.005 0.000 2.220 160 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 160 V C 0.899 177.027 176.094 0.058 0.000 1.049 160 V CA 1.930 64.237 62.300 0.011 0.000 1.003 160 V CB -0.321 nan 31.823 nan 0.000 0.634 160 V HN 0.653 nan 8.190 nan 0.000 0.444 161 E N 0.582 120.840 120.200 0.096 0.000 2.354 161 E HA 0.378 4.728 4.350 -0.001 0.000 0.269 161 E C 0.163 176.885 176.600 0.204 0.000 1.036 161 E CA -0.078 56.393 56.400 0.118 0.000 0.876 161 E CB 0.571 30.336 29.700 0.107 0.000 1.009 161 E HN 0.810 nan 8.360 nan 0.000 0.416 162 E N 3.194 123.495 120.200 0.168 0.000 2.349 162 E HA 0.046 4.396 4.350 -0.001 0.000 0.262 162 E C -0.506 176.221 176.600 0.211 0.000 1.088 162 E CA -0.809 55.727 56.400 0.228 0.000 0.899 162 E CB 0.615 30.389 29.700 0.125 0.000 1.044 162 E HN 0.475 nan 8.360 nan 0.000 0.420 163 W N 3.845 125.136 121.300 -0.015 0.000 2.368 163 W HA 0.132 4.792 4.660 -0.001 0.000 0.316 163 W C -2.201 174.213 176.519 -0.175 0.000 1.375 163 W CA -2.322 54.814 57.345 -0.348 0.000 1.261 163 W CB 0.533 29.608 29.460 -0.641 0.000 1.298 163 W HN 0.471 nan 8.180 nan 0.000 0.539 164 P HA -0.153 nan 4.420 nan 0.000 0.263 164 P C -0.533 176.796 177.300 0.049 0.000 1.175 164 P CA 0.666 63.652 63.100 -0.190 0.000 0.761 164 P CB 0.655 32.166 31.700 -0.315 0.000 0.794 165 D N 2.615 123.074 120.400 0.098 0.000 2.499 165 D HA 0.098 4.737 4.640 -0.001 0.000 0.225 165 D C 0.437 176.836 176.300 0.164 0.000 1.124 165 D CA -0.309 53.822 54.000 0.219 0.000 0.938 165 D CB -0.513 40.393 40.800 0.176 0.000 1.014 165 D HN 0.207 nan 8.370 nan 0.000 0.517 166 N N 1.938 120.749 118.700 0.185 0.000 2.194 166 N HA 0.069 4.809 4.740 -0.001 0.000 0.231 166 N C -0.990 174.499 175.510 -0.035 0.000 1.247 166 N CA -0.211 52.868 53.050 0.050 0.000 0.884 166 N CB 0.520 39.012 38.487 0.009 0.000 1.146 166 N HN 0.033 nan 8.380 nan 0.000 0.516 167 V N 0.774 120.627 119.914 -0.102 0.000 2.378 167 V HA 0.580 4.700 4.120 -0.001 0.000 0.288 167 V C -0.316 175.443 176.094 -0.559 0.000 1.016 167 V CA -0.665 61.346 62.300 -0.481 0.000 0.840 167 V CB 0.765 32.010 31.823 -0.963 0.000 0.994 167 V HN 0.336 nan 8.190 nan 0.000 0.431 168 D N 4.340 124.476 120.400 -0.441 0.000 2.347 168 D HA 0.588 5.228 4.640 -0.001 0.000 0.235 168 D C -0.512 175.520 176.300 -0.446 0.000 1.149 168 D CA -0.401 53.408 54.000 -0.320 0.000 0.850 168 D CB 0.554 41.250 40.800 -0.174 0.000 1.061 168 D HN 0.469 nan 8.370 nan 0.000 0.487 169 F N 1.780 121.614 119.950 -0.194 0.000 2.462 169 F HA 0.314 4.841 4.527 -0.001 0.000 0.354 169 F C 0.699 176.528 175.800 0.049 0.000 1.192 169 F CA -0.626 57.275 58.000 -0.165 0.000 1.173 169 F CB 0.317 39.127 39.000 -0.318 0.000 1.402 169 F HN 0.376 nan 8.300 nan 0.000 0.595 170 I N 3.435 123.987 120.570 -0.030 0.000 2.395 170 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 170 I C 0.491 176.650 176.117 0.070 0.000 1.023 170 I CA -0.403 60.856 61.300 -0.068 0.000 1.350 170 I CB 0.664 38.371 38.000 -0.489 0.000 1.409 170 I HN 0.491 nan 8.210 nan 0.000 0.507 171 H N 7.381 126.363 119.070 -0.146 0.000 2.821 171 H HA 0.516 5.072 4.556 -0.001 0.000 0.262 171 H C -0.787 174.512 175.328 -0.048 0.000 1.402 171 H CA -0.148 55.717 56.048 -0.304 0.000 1.293 171 H CB 0.068 29.352 29.762 -0.796 0.000 1.533 171 H HN 0.762 nan 8.280 nan 0.000 0.528 172 K N 3.545 123.891 120.400 -0.090 0.000 2.562 172 K HA 0.170 4.490 4.320 -0.001 0.000 0.267 172 K C -0.814 175.786 176.600 -0.000 0.000 0.938 172 K CA -0.642 55.637 56.287 -0.013 0.000 0.840 172 K CB 1.038 33.635 32.500 0.162 0.000 1.390 172 K HN 0.619 nan 8.250 nan 0.000 0.428 173 D N 1.322 121.683 120.400 -0.065 0.000 2.493 173 D HA -0.038 4.602 4.640 -0.001 0.000 0.240 173 D C 0.869 177.106 176.300 -0.104 0.000 1.142 173 D CA 0.052 54.014 54.000 -0.064 0.000 0.872 173 D CB 0.831 41.594 40.800 -0.062 0.000 1.173 173 D HN 0.583 nan 8.370 nan 0.000 0.467 174 I N 3.145 123.617 120.570 -0.163 0.000 3.164 174 I HA -0.218 3.951 4.170 -0.001 0.000 0.278 174 I C 1.657 177.618 176.117 -0.259 0.000 1.320 174 I CA 0.594 61.666 61.300 -0.380 0.000 1.422 174 I CB 0.113 37.919 38.000 -0.323 0.000 1.066 174 I HN 0.227 nan 8.210 nan 0.000 0.503 175 S N 0.486 116.094 115.700 -0.153 0.000 2.402 175 S HA 0.024 4.494 4.470 -0.001 0.000 0.229 175 S C 1.336 175.873 174.600 -0.104 0.000 1.021 175 S CA 0.765 58.899 58.200 -0.110 0.000 0.974 175 S CB -0.493 62.662 63.200 -0.074 0.000 0.800 175 S HN 0.660 nan 8.310 nan 0.000 0.484 176 G N 1.192 109.929 108.800 -0.105 0.000 2.389 176 G HA2 0.538 4.497 3.960 -0.001 0.000 0.287 176 G HA3 0.538 4.497 3.960 -0.001 0.000 0.287 176 G C -0.289 174.555 174.900 -0.094 0.000 1.126 176 G CA 0.472 45.537 45.100 -0.059 0.000 1.073 176 G HN 0.585 nan 8.290 nan 0.000 0.429 186 F N 1.870 121.847 119.950 0.045 0.000 2.404 186 F HA 0.383 4.909 4.527 -0.000 0.000 0.339 186 F C 1.583 177.387 175.800 0.005 0.000 1.105 186 F CA -0.684 57.329 58.000 0.021 0.000 1.087 186 F CB 0.943 39.958 39.000 0.025 0.000 1.143 186 F HN 0.555 nan 8.300 nan 0.000 0.491 187 D N 1.638 122.152 120.400 0.189 0.000 2.183 187 D HA 0.120 4.760 4.640 -0.001 0.000 0.203 187 D C 0.469 176.829 176.300 0.101 0.000 0.969 187 D CA 1.005 55.069 54.000 0.108 0.000 0.842 187 D CB 0.385 41.229 40.800 0.072 0.000 0.957 187 D HN 0.500 nan 8.370 nan 0.000 0.484 188 A N -0.298 122.586 122.820 0.106 0.000 2.601 188 A HA 0.524 4.844 4.320 -0.001 0.000 0.291 188 A C -1.570 175.979 177.584 -0.057 0.000 1.075 188 A CA -0.593 51.466 52.037 0.036 0.000 0.671 188 A CB 1.581 20.596 19.000 0.025 0.000 1.277 188 A HN -0.111 nan 8.150 nan 0.000 0.417 189 V N 0.148 119.980 119.914 -0.137 0.000 2.638 189 V HA 0.773 4.892 4.120 -0.001 0.000 0.306 189 V C 0.254 176.231 176.094 -0.195 0.000 1.052 189 V CA -0.193 61.919 62.300 -0.313 0.000 0.885 189 V CB 1.478 32.931 31.823 -0.616 0.000 0.999 189 V HN 1.720 nan 8.190 nan 0.000 0.424 190 A N 5.486 128.197 122.820 -0.181 0.000 2.317 190 A HA 0.949 5.269 4.320 -0.001 0.000 0.327 190 A C -0.922 176.595 177.584 -0.112 0.000 1.178 190 A CA -0.525 51.453 52.037 -0.100 0.000 0.817 190 A CB 0.881 19.842 19.000 -0.066 0.000 1.189 190 A HN 0.816 nan 8.150 nan 0.000 0.489 191 L N 1.954 123.153 121.223 -0.040 0.000 2.381 191 L HA 0.505 4.845 4.340 -0.001 0.000 0.274 191 L C -1.155 175.746 176.870 0.052 0.000 0.988 191 L CA -0.588 54.248 54.840 -0.006 0.000 0.824 191 L CB 2.206 44.284 42.059 0.032 0.000 1.263 191 L HN 0.740 nan 8.230 nan 0.000 0.410 192 D N 5.875 126.293 120.400 0.031 0.000 2.330 192 D HA 0.576 5.216 4.640 -0.001 0.000 0.249 192 D C -1.015 175.314 176.300 0.049 0.000 1.306 192 D CA -0.145 53.883 54.000 0.047 0.000 0.956 192 D CB 0.810 41.537 40.800 -0.122 0.000 1.261 192 D HN 0.501 nan 8.370 nan 0.000 0.544 193 M N 0.399 120.056 119.600 0.096 0.000 2.694 193 M HA 0.397 4.877 4.480 -0.001 0.000 0.276 193 M C -1.503 174.857 176.300 0.100 0.000 1.167 193 M CA -1.004 54.346 55.300 0.082 0.000 0.849 193 M CB 1.410 34.046 32.600 0.059 0.000 1.705 193 M HN -0.108 nan 8.290 nan 0.000 0.504 194 L N 2.278 123.553 121.223 0.088 0.000 2.473 194 L HA 0.283 4.622 4.340 -0.001 0.000 0.268 194 L C 0.478 177.397 176.870 0.082 0.000 1.215 194 L CA -0.044 54.851 54.840 0.092 0.000 0.823 194 L CB 0.104 42.211 42.059 0.079 0.000 1.099 194 L HN 0.946 nan 8.230 nan 0.000 0.483 195 N N 0.680 119.450 118.700 0.118 0.000 2.699 195 N HA -0.158 4.582 4.740 -0.001 0.000 0.256 195 N C -1.871 173.659 175.510 0.033 0.000 0.993 195 N CA 0.433 53.565 53.050 0.137 0.000 0.759 195 N CB -0.980 37.523 38.487 0.025 0.000 0.906 195 N HN 0.504 nan 8.380 nan 0.000 0.541 196 P HA -0.194 nan 4.420 nan 0.000 0.223 196 P C 1.240 178.591 177.300 0.085 0.000 1.144 196 P CA 1.556 64.720 63.100 0.107 0.000 0.783 196 P CB -0.158 31.633 31.700 0.151 0.000 0.771 197 H N -0.459 118.637 119.070 0.042 0.000 2.389 197 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 197 H C 1.784 177.103 175.328 -0.015 0.000 1.081 197 H CA 1.228 57.284 56.048 0.013 0.000 1.345 197 H CB -1.601 28.160 29.762 -0.000 0.000 1.393 197 H HN 0.037 nan 8.280 nan 0.000 0.520 198 V N 0.098 119.659 119.914 -0.588 0.000 2.469 198 V HA -0.247 3.873 4.120 -0.001 0.000 0.251 198 V C 2.223 178.206 176.094 -0.184 0.000 1.064 198 V CA 2.213 64.296 62.300 -0.362 0.000 1.066 198 V CB -1.260 30.345 31.823 -0.364 0.000 0.667 198 V HN 0.776 nan 8.190 nan 0.000 0.461 199 T N -2.498 111.977 114.554 -0.131 0.000 3.057 199 T HA 0.226 4.575 4.350 -0.001 0.000 0.254 199 T C 1.766 176.338 174.700 -0.214 0.000 1.094 199 T CA 0.730 62.777 62.100 -0.089 0.000 1.088 199 T CB -0.341 68.540 68.868 0.022 0.000 0.934 199 T HN 0.456 nan 8.240 nan 0.000 0.497 200 L N 1.086 122.160 121.223 -0.247 0.000 2.089 200 L HA -0.025 4.315 4.340 -0.001 0.000 0.213 200 L C -0.541 175.922 176.870 -0.678 0.000 1.079 200 L CA 1.399 55.890 54.840 -0.582 0.000 0.758 200 L CB -1.847 40.089 42.059 -0.205 0.000 0.891 200 L HN 0.286 nan 8.230 nan 0.000 0.433 201 P HA -0.045 nan 4.420 nan 0.000 0.229 201 P C 1.816 179.015 177.300 -0.168 0.000 1.160 201 P CA 0.590 63.555 63.100 -0.225 0.000 0.777 201 P CB 0.080 31.689 31.700 -0.153 0.000 0.814 202 V N 0.182 119.960 119.914 -0.227 0.000 2.237 202 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 202 V C 2.176 178.295 176.094 0.043 0.000 1.046 202 V CA 2.357 64.607 62.300 -0.083 0.000 1.007 202 V CB -1.630 30.152 31.823 -0.068 0.000 0.638 202 V HN 0.127 nan 8.190 nan 0.000 0.445 203 F N -1.511 118.512 119.950 0.122 0.000 2.664 203 F HA 0.152 4.678 4.527 -0.001 0.000 0.296 203 F C 2.224 178.188 175.800 0.273 0.000 1.125 203 F CA 0.068 58.190 58.000 0.203 0.000 1.444 203 F CB -1.306 37.691 39.000 -0.005 0.000 1.114 203 F HN 0.120 nan 8.300 nan 0.000 0.576 204 Y N 3.292 123.426 120.300 -0.276 0.000 2.096 204 Y HA -0.162 4.387 4.550 -0.001 0.000 0.278 204 Y C -0.812 175.113 175.900 0.043 0.000 1.192 204 Y CA 2.248 60.296 58.100 -0.087 0.000 1.143 204 Y CB -1.767 36.578 38.460 -0.192 0.000 0.963 204 Y HN 0.034 nan 8.280 nan 0.000 0.505 205 P HA -0.062 nan 4.420 nan 0.000 0.225 205 P C 0.398 177.488 177.300 -0.350 0.000 1.156 205 P CA 1.902 64.859 63.100 -0.238 0.000 0.787 205 P CB -0.062 31.488 31.700 -0.250 0.000 0.802 206 H N -1.832 117.288 119.070 0.083 0.000 2.539 206 H HA 0.196 4.752 4.556 -0.001 0.000 0.267 206 H C 0.544 175.996 175.328 0.208 0.000 0.982 206 H CA -0.309 55.826 56.048 0.145 0.000 1.146 206 H CB -0.245 29.684 29.762 0.280 0.000 1.382 206 H HN 0.066 nan 8.280 nan 0.000 0.577 207 L N 2.240 123.596 121.223 0.223 0.000 2.292 207 L HA 0.245 4.585 4.340 -0.001 0.000 0.284 207 L C 0.031 176.888 176.870 -0.020 0.000 1.065 207 L CA -1.030 53.918 54.840 0.180 0.000 0.806 207 L CB 0.767 42.946 42.059 0.201 0.000 1.175 207 L HN 0.097 nan 8.230 nan 0.000 0.431 208 K N 3.021 123.419 120.400 -0.003 0.000 2.355 208 K HA 0.186 4.506 4.320 -0.001 0.000 0.270 208 K C -0.425 176.154 176.600 -0.034 0.000 1.003 208 K CA -0.297 55.938 56.287 -0.085 0.000 0.957 208 K CB 0.120 32.598 32.500 -0.036 0.000 0.939 208 K HN 0.511 nan 8.250 nan 0.000 0.482 209 H N 0.779 119.825 119.070 -0.040 0.000 3.115 209 H HA -0.017 4.539 4.556 -0.001 0.000 0.324 209 H C 1.585 176.913 175.328 0.000 0.000 1.007 209 H CA 1.451 57.484 56.048 -0.025 0.000 1.385 209 H CB 0.385 30.137 29.762 -0.016 0.000 1.351 209 H HN 0.996 nan 8.280 nan 0.000 0.592 210 G N 1.975 110.862 108.800 0.145 0.000 2.184 210 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.264 210 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.264 210 G C 0.833 175.780 174.900 0.079 0.000 0.975 210 G CA 0.378 45.533 45.100 0.092 0.000 0.642 210 G HN 1.001 nan 8.290 nan 0.000 0.536 211 G N -1.003 107.846 108.800 0.082 0.000 2.539 211 G HA2 0.583 4.543 3.960 -0.001 0.000 0.258 211 G HA3 0.583 4.543 3.960 -0.001 0.000 0.258 211 G C -0.099 174.851 174.900 0.083 0.000 1.202 211 G CA 0.225 45.370 45.100 0.076 0.000 0.851 211 G HN 0.935 nan 8.290 nan 0.000 0.556 212 V N 0.217 120.174 119.914 0.072 0.000 2.435 212 V HA 0.339 4.459 4.120 -0.001 0.000 0.290 212 V C 0.041 176.174 176.094 0.065 0.000 1.030 212 V CA -0.871 61.472 62.300 0.071 0.000 0.881 212 V CB 1.400 33.256 31.823 0.055 0.000 0.983 212 V HN 0.864 nan 8.190 nan 0.000 0.445 213 C N 5.779 125.134 119.300 0.092 0.000 2.273 213 C HA 0.846 5.305 4.460 -0.001 0.000 0.328 213 C C 0.493 175.524 174.990 0.068 0.000 1.275 213 C CA -0.413 58.650 59.018 0.075 0.000 1.704 213 C CB -0.495 27.354 27.740 0.180 0.000 2.326 213 C HN 1.030 nan 8.230 nan 0.000 0.517 214 A N 5.660 128.502 122.820 0.036 0.000 2.318 214 A HA 0.780 5.100 4.320 -0.001 0.000 0.317 214 A C -0.983 176.641 177.584 0.067 0.000 1.159 214 A CA -0.359 51.710 52.037 0.054 0.000 0.799 214 A CB 1.104 20.130 19.000 0.042 0.000 1.194 214 A HN 0.881 nan 8.150 nan 0.000 0.479 215 V N 2.563 122.535 119.914 0.097 0.000 2.487 215 V HA 0.276 4.396 4.120 -0.001 0.000 0.298 215 V C -0.935 175.259 176.094 0.166 0.000 1.028 215 V CA -0.523 61.852 62.300 0.125 0.000 0.860 215 V CB 1.382 33.278 31.823 0.121 0.000 0.991 215 V HN 0.826 nan 8.190 nan 0.000 0.427 216 Y N 5.008 125.335 120.300 0.045 0.000 2.350 216 Y HA 0.662 5.212 4.550 -0.001 0.000 0.340 216 Y C -0.532 175.414 175.900 0.076 0.000 1.006 216 Y CA -0.252 57.876 58.100 0.047 0.000 1.166 216 Y CB 1.250 39.718 38.460 0.013 0.000 1.168 216 Y HN 0.428 nan 8.280 nan 0.000 0.502 217 V N 7.551 127.401 119.914 -0.106 0.000 2.524 217 V HA 0.110 4.230 4.120 -0.001 0.000 0.297 217 V C 0.344 176.431 176.094 -0.012 0.000 1.035 217 V CA -0.763 61.551 62.300 0.023 0.000 0.867 217 V CB 1.167 33.054 31.823 0.107 0.000 1.004 217 V HN 0.811 nan 8.190 nan 0.000 0.426 218 V N 3.028 122.957 119.914 0.025 0.000 2.295 218 V HA -0.077 4.043 4.120 -0.001 0.000 0.246 218 V C 1.002 177.314 176.094 0.362 0.000 1.049 218 V CA 1.562 63.926 62.300 0.107 0.000 1.024 218 V CB -0.270 31.625 31.823 0.118 0.000 0.648 218 V HN 0.872 nan 8.190 nan 0.000 0.447 219 N N -0.575 118.299 118.700 0.291 0.000 2.405 219 N HA 0.297 5.037 4.740 -0.001 0.000 0.299 219 N C 0.607 176.199 175.510 0.136 0.000 1.075 219 N CA -0.500 52.702 53.050 0.254 0.000 0.884 219 N CB 2.309 40.864 38.487 0.113 0.000 1.194 219 N HN 0.047 nan 8.380 nan 0.000 0.491 220 I N 1.882 122.413 120.570 -0.064 0.000 2.493 220 I HA -0.196 3.973 4.170 -0.001 0.000 0.254 220 I C 2.170 178.150 176.117 -0.230 0.000 1.160 220 I CA 1.510 62.525 61.300 -0.474 0.000 1.445 220 I CB -0.422 37.183 38.000 -0.658 0.000 1.086 220 I HN 0.677 nan 8.210 nan 0.000 0.433 221 T N -2.109 112.378 114.554 -0.111 0.000 2.821 221 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 221 T C 1.810 176.474 174.700 -0.060 0.000 1.046 221 T CA 1.363 63.417 62.100 -0.077 0.000 1.139 221 T CB -0.609 68.233 68.868 -0.043 0.000 0.871 221 T HN 0.448 nan 8.240 nan 0.000 0.454 222 Q N 0.566 120.352 119.800 -0.024 0.000 2.170 222 Q HA -0.020 4.319 4.340 -0.001 0.000 0.203 222 Q C 2.568 178.556 176.000 -0.021 0.000 0.976 222 Q CA 1.214 57.018 55.803 0.000 0.000 0.858 222 Q CB -0.448 28.323 28.738 0.056 0.000 0.907 222 Q HN 0.442 nan 8.270 nan 0.000 0.433 223 V N 0.731 120.613 119.914 -0.054 0.000 2.358 223 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 223 V C 2.062 178.105 176.094 -0.084 0.000 1.047 223 V CA 1.559 63.816 62.300 -0.072 0.000 1.035 223 V CB -0.416 31.315 31.823 -0.153 0.000 0.658 223 V HN 0.342 nan 8.190 nan 0.000 0.452 224 I N -0.130 120.376 120.570 -0.107 0.000 2.163 224 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 224 I C 2.567 178.620 176.117 -0.106 0.000 1.085 224 I CA 1.723 62.963 61.300 -0.099 0.000 1.347 224 I CB -0.430 37.511 38.000 -0.099 0.000 1.044 224 I HN 0.360 nan 8.210 nan 0.000 0.408 225 E N 0.401 120.527 120.200 -0.123 0.000 2.085 225 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 225 E C 2.138 178.578 176.600 -0.267 0.000 0.994 225 E CA 1.379 57.652 56.400 -0.212 0.000 0.801 225 E CB -0.229 29.340 29.700 -0.219 0.000 0.743 225 E HN 0.320 nan 8.360 nan 0.000 0.453 226 L N 1.051 122.196 121.223 -0.131 0.000 2.012 226 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 226 L C 2.067 178.915 176.870 -0.036 0.000 1.073 226 L CA 1.676 56.494 54.840 -0.037 0.000 0.748 226 L CB -0.359 41.721 42.059 0.034 0.000 0.891 226 L HN 0.111 nan 8.230 nan 0.000 0.431 227 L N -0.784 120.410 121.223 -0.048 0.000 2.141 227 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 227 L C 2.240 179.078 176.870 -0.054 0.000 1.094 227 L CA 1.300 56.118 54.840 -0.038 0.000 0.763 227 L CB -0.804 41.232 42.059 -0.039 0.000 0.908 227 L HN 0.352 nan 8.230 nan 0.000 0.437 228 D N 0.415 120.762 120.400 -0.088 0.000 2.097 228 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 228 D C 2.192 178.441 176.300 -0.085 0.000 0.984 228 D CA 1.380 55.326 54.000 -0.091 0.000 0.826 228 D CB -0.099 40.632 40.800 -0.115 0.000 0.973 228 D HN 0.160 nan 8.370 nan 0.000 0.460 229 G N 0.666 109.395 108.800 -0.119 0.000 2.505 229 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 229 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 229 G C 1.815 176.712 174.900 -0.005 0.000 1.145 229 G CA 1.069 46.156 45.100 -0.022 0.000 0.761 229 G HN 0.388 nan 8.290 nan 0.000 0.571 230 I N -0.205 120.354 120.570 -0.018 0.000 2.226 230 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 230 I C 2.845 178.930 176.117 -0.052 0.000 1.100 230 I CA 1.196 62.474 61.300 -0.037 0.000 1.374 230 I CB -0.216 37.772 38.000 -0.019 0.000 1.057 230 I HN 0.095 nan 8.210 nan 0.000 0.413 231 R N 0.257 120.732 120.500 -0.042 0.000 2.075 231 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 231 R C 2.285 178.559 176.300 -0.043 0.000 1.126 231 R CA 1.982 58.057 56.100 -0.041 0.000 0.963 231 R CB -0.192 30.086 30.300 -0.036 0.000 0.858 231 R HN 0.275 nan 8.270 nan 0.000 0.435 232 T N -0.289 114.242 114.554 -0.039 0.000 2.701 232 T HA -0.138 4.212 4.350 -0.001 0.000 0.263 232 T C 1.788 176.463 174.700 -0.041 0.000 1.040 232 T CA 1.404 63.483 62.100 -0.034 0.000 1.147 232 T CB -0.295 68.558 68.868 -0.024 0.000 0.865 232 T HN 0.384 nan 8.240 nan 0.000 0.426 233 C N 1.888 121.159 119.300 -0.049 0.000 2.460 233 C HA 0.318 4.778 4.460 -0.001 0.000 0.291 233 C C 1.924 176.851 174.990 -0.104 0.000 1.493 233 C CA 0.477 59.450 59.018 -0.075 0.000 1.748 233 C CB -2.188 25.497 27.740 -0.091 0.000 1.656 233 C HN 0.830 nan 8.230 nan 0.000 0.576 234 E N -0.562 119.585 120.200 -0.088 0.000 2.660 234 E HA -0.265 4.085 4.350 -0.001 0.000 0.260 234 E C 0.056 176.573 176.600 -0.139 0.000 1.122 234 E CA 1.211 57.557 56.400 -0.089 0.000 0.755 234 E CB -2.455 27.206 29.700 -0.065 0.000 1.345 234 E HN 0.828 nan 8.360 nan 0.000 0.421 235 L N -1.281 119.816 121.223 -0.210 0.000 2.456 235 L HA 0.527 4.867 4.340 -0.001 0.000 0.272 235 L C 1.450 178.207 176.870 -0.188 0.000 1.189 235 L CA 0.256 54.870 54.840 -0.377 0.000 0.846 235 L CB 1.371 43.114 42.059 -0.528 0.000 1.111 235 L HN 0.494 nan 8.230 nan 0.000 0.475 236 A N 6.050 128.811 122.820 -0.098 0.000 3.056 236 A HA 0.508 4.827 4.320 -0.001 0.000 0.274 236 A C -0.247 177.443 177.584 0.176 0.000 1.661 236 A CA -0.218 51.870 52.037 0.085 0.000 1.363 236 A CB -0.730 18.363 19.000 0.155 0.000 1.139 236 A HN 0.589 nan 8.150 nan 0.000 0.598 237 L N 1.497 122.778 121.223 0.098 0.000 2.342 237 L HA 0.373 4.712 4.340 -0.001 0.000 0.276 237 L C 0.372 177.290 176.870 0.080 0.000 0.997 237 L CA -0.369 54.552 54.840 0.135 0.000 0.838 237 L CB 2.024 44.164 42.059 0.134 0.000 1.224 237 L HN 0.456 nan 8.230 nan 0.000 0.416 238 S N 2.886 118.635 115.700 0.082 0.000 2.438 238 S HA 0.231 4.700 4.470 -0.001 0.000 0.293 238 S C -0.251 174.381 174.600 0.054 0.000 1.141 238 S CA -0.592 57.641 58.200 0.054 0.000 1.080 238 S CB 0.930 64.159 63.200 0.049 0.000 0.978 238 S HN 0.716 nan 8.310 nan 0.000 0.479 239 C N 5.742 125.065 119.300 0.039 0.000 2.482 239 C HA 0.425 4.885 4.460 -0.001 0.000 0.378 239 C C 1.307 176.316 174.990 0.032 0.000 1.284 239 C CA -0.206 58.834 59.018 0.037 0.000 1.826 239 C CB -1.169 26.584 27.740 0.023 0.000 2.473 239 C HN 1.052 nan 8.230 nan 0.000 0.562 240 E N 2.606 122.829 120.200 0.038 0.000 2.201 240 E HA 0.108 4.457 4.350 -0.001 0.000 0.193 240 E C 0.085 176.704 176.600 0.032 0.000 0.957 240 E CA 0.413 56.833 56.400 0.034 0.000 0.858 240 E CB 0.419 30.142 29.700 0.038 0.000 0.816 240 E HN 0.651 nan 8.360 nan 0.000 0.475 241 K N 0.706 121.128 120.400 0.036 0.000 2.542 241 K HA 0.446 4.765 4.320 -0.001 0.000 0.259 241 K C -1.786 174.841 176.600 0.044 0.000 0.932 241 K CA -0.367 55.943 56.287 0.038 0.000 0.820 241 K CB 1.879 34.404 32.500 0.041 0.000 1.345 241 K HN -0.124 nan 8.250 nan 0.000 0.432 242 I N 2.194 122.792 120.570 0.046 0.000 2.447 242 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 242 I C -0.828 175.352 176.117 0.105 0.000 1.023 242 I CA -0.502 60.838 61.300 0.066 0.000 1.083 242 I CB 2.154 40.169 38.000 0.025 0.000 1.245 242 I HN 0.427 nan 8.210 nan 0.000 0.434 243 S N 4.770 120.554 115.700 0.139 0.000 2.548 243 S HA 0.489 4.958 4.470 -0.001 0.000 0.286 243 S C -0.984 173.698 174.600 0.136 0.000 1.098 243 S CA -0.903 57.373 58.200 0.126 0.000 0.930 243 S CB 2.094 65.337 63.200 0.071 0.000 1.070 243 S HN 0.498 nan 8.310 nan 0.000 0.480 244 E N 1.031 121.289 120.200 0.097 0.000 2.179 244 E HA 0.531 4.880 4.350 -0.001 0.000 0.275 244 E C -1.222 175.365 176.600 -0.023 0.000 0.945 244 E CA -0.890 55.498 56.400 -0.021 0.000 0.792 244 E CB 1.703 31.390 29.700 -0.022 0.000 1.125 244 E HN 0.222 nan 8.360 nan 0.000 0.397 245 V N 4.303 124.178 119.914 -0.066 0.000 2.328 245 V HA 0.298 4.418 4.120 -0.001 0.000 0.278 245 V C -0.396 175.658 176.094 -0.067 0.000 1.021 245 V CA -0.539 61.734 62.300 -0.045 0.000 0.838 245 V CB 0.417 32.220 31.823 -0.034 0.000 0.999 245 V HN 0.565 nan 8.190 nan 0.000 0.447 246 I N 5.480 126.027 120.570 -0.039 0.000 2.362 246 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 246 I C -0.278 175.827 176.117 -0.020 0.000 0.994 246 I CA -0.390 60.885 61.300 -0.043 0.000 1.158 246 I CB 1.922 39.908 38.000 -0.023 0.000 1.315 246 I HN 0.269 nan 8.210 nan 0.000 0.451 247 V N 6.981 126.874 119.914 -0.036 0.000 2.370 247 V HA 0.483 4.603 4.120 -0.001 0.000 0.283 247 V C -0.020 176.075 176.094 0.003 0.000 1.023 247 V CA -0.664 61.632 62.300 -0.006 0.000 0.857 247 V CB 1.570 33.384 31.823 -0.016 0.000 0.985 247 V HN 0.638 nan 8.190 nan 0.000 0.443 248 R N 3.097 123.631 120.500 0.056 0.000 2.360 248 R HA 0.427 4.767 4.340 -0.001 0.000 0.318 248 R C -1.047 175.345 176.300 0.153 0.000 0.950 248 R CA -0.617 55.520 56.100 0.061 0.000 0.837 248 R CB 0.943 31.275 30.300 0.053 0.000 1.165 248 R HN 0.662 nan 8.270 nan 0.000 0.458 249 D N 2.892 123.345 120.400 0.090 0.000 2.341 249 D HA 0.113 4.753 4.640 -0.001 0.000 0.245 249 D C -0.717 175.665 176.300 0.137 0.000 1.106 249 D CA 0.456 54.547 54.000 0.152 0.000 0.905 249 D CB 0.572 41.418 40.800 0.076 0.000 1.202 249 D HN 0.307 nan 8.370 nan 0.000 0.426 250 W N 0.843 122.148 121.300 0.007 0.000 2.689 250 W HA 0.436 5.096 4.660 -0.000 0.000 0.340 250 W C -0.568 175.958 176.519 0.012 0.000 1.060 250 W CA -0.919 56.431 57.345 0.008 0.000 1.218 250 W CB 0.966 30.431 29.460 0.009 0.000 1.410 250 W HN 0.084 nan 8.180 nan 0.000 0.528 251 L N 3.594 124.935 121.223 0.197 0.000 2.282 251 L HA 0.762 5.101 4.340 -0.001 0.000 0.288 251 L C -1.066 175.913 176.870 0.183 0.000 1.033 251 L CA -0.784 54.138 54.840 0.137 0.000 0.807 251 L CB 1.026 43.117 42.059 0.052 0.000 1.209 251 L HN 0.176 nan 8.230 nan 0.000 0.423 252 V N 5.090 125.092 119.914 0.145 0.000 2.524 252 V HA 0.648 4.767 4.120 -0.001 0.000 0.297 252 V C -0.590 175.551 176.094 0.079 0.000 1.035 252 V CA -0.373 62.001 62.300 0.123 0.000 0.867 252 V CB 1.418 33.310 31.823 0.115 0.000 1.004 252 V HN 1.069 nan 8.190 nan 0.000 0.426 253 C N 2.787 122.126 119.300 0.065 0.000 3.320 253 C HA 0.702 5.161 4.460 -0.001 0.000 0.335 253 C C 0.033 175.046 174.990 0.039 0.000 1.430 253 C CA -1.311 57.736 59.018 0.047 0.000 1.271 253 C CB 0.650 28.416 27.740 0.042 0.000 1.609 253 C HN 0.754 nan 8.230 nan 0.000 0.457 310 A N 5.862 128.754 122.820 0.119 0.000 2.485 310 A HA 1.002 5.321 4.320 -0.001 0.000 0.285 310 A C -0.677 177.062 177.584 0.259 0.000 1.045 310 A CA -0.430 51.739 52.037 0.220 0.000 0.792 310 A CB 1.722 20.856 19.000 0.224 0.000 1.307 310 A HN 1.222 nan 8.150 nan 0.000 0.406 311 R N 1.193 121.809 120.500 0.193 0.000 2.709 311 R HA 0.662 5.001 4.340 -0.001 0.000 0.270 311 R C -3.421 172.462 176.300 -0.696 0.000 1.038 311 R CA -1.628 54.325 56.100 -0.245 0.000 0.872 311 R CB 0.781 30.984 30.300 -0.162 0.000 1.259 311 R HN 0.328 nan 8.270 nan 0.000 0.473 312 P HA -0.021 nan 4.420 nan 0.000 0.268 312 P C 0.051 177.082 177.300 -0.447 0.000 1.208 312 P CA -0.512 61.958 63.100 -1.051 0.000 0.777 312 P CB 0.437 31.625 31.700 -0.854 0.000 0.875 313 V N -1.395 118.351 119.914 -0.280 0.000 2.963 313 V HA 0.207 4.326 4.120 -0.001 0.000 0.306 313 V C 1.840 177.853 176.094 -0.135 0.000 1.077 313 V CA 0.854 63.069 62.300 -0.142 0.000 1.124 313 V CB -0.822 30.958 31.823 -0.072 0.000 0.987 313 V HN 0.736 nan 8.190 nan 0.000 0.487 314 H N 0.554 119.569 119.070 -0.092 0.000 2.326 314 H HA 0.110 4.666 4.556 -0.001 0.000 0.301 314 H C 1.397 176.687 175.328 -0.064 0.000 1.081 314 H CA 1.623 57.625 56.048 -0.077 0.000 1.334 314 H CB -0.718 29.012 29.762 -0.054 0.000 1.385 314 H HN 1.596 nan 8.280 nan 0.000 0.504 315 W N 1.060 122.331 121.300 -0.048 0.000 2.422 315 W HA 0.695 5.355 4.660 -0.001 0.000 0.349 315 W C 0.404 176.895 176.519 -0.047 0.000 1.062 315 W CA -0.462 56.860 57.345 -0.037 0.000 1.497 315 W CB -1.298 28.151 29.460 -0.018 0.000 1.407 315 W HN 1.084 nan 8.180 nan 0.000 0.393 316 Q N 4.980 124.745 119.800 -0.058 0.000 2.347 316 Q HA 0.616 4.956 4.340 -0.001 0.000 0.262 316 Q C -1.325 174.630 176.000 -0.076 0.000 0.980 316 Q CA -1.560 54.201 55.803 -0.070 0.000 0.867 316 Q CB 0.452 29.143 28.738 -0.078 0.000 1.242 316 Q HN 0.740 nan 8.270 nan 0.000 0.453 317 P HA 0.277 nan 4.420 nan 0.000 0.264 317 P C 0.406 177.623 177.300 -0.138 0.000 1.183 317 P CA 0.436 63.448 63.100 -0.145 0.000 0.763 317 P CB 0.735 32.275 31.700 -0.266 0.000 0.807 318 G N 0.946 109.684 108.800 -0.104 0.000 2.509 318 G HA2 0.158 4.118 3.960 -0.001 0.000 0.269 318 G HA3 0.158 4.118 3.960 -0.001 0.000 0.269 318 G C -0.444 174.408 174.900 -0.080 0.000 1.416 318 G CA -0.495 44.567 45.100 -0.062 0.000 1.052 318 G HN 0.754 nan 8.290 nan 0.000 0.542 319 H N -1.322 117.671 119.070 -0.127 0.000 3.038 319 H HA 0.193 4.749 4.556 -0.000 0.000 0.338 319 H C 1.511 176.749 175.328 -0.151 0.000 1.041 319 H CA 1.297 57.240 56.048 -0.174 0.000 1.394 319 H CB 0.958 30.611 29.762 -0.182 0.000 1.357 319 H HN 0.469 nan 8.280 nan 0.000 0.600 320 T N 1.563 115.562 114.554 -0.925 0.000 3.311 320 T HA 0.618 4.967 4.350 -0.001 0.000 0.239 320 T C 0.326 174.453 174.700 -0.955 0.000 0.976 320 T CA 0.172 61.911 62.100 -0.601 0.000 1.283 320 T CB -0.085 68.659 68.868 -0.207 0.000 1.113 320 T HN 0.773 nan 8.240 nan 0.000 0.392 321 A N 0.106 122.267 122.820 -1.098 0.000 2.608 321 A HA 0.667 4.987 4.320 -0.001 0.000 0.292 321 A C -1.832 175.354 177.584 -0.662 0.000 1.066 321 A CA -1.037 50.481 52.037 -0.867 0.000 0.676 321 A CB 0.492 18.704 19.000 -1.313 0.000 1.277 321 A HN 0.338 nan 8.150 nan 0.000 0.413 322 F N 0.333 120.190 119.950 -0.154 0.000 2.385 322 F HA 0.621 5.148 4.527 -0.001 0.000 0.336 322 F C 0.223 175.954 175.800 -0.116 0.000 1.100 322 F CA -0.313 57.647 58.000 -0.067 0.000 1.116 322 F CB 1.259 40.259 39.000 -0.001 0.000 1.166 322 F HN 0.304 nan 8.300 nan 0.000 0.511 323 L N 3.925 125.216 121.223 0.114 0.000 2.319 323 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 323 L C -1.020 175.906 176.870 0.094 0.000 1.005 323 L CA -0.878 54.007 54.840 0.074 0.000 0.828 323 L CB 1.496 43.586 42.059 0.052 0.000 1.227 323 L HN 0.299 nan 8.230 nan 0.000 0.415 324 V N 3.114 123.083 119.914 0.090 0.000 2.417 324 V HA 0.314 4.433 4.120 -0.001 0.000 0.291 324 V C 0.024 176.162 176.094 0.073 0.000 1.024 324 V CA -0.734 61.613 62.300 0.078 0.000 0.861 324 V CB 1.804 33.672 31.823 0.075 0.000 0.985 324 V HN 0.629 nan 8.190 nan 0.000 0.436 325 K N 5.614 126.053 120.400 0.064 0.000 2.292 325 K HA 0.604 4.924 4.320 -0.001 0.000 0.270 325 K C -1.218 175.422 176.600 0.066 0.000 1.062 325 K CA -0.440 55.884 56.287 0.062 0.000 0.916 325 K CB 0.594 33.126 32.500 0.054 0.000 1.166 325 K HN 0.636 nan 8.250 nan 0.000 0.458 326 L N 4.158 125.429 121.223 0.081 0.000 2.317 326 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 326 L C -0.029 176.904 176.870 0.105 0.000 1.024 326 L CA -0.887 54.011 54.840 0.096 0.000 0.810 326 L CB 1.720 43.852 42.059 0.121 0.000 1.240 326 L HN 0.541 nan 8.230 nan 0.000 0.427 327 R N 2.615 123.177 120.500 0.103 0.000 2.561 327 R HA 0.331 4.670 4.340 -0.001 0.000 0.297 327 R C -0.828 175.550 176.300 0.130 0.000 0.969 327 R CA -0.856 55.307 56.100 0.105 0.000 0.879 327 R CB 1.863 32.209 30.300 0.077 0.000 1.178 327 R HN 0.504 nan 8.270 nan 0.000 0.445 328 K N 3.239 123.724 120.400 0.142 0.000 2.379 328 K HA 0.227 4.546 4.320 -0.001 0.000 0.284 328 K C -0.963 175.711 176.600 0.123 0.000 1.044 328 K CA -0.249 56.136 56.287 0.163 0.000 0.974 328 K CB 0.938 33.496 32.500 0.097 0.000 0.962 328 K HN 0.298 nan 8.250 nan 0.000 0.474 329 V N 0.000 119.985 119.914 0.118 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 329 V CA 0.000 62.326 62.300 0.043 0.000 1.235 329 V CB 0.000 31.852 31.823 0.049 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556