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 2q4l_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSPELRKDPV TNRWVIFSPX XXXXXTDFKS XXXXXXXXXX XSCPFCIXXX DATA SEQUENCE XECAPELFRV PDHDPNWKLR VIENLYPALS RNLETXXXXX XXXXXRTIVG DATA SEQUENCE FGFHDVVIES PVHSIQLSDI DPVGIGDILI AYKKRINQIA QHDSINYIQV DATA SEQUENCE FKNQGASAGA SMSHSHSQMM ALPVVPPTVS SRLDGTKDYF EETGKCCLCE DATA SEQUENCE AKSKHFVIDE SSHFVSVAPF AATYPFEIWI IPKDHSSHFH HLDDVKAVDL DATA SEQUENCE GGLLKLMLQK IAKQLNDPPY NYMIHTSPLK VTESQLPYTH WFLQIVPQLS DATA SEQUENCE GVGGFEIGTG CYINPVFPED VAKVMREVSL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.137 176.000 0.228 0.000 1.003 21 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 21 Q CB 0.000 28.619 28.738 -0.198 0.000 1.108 22 S N 0.831 116.618 115.700 0.145 0.000 2.592 22 S HA 0.538 5.007 4.470 -0.001 0.000 0.271 22 S C -2.484 172.259 174.600 0.239 0.000 1.326 22 S CA -0.856 57.432 58.200 0.147 0.000 1.024 22 S CB 0.620 63.868 63.200 0.079 0.000 0.921 22 S HN 0.394 nan 8.310 nan 0.000 0.527 23 P HA 0.102 nan 4.420 nan 0.000 0.263 23 P C -0.580 176.842 177.300 0.204 0.000 1.175 23 P CA 0.452 63.647 63.100 0.159 0.000 0.761 23 P CB 0.174 31.912 31.700 0.064 0.000 0.794 24 E N 3.063 123.424 120.200 0.267 0.000 2.404 24 E HA 0.166 4.515 4.350 -0.001 0.000 0.298 24 E C -1.048 175.743 176.600 0.318 0.000 0.908 24 E CA -0.543 56.023 56.400 0.278 0.000 0.808 24 E CB 0.520 30.424 29.700 0.341 0.000 1.380 24 E HN 0.168 nan 8.360 nan 0.000 0.392 25 L N 3.405 124.764 121.223 0.227 0.000 2.456 25 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 25 L C 0.507 177.675 176.870 0.497 0.000 1.189 25 L CA 0.807 55.824 54.840 0.294 0.000 0.846 25 L CB 0.165 42.282 42.059 0.097 0.000 1.111 25 L HN 0.656 nan 8.230 nan 0.000 0.475 26 R N 2.159 122.980 120.500 0.535 0.000 2.698 26 R HA 0.551 4.891 4.340 -0.001 0.000 0.275 26 R C -0.962 175.469 176.300 0.218 0.000 1.001 26 R CA -0.951 55.353 56.100 0.340 0.000 0.896 26 R CB 2.989 33.148 30.300 -0.236 0.000 1.218 26 R HN 0.459 nan 8.270 nan 0.000 0.462 27 K N 1.396 121.764 120.400 -0.054 0.000 2.464 27 K HA 0.270 4.590 4.320 -0.001 0.000 0.253 27 K C -1.717 174.829 176.600 -0.091 0.000 0.933 27 K CA -0.603 55.484 56.287 -0.334 0.000 0.801 27 K CB 2.215 33.969 32.500 -1.243 0.000 1.271 27 K HN 0.604 nan 8.250 nan 0.000 0.430 28 D N 3.517 123.890 120.400 -0.045 0.000 2.575 28 D HA 0.301 4.941 4.640 -0.001 0.000 0.236 28 D C -2.074 174.197 176.300 -0.048 0.000 1.075 28 D CA -2.322 51.687 54.000 0.014 0.000 0.860 28 D CB 2.453 43.364 40.800 0.186 0.000 1.475 28 D HN 0.189 nan 8.370 nan 0.000 0.474 29 P HA -0.113 nan 4.420 nan 0.000 0.215 29 P C 1.697 178.996 177.300 -0.002 0.000 1.153 29 P CA 0.591 63.642 63.100 -0.082 0.000 0.853 29 P CB 0.385 31.977 31.700 -0.180 0.000 0.788 30 V N 0.101 120.024 119.914 0.014 0.000 2.250 30 V HA -0.304 3.816 4.120 -0.001 0.000 0.250 30 V C 2.534 178.661 176.094 0.055 0.000 1.060 30 V CA 2.933 65.244 62.300 0.018 0.000 1.030 30 V CB -1.949 29.802 31.823 -0.119 0.000 0.643 30 V HN 0.332 nan 8.190 nan 0.000 0.445 31 T N -3.162 111.451 114.554 0.098 0.000 3.043 31 T HA -0.032 4.318 4.350 -0.001 0.000 0.263 31 T C 1.157 175.881 174.700 0.039 0.000 1.094 31 T CA 0.788 62.936 62.100 0.080 0.000 1.127 31 T CB -0.476 68.454 68.868 0.103 0.000 0.905 31 T HN 0.462 nan 8.240 nan 0.000 0.490 32 N N 1.812 120.518 118.700 0.011 0.000 2.740 32 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 32 N C -0.224 175.264 175.510 -0.037 0.000 1.062 32 N CA 1.163 54.201 53.050 -0.020 0.000 0.704 32 N CB -1.167 37.328 38.487 0.014 0.000 0.968 32 N HN 1.000 nan 8.380 nan 0.000 0.547 33 R N -1.929 118.526 120.500 -0.074 0.000 2.709 33 R HA 0.407 4.747 4.340 -0.001 0.000 0.270 33 R C -1.203 175.057 176.300 -0.067 0.000 1.038 33 R CA -1.009 55.065 56.100 -0.044 0.000 0.872 33 R CB 0.209 30.549 30.300 0.068 0.000 1.259 33 R HN 0.034 nan 8.270 nan 0.000 0.473 34 W N 1.102 122.446 121.300 0.073 0.000 2.237 34 W HA 0.562 5.221 4.660 -0.001 0.000 0.335 34 W C 0.136 176.678 176.519 0.039 0.000 1.230 34 W CA -0.239 57.147 57.345 0.068 0.000 1.253 34 W CB 1.192 30.696 29.460 0.074 0.000 1.129 34 W HN 0.330 nan 8.180 nan 0.000 0.590 35 V N 4.171 124.243 119.914 0.262 0.000 2.823 35 V HA 0.556 4.676 4.120 -0.001 0.000 0.312 35 V C -0.632 175.434 176.094 -0.048 0.000 1.072 35 V CA -1.298 61.019 62.300 0.028 0.000 0.937 35 V CB 1.682 33.388 31.823 -0.194 0.000 1.013 35 V HN 0.426 nan 8.190 nan 0.000 0.430 36 I N 5.201 125.671 120.570 -0.165 0.000 2.385 36 I HA 0.411 4.581 4.170 -0.001 0.000 0.294 36 I C -1.183 174.650 176.117 -0.473 0.000 0.988 36 I CA -0.195 60.997 61.300 -0.180 0.000 1.265 36 I CB 1.368 39.298 38.000 -0.116 0.000 1.388 36 I HN 0.475 nan 8.210 nan 0.000 0.480 37 F N 3.661 123.511 119.950 -0.167 0.000 2.460 37 F HA 0.393 4.920 4.527 0.000 0.000 0.341 37 F C 0.011 175.614 175.800 -0.328 0.000 1.130 37 F CA -0.312 57.448 58.000 -0.399 0.000 0.962 37 F CB 1.738 40.334 39.000 -0.674 0.000 1.171 37 F HN 0.213 nan 8.300 nan 0.000 0.436 38 S N 4.974 120.592 115.700 -0.135 0.000 2.511 38 S HA 0.343 4.813 4.470 -0.001 0.000 0.233 38 S C -2.533 172.049 174.600 -0.031 0.000 1.104 38 S CA -0.877 57.294 58.200 -0.050 0.000 1.129 38 S CB 1.402 64.576 63.200 -0.044 0.000 1.159 38 S HN 0.313 nan 8.310 nan 0.000 0.451 47 D N -0.923 119.586 120.400 0.182 0.000 2.153 47 D HA 0.319 4.958 4.640 -0.001 0.000 0.388 47 D C -0.506 175.853 176.300 0.098 0.000 1.014 47 D CA -0.092 53.996 54.000 0.146 0.000 0.906 47 D CB 0.337 41.252 40.800 0.192 0.000 1.552 47 D HN 0.313 nan 8.370 nan 0.000 0.522 48 F N 2.156 122.072 119.950 -0.057 0.000 2.379 48 F HA 0.398 4.924 4.527 -0.000 0.000 0.332 48 F C 1.357 177.098 175.800 -0.099 0.000 1.096 48 F CA -0.362 57.580 58.000 -0.097 0.000 1.105 48 F CB 1.306 40.189 39.000 -0.195 0.000 1.189 48 F HN -0.191 nan 8.300 nan 0.000 0.515 49 K N -0.469 119.960 120.400 0.048 0.000 2.092 49 K HA 0.725 5.045 4.320 -0.001 0.000 0.256 49 K C -0.309 176.305 176.600 0.023 0.000 1.041 49 K CA -0.844 55.453 56.287 0.016 0.000 1.070 49 K CB 0.677 33.168 32.500 -0.015 0.000 1.707 49 K HN 0.445 nan 8.250 nan 0.000 0.750 63 C N 0.152 119.311 119.300 -0.235 0.000 3.154 63 C HA 0.818 5.278 4.460 -0.001 0.000 0.312 63 C C -2.134 172.858 174.990 0.002 0.000 1.349 63 C CA -1.962 57.000 59.018 -0.092 0.000 1.518 63 C CB 1.200 28.954 27.740 0.024 0.000 1.934 63 C HN 0.732 nan 8.230 nan 0.000 0.462 64 P HA 0.034 nan 4.420 nan 0.000 0.261 64 P C 0.186 177.667 177.300 0.301 0.000 1.297 64 P CA 0.972 64.177 63.100 0.175 0.000 0.757 64 P CB -0.391 31.424 31.700 0.191 0.000 1.149 65 F N -1.580 118.271 119.950 -0.164 0.000 2.767 65 F HA 0.180 4.706 4.527 -0.001 0.000 0.323 65 F C 1.605 177.391 175.800 -0.024 0.000 1.091 65 F CA -0.739 57.184 58.000 -0.129 0.000 1.192 65 F CB -0.342 38.569 39.000 -0.148 0.000 1.056 65 F HN -0.079 nan 8.300 nan 0.000 0.571 66 C N 2.009 121.311 119.300 0.004 0.000 2.580 66 C HA 0.414 4.873 4.460 -0.001 0.000 0.371 66 C C 1.457 176.577 174.990 0.218 0.000 1.308 66 C CA -1.325 57.764 59.018 0.118 0.000 2.428 66 C CB -0.098 27.672 27.740 0.051 0.000 2.529 66 C HN 0.339 nan 8.230 nan 0.000 0.657 73 C N 1.822 120.975 119.300 -0.244 0.000 2.422 73 C HA 0.811 5.270 4.460 -0.001 0.000 0.364 73 C C 1.151 175.993 174.990 -0.246 0.000 1.251 73 C CA -0.113 58.693 59.018 -0.355 0.000 2.441 73 C CB 0.678 28.035 27.740 -0.638 0.000 2.393 73 C HN 0.523 nan 8.230 nan 0.000 0.606 74 A N 2.049 124.737 122.820 -0.221 0.000 2.366 74 A HA 0.452 4.771 4.320 -0.001 0.000 0.250 74 A C -2.316 175.153 177.584 -0.192 0.000 1.099 74 A CA -0.651 51.280 52.037 -0.177 0.000 0.794 74 A CB -0.890 18.017 19.000 -0.155 0.000 1.056 74 A HN 0.755 nan 8.150 nan 0.000 0.499 75 P HA -0.015 nan 4.420 nan 0.000 0.261 75 P C -0.260 176.935 177.300 -0.174 0.000 1.165 75 P CA 0.643 63.657 63.100 -0.144 0.000 0.759 75 P CB 0.288 31.928 31.700 -0.100 0.000 0.772 76 E N 2.564 122.647 120.200 -0.196 0.000 2.343 76 E HA 0.145 4.495 4.350 -0.001 0.000 0.269 76 E C 0.510 177.006 176.600 -0.172 0.000 1.047 76 E CA -0.470 55.790 56.400 -0.235 0.000 0.874 76 E CB 0.466 29.999 29.700 -0.279 0.000 1.033 76 E HN 0.352 nan 8.360 nan 0.000 0.409 77 L N 3.466 124.566 121.223 -0.205 0.000 2.286 77 L HA 0.263 4.602 4.340 -0.001 0.000 0.203 77 L C 0.279 177.186 176.870 0.063 0.000 1.068 77 L CA 0.192 54.977 54.840 -0.092 0.000 0.811 77 L CB -0.044 41.930 42.059 -0.141 0.000 0.989 77 L HN 0.566 nan 8.230 nan 0.000 0.467 78 F N -0.769 119.110 119.950 -0.120 0.000 2.900 78 F HA 0.548 5.075 4.527 -0.001 0.000 0.321 78 F C -0.878 174.844 175.800 -0.130 0.000 1.160 78 F CA -1.726 56.210 58.000 -0.108 0.000 0.890 78 F CB 0.840 39.800 39.000 -0.067 0.000 1.334 78 F HN -0.068 nan 8.300 nan 0.000 0.459 79 R N 0.432 121.065 120.500 0.222 0.000 2.962 79 R HA 0.969 5.309 4.340 -0.001 0.000 0.256 79 R C -2.242 174.207 176.300 0.249 0.000 1.199 79 R CA -1.240 54.906 56.100 0.078 0.000 1.012 79 R CB 1.932 32.170 30.300 -0.104 0.000 1.289 79 R HN 0.667 nan 8.270 nan 0.000 0.462 80 V N 1.036 121.069 119.914 0.198 0.000 2.655 80 V HA 0.377 4.496 4.120 -0.001 0.000 0.301 80 V C -2.503 173.704 176.094 0.189 0.000 1.082 80 V CA -1.807 60.604 62.300 0.186 0.000 0.899 80 V CB 2.045 33.971 31.823 0.173 0.000 1.014 80 V HN 0.696 nan 8.190 nan 0.000 0.429 81 P HA 0.083 nan 4.420 nan 0.000 0.273 81 P C -0.316 177.062 177.300 0.130 0.000 1.250 81 P CA -0.242 62.928 63.100 0.117 0.000 0.793 81 P CB 0.480 32.236 31.700 0.094 0.000 1.011 82 D N 0.952 121.415 120.400 0.104 0.000 2.488 82 D HA -0.154 4.485 4.640 -0.001 0.000 0.238 82 D C 0.889 177.294 176.300 0.175 0.000 1.138 82 D CA 0.621 54.691 54.000 0.116 0.000 0.873 82 D CB 0.135 40.978 40.800 0.072 0.000 1.183 82 D HN 0.560 nan 8.370 nan 0.000 0.458 83 H N 2.050 121.147 119.070 0.044 0.000 3.012 83 H HA -0.264 4.292 4.556 -0.001 0.000 0.292 83 H C -0.569 174.787 175.328 0.046 0.000 1.074 83 H CA 1.292 57.357 56.048 0.028 0.000 1.187 83 H CB -0.769 29.003 29.762 0.017 0.000 1.329 83 H HN 0.488 nan 8.280 nan 0.000 0.343 84 D N 0.530 121.049 120.400 0.198 0.000 2.325 84 D HA 0.116 4.756 4.640 -0.001 0.000 0.251 84 D C -1.439 174.988 176.300 0.212 0.000 1.196 84 D CA -1.893 52.219 54.000 0.187 0.000 0.866 84 D CB 1.152 42.044 40.800 0.153 0.000 1.101 84 D HN 0.158 nan 8.370 nan 0.000 0.476 85 P HA -0.072 nan 4.420 nan 0.000 0.218 85 P C -0.279 177.178 177.300 0.261 0.000 1.148 85 P CA 0.958 64.197 63.100 0.231 0.000 0.822 85 P CB 0.100 31.892 31.700 0.154 0.000 0.784 86 N N 0.529 119.323 118.700 0.157 0.000 3.303 86 N HA 0.026 4.765 4.740 -0.001 0.000 0.304 86 N C -0.144 175.417 175.510 0.084 0.000 1.302 86 N CA -0.570 52.515 53.050 0.058 0.000 1.213 86 N CB -0.105 38.403 38.487 0.034 0.000 1.481 86 N HN 0.323 nan 8.380 nan 0.000 0.546 87 W N 0.844 122.155 121.300 0.019 0.000 2.251 87 W HA 0.325 4.985 4.660 -0.001 0.000 0.329 87 W C 0.112 176.645 176.519 0.022 0.000 1.234 87 W CA -0.586 56.770 57.345 0.018 0.000 1.228 87 W CB 0.640 30.103 29.460 0.005 0.000 1.135 87 W HN -0.022 nan 8.180 nan 0.000 0.576 88 K N 2.252 122.804 120.400 0.254 0.000 2.172 88 K HA 0.096 4.416 4.320 -0.001 0.000 0.203 88 K C 0.668 177.475 176.600 0.345 0.000 1.040 88 K CA 0.696 57.054 56.287 0.119 0.000 0.974 88 K CB -0.500 32.055 32.500 0.091 0.000 0.857 88 K HN 0.606 nan 8.250 nan 0.000 0.464 89 L N -1.030 120.463 121.223 0.450 0.000 2.277 89 L HA 0.663 5.003 4.340 -0.001 0.000 0.254 89 L C -0.932 176.052 176.870 0.191 0.000 1.044 89 L CA -1.007 54.056 54.840 0.371 0.000 0.842 89 L CB 1.801 43.947 42.059 0.146 0.000 1.422 89 L HN 0.178 nan 8.230 nan 0.000 0.422 90 R N 0.024 120.484 120.500 -0.067 0.000 2.664 90 R HA 0.711 5.051 4.340 -0.001 0.000 0.260 90 R C -1.774 174.309 176.300 -0.363 0.000 1.062 90 R CA -0.714 55.184 56.100 -0.338 0.000 0.902 90 R CB 1.455 31.351 30.300 -0.672 0.000 1.258 90 R HN 1.001 nan 8.270 nan 0.000 0.465 91 V N 0.809 120.404 119.914 -0.532 0.000 2.448 91 V HA 0.807 4.927 4.120 -0.001 0.000 0.295 91 V C 0.100 175.956 176.094 -0.397 0.000 1.025 91 V CA -0.632 61.387 62.300 -0.469 0.000 0.859 91 V CB 1.162 32.590 31.823 -0.659 0.000 0.988 91 V HN 0.822 nan 8.190 nan 0.000 0.431 92 I N 0.763 121.169 120.570 -0.273 0.000 3.108 92 I HA 0.718 4.888 4.170 -0.001 0.000 0.312 92 I C -0.042 175.978 176.117 -0.161 0.000 1.095 92 I CA -0.990 60.169 61.300 -0.235 0.000 1.000 92 I CB 2.233 40.072 38.000 -0.267 0.000 1.229 92 I HN 0.615 nan 8.210 nan 0.000 0.454 93 E N 2.157 122.274 120.200 -0.139 0.000 2.408 93 E HA 0.046 4.396 4.350 -0.001 0.000 0.259 93 E C -0.519 176.008 176.600 -0.122 0.000 1.110 93 E CA -0.297 56.043 56.400 -0.100 0.000 0.929 93 E CB 0.431 30.083 29.700 -0.081 0.000 0.971 93 E HN 0.473 nan 8.360 nan 0.000 0.438 94 N N 2.444 121.057 118.700 -0.145 0.000 2.414 94 N HA -0.017 4.722 4.740 -0.001 0.000 0.256 94 N C 0.622 176.022 175.510 -0.184 0.000 1.029 94 N CA -0.182 52.735 53.050 -0.221 0.000 0.948 94 N CB 1.046 39.199 38.487 -0.556 0.000 1.102 94 N HN 0.369 nan 8.380 nan 0.000 0.496 95 L N 5.223 126.337 121.223 -0.181 0.000 2.151 95 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 95 L C -0.284 176.221 176.870 -0.608 0.000 1.084 95 L CA 1.875 56.493 54.840 -0.371 0.000 0.764 95 L CB -0.541 41.298 42.059 -0.366 0.000 0.891 95 L HN 0.587 nan 8.230 nan 0.000 0.435 96 Y N 0.256 120.525 120.300 -0.052 0.000 2.662 96 Y HA 0.386 4.936 4.550 -0.001 0.000 0.358 96 Y C -2.094 173.812 175.900 0.010 0.000 1.041 96 Y CA -2.623 55.468 58.100 -0.014 0.000 1.184 96 Y CB 0.080 38.538 38.460 -0.003 0.000 1.114 96 Y HN 0.085 nan 8.280 nan 0.000 0.650 97 P HA 0.049 nan 4.420 nan 0.000 0.268 97 P C 0.457 177.959 177.300 0.337 0.000 1.204 97 P CA 0.333 63.602 63.100 0.282 0.000 0.768 97 P CB 1.974 33.764 31.700 0.150 0.000 0.842 98 A N 4.632 127.734 122.820 0.470 0.000 1.898 98 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 98 A C 1.234 178.814 177.584 -0.006 0.000 1.181 98 A CA 1.076 53.157 52.037 0.073 0.000 0.620 98 A CB -0.521 18.368 19.000 -0.184 0.000 0.819 98 A HN 0.575 nan 8.150 nan 0.000 0.442 99 L N 0.404 121.598 121.223 -0.047 0.000 2.342 99 L HA 0.299 4.639 4.340 -0.001 0.000 0.276 99 L C -0.002 176.804 176.870 -0.107 0.000 0.997 99 L CA -0.488 54.281 54.840 -0.118 0.000 0.838 99 L CB 1.817 43.734 42.059 -0.237 0.000 1.224 99 L HN 0.175 nan 8.230 nan 0.000 0.416 100 S N 3.127 118.789 115.700 -0.064 0.000 2.498 100 S HA 0.077 4.547 4.470 -0.001 0.000 0.281 100 S C 1.502 176.055 174.600 -0.079 0.000 1.265 100 S CA -0.482 57.698 58.200 -0.034 0.000 1.071 100 S CB 0.428 63.633 63.200 0.009 0.000 0.894 100 S HN 0.763 nan 8.310 nan 0.000 0.491 101 R N 4.279 124.745 120.500 -0.056 0.000 2.237 101 R HA 0.004 4.344 4.340 -0.001 0.000 0.219 101 R C 0.529 176.900 176.300 0.119 0.000 1.080 101 R CA 1.059 57.136 56.100 -0.039 0.000 0.995 101 R CB -0.402 30.021 30.300 0.206 0.000 0.875 101 R HN 0.520 nan 8.270 nan 0.000 0.462 102 N N 0.867 119.618 118.700 0.084 0.000 2.398 102 N HA 0.048 4.787 4.740 -0.001 0.000 0.188 102 N C 1.394 176.947 175.510 0.072 0.000 1.122 102 N CA 0.437 53.535 53.050 0.080 0.000 0.866 102 N CB 0.274 38.791 38.487 0.051 0.000 0.970 102 N HN 0.319 nan 8.380 nan 0.000 0.462 103 L N 0.673 121.953 121.223 0.094 0.000 2.418 103 L HA 0.077 4.416 4.340 -0.001 0.000 0.218 103 L C 0.306 177.223 176.870 0.078 0.000 1.125 103 L CA 0.137 55.027 54.840 0.084 0.000 0.835 103 L CB -0.290 41.821 42.059 0.086 0.000 0.953 103 L HN -0.008 nan 8.230 nan 0.000 0.454 104 E N 1.781 122.049 120.200 0.112 0.000 0.968 104 E HA -0.208 4.141 4.350 -0.001 0.000 0.271 104 E C 0.188 176.671 176.600 -0.194 0.000 0.487 104 E CA 0.462 56.746 56.400 -0.193 0.000 0.923 104 E CB -0.516 29.090 29.700 -0.158 0.000 0.835 104 E HN 0.235 nan 8.360 nan 0.000 0.302 117 T N 0.739 115.299 114.554 0.009 0.000 2.982 117 T HA 0.557 4.907 4.350 -0.001 0.000 0.321 117 T C -1.088 173.620 174.700 0.013 0.000 1.229 117 T CA -0.407 61.699 62.100 0.010 0.000 1.044 117 T CB 2.265 71.138 68.868 0.008 0.000 1.184 117 T HN 0.062 nan 8.240 nan 0.000 0.477 118 I N 1.696 122.276 120.570 0.016 0.000 2.934 118 I HA 0.532 4.702 4.170 -0.001 0.000 0.306 118 I C 0.135 176.268 176.117 0.027 0.000 1.110 118 I CA -1.553 59.761 61.300 0.023 0.000 1.019 118 I CB 2.285 40.303 38.000 0.030 0.000 1.227 118 I HN 0.500 nan 8.210 nan 0.000 0.434 119 V N 0.997 120.934 119.914 0.038 0.000 2.740 119 V HA 0.269 4.388 4.120 -0.001 0.000 0.303 119 V C 1.221 177.348 176.094 0.055 0.000 1.054 119 V CA -0.015 62.312 62.300 0.045 0.000 1.106 119 V CB 0.825 32.679 31.823 0.052 0.000 0.957 119 V HN 0.997 nan 8.190 nan 0.000 0.486 120 G N 3.669 112.490 108.800 0.035 0.000 2.843 120 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.205 120 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.205 120 G C 0.283 175.173 174.900 -0.017 0.000 1.160 120 G CA 0.035 45.138 45.100 0.004 0.000 0.819 120 G HN 0.911 nan 8.290 nan 0.000 0.516 121 F N 1.534 121.427 119.950 -0.095 0.000 2.628 121 F HA 0.394 4.921 4.527 -0.000 0.000 0.362 121 F C 0.628 176.295 175.800 -0.222 0.000 1.148 121 F CA 0.574 58.474 58.000 -0.167 0.000 1.352 121 F CB 0.501 39.406 39.000 -0.158 0.000 1.081 121 F HN 0.277 nan 8.300 nan 0.000 0.605 122 G N 4.092 111.892 108.800 -1.666 0.000 2.358 122 G HA2 0.358 4.318 3.960 -0.001 0.000 0.303 122 G HA3 0.358 4.318 3.960 -0.001 0.000 0.303 122 G C -2.213 172.033 174.900 -1.089 0.000 1.537 122 G CA -1.219 43.017 45.100 -1.441 0.000 0.928 122 G HN 0.547 nan 8.290 nan 0.000 0.656 123 F N 0.902 120.590 119.950 -0.437 0.000 2.427 123 F HA 0.559 5.086 4.527 -0.001 0.000 0.346 123 F C 0.479 176.236 175.800 -0.072 0.000 1.120 123 F CA -0.557 57.317 58.000 -0.210 0.000 1.033 123 F CB 2.084 40.966 39.000 -0.196 0.000 1.126 123 F HN 0.559 nan 8.300 nan 0.000 0.462 124 H N 3.603 122.705 119.070 0.053 0.000 2.792 124 H HA 0.329 4.885 4.556 -0.001 0.000 0.298 124 H C -1.325 174.017 175.328 0.024 0.000 1.042 124 H CA -0.851 55.214 56.048 0.029 0.000 1.300 124 H CB 0.421 30.194 29.762 0.017 0.000 1.431 124 H HN 0.604 nan 8.280 nan 0.000 0.496 125 D N 3.521 124.025 120.400 0.174 0.000 2.374 125 D HA 0.331 4.970 4.640 -0.001 0.000 0.239 125 D C -0.423 175.868 176.300 -0.015 0.000 0.991 125 D CA -0.641 53.368 54.000 0.015 0.000 0.960 125 D CB 2.958 43.745 40.800 -0.021 0.000 1.284 125 D HN 0.174 nan 8.370 nan 0.000 0.512 126 V N 0.526 120.406 119.914 -0.058 0.000 2.735 126 V HA 0.367 4.487 4.120 -0.001 0.000 0.310 126 V C -0.200 175.877 176.094 -0.028 0.000 1.061 126 V CA -0.880 61.408 62.300 -0.021 0.000 0.913 126 V CB 2.278 34.120 31.823 0.031 0.000 1.005 126 V HN 0.299 nan 8.190 nan 0.000 0.428 127 V N 5.277 125.204 119.914 0.022 0.000 2.293 127 V HA 0.404 4.523 4.120 -0.001 0.000 0.275 127 V C 0.060 176.214 176.094 0.100 0.000 1.021 127 V CA -0.289 62.021 62.300 0.017 0.000 0.815 127 V CB 1.134 32.996 31.823 0.065 0.000 1.025 127 V HN 0.685 nan 8.190 nan 0.000 0.448 128 I N 4.252 124.888 120.570 0.111 0.000 2.471 128 I HA 0.105 4.275 4.170 -0.001 0.000 0.294 128 I C 1.329 177.574 176.117 0.214 0.000 1.123 128 I CA 0.247 61.702 61.300 0.258 0.000 1.336 128 I CB 0.390 38.559 38.000 0.281 0.000 1.430 128 I HN 0.677 nan 8.210 nan 0.000 0.533 129 E N 2.994 123.279 120.200 0.140 0.000 2.418 129 E HA -0.050 4.299 4.350 -0.001 0.000 0.197 129 E C 0.520 177.155 176.600 0.059 0.000 1.026 129 E CA 0.299 56.742 56.400 0.071 0.000 0.862 129 E CB 0.269 29.982 29.700 0.022 0.000 0.799 129 E HN 0.562 nan 8.360 nan 0.000 0.518 130 S N -1.151 114.584 115.700 0.057 0.000 2.537 130 S HA 0.244 4.714 4.470 -0.001 0.000 0.271 130 S C -2.549 172.099 174.600 0.079 0.000 1.148 130 S CA -1.396 56.803 58.200 -0.002 0.000 0.868 130 S CB 1.473 64.597 63.200 -0.126 0.000 1.115 130 S HN -0.290 nan 8.310 nan 0.000 0.461 131 P HA 0.126 nan 4.420 nan 0.000 0.221 131 P C -0.296 177.001 177.300 -0.004 0.000 1.155 131 P CA 0.455 63.324 63.100 -0.385 0.000 0.812 131 P CB 0.095 31.403 31.700 -0.653 0.000 0.801 132 V N 0.373 120.308 119.914 0.036 0.000 2.432 132 V HA 0.077 4.197 4.120 -0.001 0.000 0.275 132 V C 1.611 177.861 176.094 0.260 0.000 1.043 132 V CA -0.090 62.280 62.300 0.118 0.000 0.925 132 V CB 0.605 32.448 31.823 0.033 0.000 0.985 132 V HN 0.087 nan 8.190 nan 0.000 0.466 133 H N 3.722 122.961 119.070 0.282 0.000 2.421 133 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 133 H C 1.694 177.123 175.328 0.168 0.000 1.087 133 H CA 1.700 57.970 56.048 0.369 0.000 1.330 133 H CB 0.350 30.238 29.762 0.209 0.000 1.388 133 H HN 0.703 nan 8.280 nan 0.000 0.526 134 S N 1.075 116.867 115.700 0.153 0.000 3.548 134 S HA 0.343 4.813 4.470 -0.001 0.000 0.195 134 S C -0.390 174.217 174.600 0.012 0.000 1.432 134 S CA -0.642 57.598 58.200 0.067 0.000 1.087 134 S CB -0.321 62.941 63.200 0.104 0.000 1.337 134 S HN 0.210 nan 8.310 nan 0.000 0.505 135 I N 1.051 121.597 120.570 -0.040 0.000 2.894 135 I HA 0.482 4.651 4.170 -0.001 0.000 0.302 135 I C -0.462 175.629 176.117 -0.044 0.000 1.188 135 I CA -0.636 60.643 61.300 -0.035 0.000 1.014 135 I CB 2.162 40.135 38.000 -0.044 0.000 1.242 135 I HN 0.434 nan 8.210 nan 0.000 0.430 136 Q N 2.235 122.032 119.800 -0.006 0.000 2.347 136 Q HA 0.315 4.654 4.340 -0.001 0.000 0.271 136 Q C 0.582 176.608 176.000 0.043 0.000 1.064 136 Q CA -0.783 55.034 55.803 0.024 0.000 0.800 136 Q CB 3.325 32.094 28.738 0.052 0.000 1.304 136 Q HN 0.535 nan 8.270 nan 0.000 0.438 137 L N 2.428 123.697 121.223 0.076 0.000 2.064 137 L HA -0.332 4.008 4.340 -0.001 0.000 0.216 137 L C 1.983 178.892 176.870 0.064 0.000 1.077 137 L CA 2.955 57.849 54.840 0.091 0.000 0.766 137 L CB -0.590 41.576 42.059 0.179 0.000 0.890 137 L HN 0.846 nan 8.230 nan 0.000 0.435 138 S N -1.724 114.011 115.700 0.058 0.000 2.400 138 S HA -0.205 4.265 4.470 -0.001 0.000 0.232 138 S C 1.685 176.293 174.600 0.014 0.000 1.025 138 S CA 1.321 59.531 58.200 0.016 0.000 0.993 138 S CB -0.782 62.416 63.200 -0.003 0.000 0.808 138 S HN 0.601 nan 8.310 nan 0.000 0.478 139 D N 1.651 122.064 120.400 0.021 0.000 2.110 139 D HA 0.179 4.819 4.640 -0.001 0.000 0.202 139 D C 0.951 177.258 176.300 0.013 0.000 0.975 139 D CA 0.242 54.251 54.000 0.015 0.000 0.839 139 D CB -0.405 40.404 40.800 0.014 0.000 0.996 139 D HN 0.390 nan 8.370 nan 0.000 0.464 140 I N 3.548 124.126 120.570 0.014 0.000 3.075 140 I HA -0.166 4.004 4.170 -0.001 0.000 0.320 140 I C 0.791 176.916 176.117 0.013 0.000 1.211 140 I CA 0.165 61.472 61.300 0.012 0.000 1.463 140 I CB 0.114 38.123 38.000 0.015 0.000 1.308 140 I HN 0.118 nan 8.210 nan 0.000 0.553 141 D N 7.904 128.311 120.400 0.011 0.000 2.399 141 D HA 0.027 4.667 4.640 -0.001 0.000 0.241 141 D C -2.005 174.304 176.300 0.016 0.000 1.133 141 D CA -1.838 52.170 54.000 0.012 0.000 0.890 141 D CB 0.515 41.322 40.800 0.012 0.000 1.201 141 D HN 0.227 nan 8.370 nan 0.000 0.432 142 P HA -0.167 nan 4.420 nan 0.000 0.220 142 P C 1.345 178.660 177.300 0.025 0.000 1.142 142 P CA 0.655 63.767 63.100 0.020 0.000 0.801 142 P CB 0.259 31.973 31.700 0.022 0.000 0.764 143 V N -0.712 119.216 119.914 0.023 0.000 2.331 143 V HA -0.061 4.059 4.120 -0.001 0.000 0.242 143 V C 2.602 178.710 176.094 0.023 0.000 1.034 143 V CA 2.356 64.671 62.300 0.025 0.000 1.027 143 V CB -1.706 30.131 31.823 0.022 0.000 0.667 143 V HN 0.121 nan 8.190 nan 0.000 0.457 144 G N 0.034 108.845 108.800 0.020 0.000 2.432 144 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 144 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 144 G C 1.544 176.453 174.900 0.015 0.000 1.135 144 G CA 0.988 46.099 45.100 0.019 0.000 0.767 144 G HN 0.494 nan 8.290 nan 0.000 0.550 145 I N 1.148 121.729 120.570 0.018 0.000 2.252 145 I HA -0.042 4.128 4.170 -0.001 0.000 0.245 145 I C 3.092 179.216 176.117 0.012 0.000 1.102 145 I CA 0.838 62.149 61.300 0.019 0.000 1.385 145 I CB -0.552 37.468 38.000 0.033 0.000 1.064 145 I HN 0.220 nan 8.210 nan 0.000 0.414 146 G N 0.853 109.669 108.800 0.025 0.000 2.469 146 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 146 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 146 G C 1.125 176.035 174.900 0.017 0.000 1.150 146 G CA 1.314 46.435 45.100 0.036 0.000 0.763 146 G HN 0.328 nan 8.290 nan 0.000 0.561 147 D N -0.019 120.387 120.400 0.009 0.000 2.218 147 D HA -0.059 4.581 4.640 -0.001 0.000 0.204 147 D C 2.392 178.666 176.300 -0.043 0.000 0.976 147 D CA 0.293 54.298 54.000 0.007 0.000 0.853 147 D CB 0.073 40.890 40.800 0.029 0.000 0.939 147 D HN 0.219 nan 8.370 nan 0.000 0.481 148 I N 0.181 120.687 120.570 -0.106 0.000 2.233 148 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 148 I C 2.251 178.014 176.117 -0.589 0.000 1.093 148 I CA 0.853 61.967 61.300 -0.310 0.000 1.380 148 I CB -0.869 36.983 38.000 -0.246 0.000 1.067 148 I HN 0.120 nan 8.210 nan 0.000 0.413 149 L N 0.224 121.298 121.223 -0.248 0.000 2.017 149 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 149 L C 2.577 179.539 176.870 0.153 0.000 1.073 149 L CA 1.140 56.020 54.840 0.066 0.000 0.745 149 L CB -0.574 41.648 42.059 0.272 0.000 0.894 149 L HN 0.139 nan 8.230 nan 0.000 0.432 150 I N 0.454 121.059 120.570 0.058 0.000 2.208 150 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 150 I C 2.872 179.040 176.117 0.085 0.000 1.097 150 I CA 1.692 63.024 61.300 0.054 0.000 1.363 150 I CB -1.518 36.494 38.000 0.021 0.000 1.051 150 I HN 0.214 nan 8.210 nan 0.000 0.413 151 A N 0.264 123.116 122.820 0.054 0.000 1.940 151 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 151 A C 2.183 179.935 177.584 0.279 0.000 1.176 151 A CA 1.478 53.632 52.037 0.195 0.000 0.631 151 A CB -0.830 18.222 19.000 0.087 0.000 0.814 151 A HN 0.347 nan 8.150 nan 0.000 0.446 152 Y N 0.059 120.491 120.300 0.219 0.000 2.089 152 Y HA -0.185 4.365 4.550 -0.001 0.000 0.282 152 Y C 2.370 178.423 175.900 0.254 0.000 1.139 152 Y CA 1.226 59.455 58.100 0.215 0.000 1.123 152 Y CB -0.989 37.617 38.460 0.242 0.000 0.980 152 Y HN 0.390 nan 8.280 nan 0.000 0.493 153 K N 0.974 121.655 120.400 0.468 0.000 2.034 153 K HA -0.325 3.994 4.320 -0.001 0.000 0.214 153 K C 2.268 178.944 176.600 0.127 0.000 1.051 153 K CA 2.430 58.835 56.287 0.196 0.000 0.931 153 K CB -0.300 32.185 32.500 -0.026 0.000 0.715 153 K HN 0.263 nan 8.250 nan 0.000 0.446 154 K N 0.169 120.630 120.400 0.102 0.000 2.103 154 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 154 K C 2.301 178.940 176.600 0.065 0.000 1.048 154 K CA 1.556 57.848 56.287 0.008 0.000 0.930 154 K CB -0.087 32.344 32.500 -0.115 0.000 0.716 154 K HN 0.003 nan 8.250 nan 0.000 0.444 155 R N 0.973 121.597 120.500 0.207 0.000 2.090 155 R HA 0.076 4.416 4.340 -0.001 0.000 0.228 155 R C 2.046 178.373 176.300 0.046 0.000 1.110 155 R CA 1.235 57.447 56.100 0.187 0.000 0.973 155 R CB -0.357 30.072 30.300 0.215 0.000 0.869 155 R HN 0.287 nan 8.270 nan 0.000 0.440 156 I N 0.867 121.459 120.570 0.038 0.000 2.208 156 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 156 I C 1.533 177.560 176.117 -0.150 0.000 1.097 156 I CA 1.312 62.553 61.300 -0.099 0.000 1.363 156 I CB -0.471 37.443 38.000 -0.144 0.000 1.051 156 I HN 0.254 nan 8.210 nan 0.000 0.413 157 N N 0.973 119.626 118.700 -0.078 0.000 2.036 157 N HA -0.247 4.493 4.740 -0.001 0.000 0.195 157 N C 1.820 177.302 175.510 -0.046 0.000 1.037 157 N CA 1.632 54.649 53.050 -0.055 0.000 0.855 157 N CB -0.502 37.973 38.487 -0.020 0.000 1.033 157 N HN 0.534 nan 8.380 nan 0.000 0.423 158 Q N 0.480 120.257 119.800 -0.038 0.000 2.050 158 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 158 Q C 2.316 178.308 176.000 -0.015 0.000 0.980 158 Q CA 0.966 56.753 55.803 -0.027 0.000 0.840 158 Q CB -0.196 28.523 28.738 -0.032 0.000 0.898 158 Q HN 0.405 nan 8.270 nan 0.000 0.424 159 I N 1.195 121.712 120.570 -0.088 0.000 2.208 159 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 159 I C 2.520 178.679 176.117 0.070 0.000 1.097 159 I CA 0.922 62.157 61.300 -0.108 0.000 1.363 159 I CB -0.580 37.336 38.000 -0.140 0.000 1.051 159 I HN 0.190 nan 8.210 nan 0.000 0.413 160 A N 0.308 123.127 122.820 -0.002 0.000 1.927 160 A HA -0.326 3.994 4.320 -0.001 0.000 0.220 160 A C 2.164 179.797 177.584 0.082 0.000 1.185 160 A CA 1.930 53.971 52.037 0.007 0.000 0.639 160 A CB -0.692 18.259 19.000 -0.081 0.000 0.820 160 A HN 0.401 nan 8.150 nan 0.000 0.451 161 Q N 0.047 119.900 119.800 0.088 0.000 2.325 161 Q HA -0.126 4.214 4.340 -0.001 0.000 0.211 161 Q C 0.233 176.244 176.000 0.017 0.000 0.988 161 Q CA 1.094 56.920 55.803 0.038 0.000 0.887 161 Q CB -0.359 28.375 28.738 -0.006 0.000 0.915 161 Q HN 0.792 nan 8.270 nan 0.000 0.440 162 H N -0.283 118.842 119.070 0.091 0.000 2.668 162 H HA 0.034 4.590 4.556 -0.001 0.000 0.303 162 H C -0.098 175.307 175.328 0.128 0.000 1.074 162 H CA -0.223 55.916 56.048 0.153 0.000 1.406 162 H CB 1.335 31.311 29.762 0.356 0.000 1.442 162 H HN 0.145 nan 8.280 nan 0.000 0.482 163 D N 1.198 121.686 120.400 0.147 0.000 2.289 163 D HA -0.117 4.523 4.640 -0.001 0.000 0.207 163 D C 1.989 178.371 176.300 0.137 0.000 0.966 163 D CA 0.522 54.587 54.000 0.108 0.000 0.868 163 D CB 0.362 41.189 40.800 0.045 0.000 0.943 163 D HN 0.367 nan 8.370 nan 0.000 0.514 164 S N -0.322 115.475 115.700 0.162 0.000 2.442 164 S HA -0.039 4.431 4.470 -0.001 0.000 0.236 164 S C 0.737 175.540 174.600 0.339 0.000 1.007 164 S CA 0.328 58.627 58.200 0.164 0.000 0.965 164 S CB -0.057 63.080 63.200 -0.105 0.000 0.773 164 S HN 0.061 nan 8.310 nan 0.000 0.504 165 I N 2.326 123.116 120.570 0.367 0.000 2.440 165 I HA 0.321 4.491 4.170 -0.001 0.000 0.294 165 I C 0.736 176.958 176.117 0.175 0.000 0.995 165 I CA -0.029 61.434 61.300 0.271 0.000 1.306 165 I CB 1.347 39.511 38.000 0.273 0.000 1.407 165 I HN 0.209 nan 8.210 nan 0.000 0.501 166 N N 3.679 122.467 118.700 0.147 0.000 2.325 166 N HA 0.052 4.792 4.740 -0.001 0.000 0.220 166 N C -0.734 174.898 175.510 0.204 0.000 1.176 166 N CA 0.264 53.403 53.050 0.147 0.000 0.861 166 N CB 1.536 40.102 38.487 0.132 0.000 1.230 166 N HN 0.579 nan 8.380 nan 0.000 0.479 167 Y N 0.607 120.925 120.300 0.032 0.000 2.513 167 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 167 Y C -1.527 174.373 175.900 -0.001 0.000 1.055 167 Y CA -0.852 57.258 58.100 0.017 0.000 1.020 167 Y CB 1.549 40.017 38.460 0.013 0.000 1.301 167 Y HN -0.237 nan 8.280 nan 0.000 0.453 168 I N 4.801 124.904 120.570 -0.779 0.000 2.433 168 I HA 0.352 4.522 4.170 -0.001 0.000 0.292 168 I C -1.115 174.580 176.117 -0.704 0.000 1.001 168 I CA -0.943 60.050 61.300 -0.511 0.000 1.119 168 I CB 1.975 39.769 38.000 -0.343 0.000 1.289 168 I HN 0.482 nan 8.210 nan 0.000 0.438 169 Q N 5.649 125.279 119.800 -0.283 0.000 2.357 169 Q HA 0.489 4.829 4.340 -0.001 0.000 0.266 169 Q C -1.616 174.359 176.000 -0.040 0.000 1.021 169 Q CA -0.479 55.247 55.803 -0.128 0.000 0.784 169 Q CB 1.732 30.498 28.738 0.046 0.000 1.243 169 Q HN 0.498 nan 8.270 nan 0.000 0.465 170 V N 6.551 126.359 119.914 -0.175 0.000 2.472 170 V HA 0.766 4.885 4.120 -0.001 0.000 0.290 170 V C -0.404 175.577 176.094 -0.189 0.000 1.037 170 V CA -0.360 61.744 62.300 -0.327 0.000 0.908 170 V CB 0.500 31.917 31.823 -0.676 0.000 0.985 170 V HN 0.757 nan 8.190 nan 0.000 0.454 171 F N 1.952 121.621 119.950 -0.467 0.000 2.773 171 F HA 0.759 5.286 4.527 -0.001 0.000 0.314 171 F C -1.144 174.317 175.800 -0.565 0.000 1.160 171 F CA -1.235 56.481 58.000 -0.474 0.000 0.920 171 F CB 1.952 40.764 39.000 -0.314 0.000 1.323 171 F HN 0.388 nan 8.300 nan 0.000 0.457 172 K N 1.635 121.691 120.400 -0.574 0.000 2.468 172 K HA 0.525 4.845 4.320 -0.001 0.000 0.252 172 K C -1.957 174.410 176.600 -0.388 0.000 0.932 172 K CA -0.798 55.099 56.287 -0.650 0.000 0.794 172 K CB 1.746 33.691 32.500 -0.925 0.000 1.241 172 K HN 0.805 nan 8.250 nan 0.000 0.428 173 N N 2.669 121.122 118.700 -0.413 0.000 2.269 173 N HA 0.251 4.990 4.740 -0.001 0.000 0.304 173 N C -1.557 173.681 175.510 -0.453 0.000 1.072 173 N CA -0.555 52.288 53.050 -0.346 0.000 0.802 173 N CB 2.070 40.469 38.487 -0.147 0.000 1.348 173 N HN 0.572 nan 8.380 nan 0.000 0.484 174 Q N 0.595 120.092 119.800 -0.504 0.000 2.295 174 Q HA 0.524 4.863 4.340 -0.001 0.000 0.259 174 Q C -1.028 174.848 176.000 -0.207 0.000 0.966 174 Q CA -0.638 54.933 55.803 -0.387 0.000 0.763 174 Q CB 0.907 29.310 28.738 -0.559 0.000 1.283 174 Q HN 0.814 nan 8.270 nan 0.000 0.445 175 G N 2.561 111.304 108.800 -0.095 0.000 3.055 175 G HA2 0.021 3.981 3.960 -0.001 0.000 0.654 175 G HA3 0.021 3.981 3.960 -0.001 0.000 0.654 175 G C 0.623 175.504 174.900 -0.032 0.000 1.134 175 G CA -0.148 44.929 45.100 -0.039 0.000 1.049 175 G HN 1.113 nan 8.290 nan 0.000 0.458 176 A N 2.037 124.849 122.820 -0.012 0.000 1.968 176 A HA -0.244 4.076 4.320 -0.001 0.000 0.227 176 A C 2.940 180.520 177.584 -0.008 0.000 1.381 176 A CA 3.459 55.493 52.037 -0.005 0.000 0.697 176 A CB -1.037 17.963 19.000 0.001 0.000 0.836 176 A HN 2.412 nan 8.150 nan 0.000 0.497 177 S N -1.126 114.570 115.700 -0.006 0.000 2.488 177 S HA 0.197 4.667 4.470 -0.001 0.000 0.246 177 S C 1.238 175.833 174.600 -0.009 0.000 0.992 177 S CA 1.251 59.450 58.200 -0.001 0.000 0.963 177 S CB -0.412 62.793 63.200 0.007 0.000 0.754 177 S HN 1.483 nan 8.310 nan 0.000 0.519 178 A N -0.366 122.438 122.820 -0.027 0.000 2.589 178 A HA 0.701 5.021 4.320 -0.001 0.000 0.283 178 A C 1.385 178.944 177.584 -0.043 0.000 1.187 178 A CA 0.158 52.169 52.037 -0.044 0.000 0.957 178 A CB -0.361 18.593 19.000 -0.078 0.000 1.175 178 A HN 1.341 nan 8.150 nan 0.000 0.532 179 G N -0.971 107.818 108.800 -0.019 0.000 2.213 179 G HA2 0.077 4.037 3.960 -0.001 0.000 0.236 179 G HA3 0.077 4.037 3.960 -0.001 0.000 0.236 179 G C 0.652 175.570 174.900 0.030 0.000 0.991 179 G CA 0.053 45.158 45.100 0.008 0.000 0.629 179 G HN 1.818 nan 8.290 nan 0.000 0.517 180 A N 1.191 124.008 122.820 -0.006 0.000 2.540 180 A HA 0.532 4.852 4.320 -0.001 0.000 0.264 180 A C 1.850 179.484 177.584 0.082 0.000 1.080 180 A CA 1.582 53.633 52.037 0.024 0.000 0.776 180 A CB -0.128 18.852 19.000 -0.032 0.000 1.011 180 A HN 1.890 nan 8.150 nan 0.000 0.514 181 S N 3.692 119.484 115.700 0.152 0.000 2.398 181 S HA -0.147 4.323 4.470 -0.001 0.000 0.220 181 S C 1.034 175.612 174.600 -0.037 0.000 1.038 181 S CA 1.700 59.922 58.200 0.037 0.000 1.080 181 S CB -0.748 62.436 63.200 -0.027 0.000 1.039 181 S HN 0.984 nan 8.310 nan 0.000 0.419 182 M N 0.162 119.693 119.600 -0.114 0.000 2.872 182 M HA 0.666 5.146 4.480 -0.001 0.000 0.290 182 M C 1.089 177.372 176.300 -0.028 0.000 1.180 182 M CA -0.305 54.917 55.300 -0.129 0.000 0.839 182 M CB 1.410 33.825 32.600 -0.307 0.000 1.667 182 M HN 0.157 nan 8.290 nan 0.000 0.512 183 S N -2.104 113.590 115.700 -0.010 0.000 2.478 183 S HA 0.039 4.509 4.470 -0.001 0.000 0.222 183 S C 0.583 175.114 174.600 -0.116 0.000 1.008 183 S CA 0.217 58.406 58.200 -0.020 0.000 0.928 183 S CB -0.684 62.541 63.200 0.042 0.000 0.781 183 S HN 0.794 nan 8.310 nan 0.000 0.518 184 H N 2.971 121.898 119.070 -0.238 0.000 2.964 184 H HA 0.415 4.971 4.556 -0.000 0.000 0.328 184 H C 0.153 175.471 175.328 -0.016 0.000 1.030 184 H CA -0.083 55.826 56.048 -0.232 0.000 1.445 184 H CB 0.411 30.118 29.762 -0.091 0.000 1.449 184 H HN 0.212 nan 8.280 nan 0.000 0.581 185 S N 5.119 120.638 115.700 -0.302 0.000 2.596 185 S HA 0.065 4.535 4.470 -0.001 0.000 0.298 185 S C -0.511 174.103 174.600 0.024 0.000 1.255 185 S CA 0.210 58.332 58.200 -0.131 0.000 1.083 185 S CB -0.526 62.568 63.200 -0.177 0.000 0.837 185 S HN 0.865 nan 8.310 nan 0.000 0.499 186 H N 0.586 119.595 119.070 -0.102 0.000 2.932 186 H HA 0.655 5.211 4.556 -0.000 0.000 0.307 186 H C -1.163 174.095 175.328 -0.117 0.000 1.391 186 H CA -0.538 55.471 56.048 -0.065 0.000 1.130 186 H CB 0.738 30.482 29.762 -0.030 0.000 1.836 186 H HN 0.596 nan 8.280 nan 0.000 0.522 187 S N 0.260 115.830 115.700 -0.217 0.000 2.720 187 S HA 0.681 5.150 4.470 -0.001 0.000 0.287 187 S C -1.033 173.369 174.600 -0.330 0.000 1.168 187 S CA -0.941 57.020 58.200 -0.398 0.000 0.832 187 S CB 3.097 66.170 63.200 -0.211 0.000 1.166 187 S HN 0.774 nan 8.310 nan 0.000 0.493 188 Q N -0.533 118.874 119.800 -0.656 0.000 2.511 188 Q HA 0.586 4.925 4.340 -0.001 0.000 0.289 188 Q C -1.712 173.948 176.000 -0.566 0.000 1.021 188 Q CA -0.614 54.854 55.803 -0.558 0.000 0.785 188 Q CB 2.619 30.990 28.738 -0.613 0.000 1.472 188 Q HN 0.717 nan 8.270 nan 0.000 0.411 189 M N 1.920 121.395 119.600 -0.207 0.000 2.204 189 M HA 0.500 4.980 4.480 -0.001 0.000 0.293 189 M C -1.302 175.023 176.300 0.042 0.000 0.994 189 M CA -0.366 54.868 55.300 -0.110 0.000 0.925 189 M CB 1.927 34.468 32.600 -0.099 0.000 1.577 189 M HN 0.351 nan 8.290 nan 0.000 0.439 190 M N 2.587 122.227 119.600 0.066 0.000 2.114 190 M HA 0.538 5.018 4.480 -0.001 0.000 0.332 190 M C -0.366 175.908 176.300 -0.042 0.000 1.014 190 M CA -0.458 54.847 55.300 0.008 0.000 0.956 190 M CB 1.668 34.252 32.600 -0.027 0.000 1.551 190 M HN 0.806 nan 8.290 nan 0.000 0.427 191 A N 5.726 128.523 122.820 -0.038 0.000 2.354 191 A HA 0.839 5.158 4.320 -0.001 0.000 0.269 191 A C -0.594 176.905 177.584 -0.141 0.000 1.109 191 A CA -0.381 51.627 52.037 -0.049 0.000 0.800 191 A CB 0.591 19.650 19.000 0.099 0.000 1.045 191 A HN 0.897 nan 8.150 nan 0.000 0.489 192 L N 2.924 124.096 121.223 -0.084 0.000 2.388 192 L HA 0.504 4.843 4.340 -0.001 0.000 0.264 192 L C -1.932 174.931 176.870 -0.012 0.000 0.998 192 L CA -1.853 52.946 54.840 -0.068 0.000 0.817 192 L CB 2.858 44.938 42.059 0.035 0.000 1.338 192 L HN 0.523 nan 8.230 nan 0.000 0.414 193 P HA 0.033 nan 4.420 nan 0.000 0.255 193 P C -0.334 177.016 177.300 0.084 0.000 1.248 193 P CA 0.304 63.459 63.100 0.091 0.000 0.807 193 P CB 0.595 32.366 31.700 0.117 0.000 1.150 194 V N -3.830 116.126 119.914 0.070 0.000 2.888 194 V HA 0.484 4.604 4.120 -0.001 0.000 0.309 194 V C -0.298 175.842 176.094 0.076 0.000 1.114 194 V CA -1.266 61.072 62.300 0.064 0.000 0.940 194 V CB 2.023 33.866 31.823 0.033 0.000 1.021 194 V HN -0.336 nan 8.190 nan 0.000 0.426 195 V N 4.744 124.689 119.914 0.050 0.000 2.637 195 V HA 0.346 4.466 4.120 -0.001 0.000 0.296 195 V C -1.857 174.180 176.094 -0.095 0.000 1.046 195 V CA -0.732 61.553 62.300 -0.024 0.000 1.066 195 V CB 0.991 32.797 31.823 -0.028 0.000 0.968 195 V HN 0.953 nan 8.190 nan 0.000 0.483 196 P HA 0.328 nan 4.420 nan 0.000 0.281 196 P C -2.191 175.029 177.300 -0.133 0.000 1.249 196 P CA -1.764 61.238 63.100 -0.163 0.000 0.810 196 P CB 0.407 31.988 31.700 -0.200 0.000 1.008 197 P HA -0.279 nan 4.420 nan 0.000 0.217 197 P C 1.494 178.779 177.300 -0.026 0.000 1.158 197 P CA 2.349 65.431 63.100 -0.029 0.000 0.887 197 P CB -0.568 31.129 31.700 -0.006 0.000 0.792 198 T N -3.419 111.118 114.554 -0.027 0.000 2.788 198 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 198 T C 1.781 176.465 174.700 -0.027 0.000 1.044 198 T CA 1.546 63.644 62.100 -0.004 0.000 1.139 198 T CB -1.506 67.384 68.868 0.037 0.000 0.867 198 T HN -0.098 nan 8.240 nan 0.000 0.454 199 V N 2.746 122.593 119.914 -0.111 0.000 2.307 199 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 199 V C 3.227 179.301 176.094 -0.035 0.000 1.045 199 V CA 1.971 64.201 62.300 -0.117 0.000 1.024 199 V CB -1.101 30.500 31.823 -0.370 0.000 0.651 199 V HN 0.766 nan 8.190 nan 0.000 0.449 200 S N -0.042 115.630 115.700 -0.046 0.000 2.368 200 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 200 S C 2.086 176.703 174.600 0.028 0.000 1.030 200 S CA 1.688 59.890 58.200 0.002 0.000 0.999 200 S CB -0.666 62.530 63.200 -0.006 0.000 0.844 200 S HN 0.484 nan 8.310 nan 0.000 0.459 201 S N 1.992 117.704 115.700 0.021 0.000 2.348 201 S HA -0.101 4.369 4.470 -0.001 0.000 0.221 201 S C 1.993 176.622 174.600 0.049 0.000 1.033 201 S CA 1.425 59.646 58.200 0.034 0.000 1.010 201 S CB -0.464 62.755 63.200 0.032 0.000 0.891 201 S HN 0.655 nan 8.310 nan 0.000 0.442 202 R N 0.918 121.450 120.500 0.053 0.000 2.091 202 R HA -0.041 4.298 4.340 -0.001 0.000 0.238 202 R C 2.176 178.549 176.300 0.122 0.000 1.136 202 R CA 1.196 57.344 56.100 0.079 0.000 0.959 202 R CB -0.437 29.913 30.300 0.084 0.000 0.856 202 R HN 0.352 nan 8.270 nan 0.000 0.437 203 L N 0.737 122.037 121.223 0.128 0.000 2.079 203 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 203 L C 1.853 178.825 176.870 0.170 0.000 1.081 203 L CA 1.330 56.287 54.840 0.195 0.000 0.752 203 L CB -0.426 41.725 42.059 0.154 0.000 0.896 203 L HN 0.275 nan 8.230 nan 0.000 0.433 204 D N -0.170 120.289 120.400 0.099 0.000 2.077 204 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 204 D C 2.106 178.430 176.300 0.039 0.000 0.986 204 D CA 1.606 55.643 54.000 0.062 0.000 0.829 204 D CB -0.521 40.309 40.800 0.050 0.000 0.983 204 D HN 0.300 nan 8.370 nan 0.000 0.453 205 G N 0.269 109.098 108.800 0.048 0.000 2.422 205 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 205 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 205 G C 1.661 176.600 174.900 0.064 0.000 1.146 205 G CA 1.917 47.042 45.100 0.041 0.000 0.769 205 G HN 0.414 nan 8.290 nan 0.000 0.547 206 T N -0.986 113.625 114.554 0.095 0.000 2.915 206 T HA 0.020 4.370 4.350 -0.001 0.000 0.269 206 T C 2.049 176.689 174.700 -0.100 0.000 1.071 206 T CA 1.546 63.742 62.100 0.159 0.000 1.132 206 T CB 0.007 69.087 68.868 0.354 0.000 0.878 206 T HN 0.381 nan 8.240 nan 0.000 0.479 207 K N 1.209 121.370 120.400 -0.399 0.000 1.995 207 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 207 K C 1.822 178.241 176.600 -0.301 0.000 1.041 207 K CA 1.494 57.216 56.287 -0.942 0.000 0.942 207 K CB -0.305 31.830 32.500 -0.608 0.000 0.731 207 K HN 0.111 nan 8.250 nan 0.000 0.439 208 D N -0.356 119.976 120.400 -0.115 0.000 2.280 208 D HA -0.202 4.438 4.640 -0.001 0.000 0.206 208 D C 1.419 177.727 176.300 0.013 0.000 0.988 208 D CA 1.114 55.098 54.000 -0.026 0.000 0.886 208 D CB -0.093 40.713 40.800 0.010 0.000 0.914 208 D HN 0.352 nan 8.370 nan 0.000 0.473 209 Y N -0.945 119.313 120.300 -0.070 0.000 2.397 209 Y HA -0.008 4.542 4.550 -0.001 0.000 0.292 209 Y C 1.834 177.712 175.900 -0.037 0.000 1.115 209 Y CA 0.494 58.566 58.100 -0.046 0.000 1.208 209 Y CB -0.099 38.346 38.460 -0.026 0.000 1.046 209 Y HN -0.045 nan 8.280 nan 0.000 0.552 210 F N 1.456 121.328 119.950 -0.131 0.000 2.206 210 F HA -0.044 4.482 4.527 -0.000 0.000 0.298 210 F C 1.709 177.401 175.800 -0.179 0.000 1.090 210 F CA 1.533 59.443 58.000 -0.150 0.000 1.323 210 F CB -0.267 38.653 39.000 -0.133 0.000 1.028 210 F HN 0.003 nan 8.300 nan 0.000 0.492 211 E N 0.058 120.280 120.200 0.037 0.000 2.461 211 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 211 E C 1.316 177.835 176.600 -0.135 0.000 1.129 211 E CA 0.457 56.857 56.400 -0.001 0.000 0.902 211 E CB -0.043 29.670 29.700 0.021 0.000 0.963 211 E HN 0.631 nan 8.360 nan 0.000 0.503 212 E N -0.749 119.288 120.200 -0.272 0.000 2.571 212 E HA -0.039 4.311 4.350 -0.001 0.000 0.204 212 E C 1.613 177.985 176.600 -0.381 0.000 0.851 212 E CA 0.744 56.967 56.400 -0.295 0.000 1.358 212 E CB 0.490 30.012 29.700 -0.296 0.000 1.327 212 E HN 0.176 nan 8.360 nan 0.000 0.665 213 T N -2.940 111.280 114.554 -0.557 0.000 3.044 213 T HA 0.298 4.648 4.350 -0.001 0.000 0.260 213 T C 1.325 175.718 174.700 -0.511 0.000 1.019 213 T CA 0.529 62.330 62.100 -0.499 0.000 0.921 213 T CB 0.807 69.326 68.868 -0.582 0.000 1.053 213 T HN 0.343 nan 8.240 nan 0.000 0.533 214 G N 1.729 110.062 108.800 -0.778 0.000 2.283 214 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.280 214 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.280 214 G C -0.205 174.154 174.900 -0.902 0.000 1.029 214 G CA 0.525 44.929 45.100 -1.160 0.000 0.840 214 G HN 0.722 nan 8.290 nan 0.000 0.505 215 K N -1.442 118.611 120.400 -0.578 0.000 2.508 215 K HA 0.503 4.823 4.320 -0.001 0.000 0.260 215 K C -0.430 176.370 176.600 0.333 0.000 0.949 215 K CA -0.694 55.576 56.287 -0.029 0.000 0.834 215 K CB 2.191 34.686 32.500 -0.008 0.000 1.365 215 K HN 0.283 nan 8.250 nan 0.000 0.437 216 C N 3.162 122.677 119.300 0.359 0.000 2.349 216 C HA 0.141 4.601 4.460 -0.001 0.000 0.348 216 C C 2.227 177.384 174.990 0.277 0.000 1.223 216 C CA -0.631 58.630 59.018 0.405 0.000 1.746 216 C CB -1.865 26.126 27.740 0.419 0.000 2.360 216 C HN 1.031 nan 8.230 nan 0.000 0.533 217 C N 4.487 123.920 119.300 0.220 0.000 2.396 217 C HA -0.168 4.292 4.460 -0.001 0.000 0.277 217 C C 2.262 177.260 174.990 0.013 0.000 1.231 217 C CA 1.120 60.149 59.018 0.018 0.000 1.775 217 C CB -1.797 25.788 27.740 -0.258 0.000 2.036 217 C HN 0.885 nan 8.230 nan 0.000 0.484 218 L N -0.161 121.051 121.223 -0.019 0.000 2.217 218 L HA -0.065 4.275 4.340 -0.001 0.000 0.211 218 L C 2.833 179.569 176.870 -0.224 0.000 1.107 218 L CA 1.160 55.853 54.840 -0.244 0.000 0.783 218 L CB -0.587 41.120 42.059 -0.586 0.000 0.919 218 L HN 0.464 nan 8.230 nan 0.000 0.442 219 C N -0.214 119.137 119.300 0.086 0.000 2.481 219 C HA -0.040 4.419 4.460 -0.001 0.000 0.275 219 C C 2.029 177.065 174.990 0.077 0.000 1.419 219 C CA 0.256 59.387 59.018 0.188 0.000 1.773 219 C CB -0.577 27.326 27.740 0.270 0.000 1.862 219 C HN 0.365 nan 8.230 nan 0.000 0.530 220 E N 0.550 120.781 120.200 0.053 0.000 2.370 220 E HA 0.182 4.532 4.350 -0.001 0.000 0.194 220 E C 1.558 178.162 176.600 0.006 0.000 1.057 220 E CA 0.007 56.419 56.400 0.020 0.000 1.011 220 E CB 0.229 29.945 29.700 0.026 0.000 1.132 220 E HN 0.621 nan 8.360 nan 0.000 0.450 221 A N 1.589 124.424 122.820 0.025 0.000 1.837 221 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 221 A C 2.025 179.644 177.584 0.059 0.000 1.210 221 A CA 1.620 53.719 52.037 0.104 0.000 0.632 221 A CB -0.289 18.711 19.000 -0.001 0.000 0.843 221 A HN 0.072 nan 8.150 nan 0.000 0.448 222 K N -0.259 120.144 120.400 0.005 0.000 2.227 222 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 222 K C 2.214 178.763 176.600 -0.085 0.000 1.045 222 K CA 1.799 58.068 56.287 -0.029 0.000 0.931 222 K CB -0.369 32.115 32.500 -0.026 0.000 0.721 222 K HN 0.519 nan 8.250 nan 0.000 0.469 223 S N -0.920 114.719 115.700 -0.101 0.000 2.497 223 S HA 0.067 4.537 4.470 -0.001 0.000 0.218 223 S C 0.769 175.206 174.600 -0.272 0.000 1.023 223 S CA 0.069 58.171 58.200 -0.164 0.000 0.913 223 S CB 0.205 63.333 63.200 -0.119 0.000 0.800 223 S HN 0.047 nan 8.310 nan 0.000 0.505 224 K N 1.396 121.612 120.400 -0.307 0.000 2.440 224 K HA 0.359 4.679 4.320 -0.001 0.000 0.206 224 K C -0.247 175.760 176.600 -0.988 0.000 1.025 224 K CA -0.016 55.924 56.287 -0.578 0.000 1.135 224 K CB 0.134 32.318 32.500 -0.526 0.000 0.856 224 K HN 0.496 nan 8.250 nan 0.000 0.502 225 H N -1.111 117.771 119.070 -0.313 0.000 3.015 225 H HA 0.325 4.881 4.556 -0.001 0.000 0.282 225 H C -0.934 174.085 175.328 -0.516 0.000 1.508 225 H CA -0.826 55.051 56.048 -0.284 0.000 1.209 225 H CB 0.714 30.412 29.762 -0.107 0.000 1.869 225 H HN -0.189 nan 8.280 nan 0.000 0.591 226 F N 1.262 121.270 119.950 0.096 0.000 2.359 226 F HA 0.235 4.761 4.527 -0.001 0.000 0.370 226 F C 0.296 176.093 175.800 -0.005 0.000 1.077 226 F CA -0.589 57.419 58.000 0.013 0.000 1.136 226 F CB 0.874 39.863 39.000 -0.018 0.000 1.387 226 F HN 0.007 nan 8.300 nan 0.000 0.468 227 V N 5.033 124.995 119.914 0.080 0.000 2.644 227 V HA -0.109 4.011 4.120 -0.001 0.000 0.305 227 V C 1.180 177.305 176.094 0.052 0.000 1.053 227 V CA 0.946 63.277 62.300 0.052 0.000 1.186 227 V CB 0.319 32.155 31.823 0.021 0.000 0.895 227 V HN 0.754 nan 8.190 nan 0.000 0.490 228 I N 1.850 122.439 120.570 0.032 0.000 2.962 228 I HA 0.243 4.412 4.170 -0.001 0.000 0.246 228 I C 0.226 176.352 176.117 0.016 0.000 1.091 228 I CA 0.670 61.977 61.300 0.012 0.000 1.469 228 I CB 0.434 38.428 38.000 -0.009 0.000 1.324 228 I HN 0.586 nan 8.210 nan 0.000 0.461 229 D N 0.443 120.856 120.400 0.022 0.000 2.736 229 D HA 0.297 4.937 4.640 -0.001 0.000 0.223 229 D C -1.273 175.050 176.300 0.038 0.000 1.231 229 D CA -0.330 53.685 54.000 0.025 0.000 0.818 229 D CB 2.864 43.676 40.800 0.021 0.000 1.587 229 D HN 0.063 nan 8.370 nan 0.000 0.463 230 E N 0.482 120.704 120.200 0.036 0.000 2.266 230 E HA 0.587 4.936 4.350 -0.001 0.000 0.268 230 E C -0.772 175.856 176.600 0.046 0.000 0.879 230 E CA -0.509 55.919 56.400 0.047 0.000 0.762 230 E CB 1.604 31.322 29.700 0.030 0.000 1.199 230 E HN 0.445 nan 8.360 nan 0.000 0.422 231 S N 1.878 117.622 115.700 0.072 0.000 2.786 231 S HA 0.359 4.829 4.470 -0.001 0.000 0.302 231 S C 0.841 175.448 174.600 0.011 0.000 1.080 231 S CA -0.286 57.950 58.200 0.060 0.000 0.925 231 S CB 1.082 64.350 63.200 0.114 0.000 1.325 231 S HN 0.438 nan 8.310 nan 0.000 0.576 232 S N 0.876 116.544 115.700 -0.053 0.000 2.356 232 S HA -0.060 4.410 4.470 -0.001 0.000 0.223 232 S C 1.116 175.450 174.600 -0.444 0.000 1.032 232 S CA 1.193 59.216 58.200 -0.294 0.000 1.005 232 S CB -0.621 62.305 63.200 -0.458 0.000 0.867 232 S HN 0.752 nan 8.310 nan 0.000 0.449 233 H N -1.385 117.763 119.070 0.130 0.000 2.893 233 H HA 0.438 4.994 4.556 0.000 0.000 0.270 233 H C -0.705 174.377 175.328 -0.409 0.000 1.095 233 H CA -0.070 55.920 56.048 -0.097 0.000 1.186 233 H CB 0.346 30.043 29.762 -0.109 0.000 1.562 233 H HN 0.274 nan 8.280 nan 0.000 0.536 234 F N -0.318 119.688 119.950 0.094 0.000 2.650 234 F HA 0.496 5.022 4.527 -0.001 0.000 0.320 234 F C -0.300 175.515 175.800 0.026 0.000 1.091 234 F CA -1.231 56.804 58.000 0.058 0.000 0.962 234 F CB 2.121 41.163 39.000 0.070 0.000 1.363 234 F HN -0.289 nan 8.300 nan 0.000 0.482 235 V N 0.810 120.851 119.914 0.213 0.000 3.049 235 V HA 0.806 4.925 4.120 -0.001 0.000 0.309 235 V C -1.382 174.778 176.094 0.110 0.000 1.148 235 V CA -0.509 61.861 62.300 0.117 0.000 0.990 235 V CB 2.345 34.202 31.823 0.057 0.000 1.039 235 V HN 0.900 nan 8.190 nan 0.000 0.430 236 S N 5.011 120.758 115.700 0.079 0.000 2.482 236 S HA 0.913 5.383 4.470 -0.001 0.000 0.303 236 S C -0.583 174.043 174.600 0.044 0.000 1.091 236 S CA -0.046 58.197 58.200 0.072 0.000 1.057 236 S CB 1.419 64.652 63.200 0.056 0.000 1.031 236 S HN 1.914 nan 8.310 nan 0.000 0.485 237 V N -1.264 118.669 119.914 0.032 0.000 3.105 237 V HA 1.009 5.129 4.120 -0.001 0.000 0.311 237 V C -0.531 175.529 176.094 -0.058 0.000 1.287 237 V CA -1.014 61.290 62.300 0.006 0.000 1.066 237 V CB 1.220 33.041 31.823 -0.004 0.000 1.105 237 V HN 1.439 nan 8.190 nan 0.000 0.462 238 A N 2.202 125.015 122.820 -0.011 0.000 2.508 238 A HA 0.763 5.083 4.320 -0.001 0.000 0.336 238 A C -2.476 175.086 177.584 -0.036 0.000 1.360 238 A CA -1.781 50.208 52.037 -0.080 0.000 0.841 238 A CB -0.117 18.862 19.000 -0.036 0.000 1.136 238 A HN 0.776 nan 8.150 nan 0.000 0.489 239 P HA -0.161 nan 4.420 nan 0.000 0.259 239 P C 0.713 178.068 177.300 0.091 0.000 1.163 239 P CA 0.305 63.172 63.100 -0.389 0.000 0.760 239 P CB 0.259 31.036 31.700 -1.538 0.000 0.762 240 F N 4.853 124.942 119.950 0.232 0.000 2.085 240 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 240 F C 1.576 177.468 175.800 0.153 0.000 1.096 240 F CA 2.438 60.526 58.000 0.145 0.000 1.227 240 F CB -0.431 38.548 39.000 -0.034 0.000 0.983 240 F HN 0.414 nan 8.300 nan 0.000 0.482 241 A N -0.180 122.675 122.820 0.059 0.000 2.911 241 A HA 0.704 5.024 4.320 -0.001 0.000 0.304 241 A C 0.576 178.195 177.584 0.057 0.000 1.144 241 A CA 0.029 52.116 52.037 0.083 0.000 0.988 241 A CB -1.427 17.618 19.000 0.075 0.000 1.141 241 A HN 0.490 nan 8.150 nan 0.000 0.552 242 A N -0.235 122.600 122.820 0.026 0.000 2.587 242 A HA 0.316 4.636 4.320 -0.001 0.000 0.233 242 A C 1.403 178.889 177.584 -0.164 0.000 1.049 242 A CA 1.024 52.989 52.037 -0.120 0.000 0.754 242 A CB -0.024 18.901 19.000 -0.124 0.000 0.977 242 A HN 0.498 nan 8.150 nan 0.000 0.509 243 T N 1.094 115.503 114.554 -0.243 0.000 2.851 243 T HA 0.077 4.427 4.350 -0.001 0.000 0.262 243 T C -0.041 174.222 174.700 -0.727 0.000 1.043 243 T CA 1.529 63.269 62.100 -0.600 0.000 1.140 243 T CB -0.248 68.061 68.868 -0.932 0.000 0.872 243 T HN 0.568 nan 8.240 nan 0.000 0.446 244 Y N 1.254 121.505 120.300 -0.081 0.000 2.429 244 Y HA 0.415 4.965 4.550 -0.001 0.000 0.342 244 Y C -2.474 173.445 175.900 0.032 0.000 1.004 244 Y CA -3.458 54.640 58.100 -0.002 0.000 1.075 244 Y CB 0.912 39.397 38.460 0.041 0.000 1.214 244 Y HN -0.127 nan 8.280 nan 0.000 0.455 245 P HA -0.040 nan 4.420 nan 0.000 0.263 245 P C -0.219 177.229 177.300 0.248 0.000 1.195 245 P CA 0.577 63.776 63.100 0.164 0.000 0.762 245 P CB 0.267 32.059 31.700 0.155 0.000 0.799 246 F N -1.278 118.614 119.950 -0.096 0.000 2.884 246 F HA -0.205 4.322 4.527 -0.000 0.000 0.294 246 F C 0.969 176.767 175.800 -0.004 0.000 0.723 246 F CA 1.082 59.033 58.000 -0.082 0.000 1.294 246 F CB -1.831 37.096 39.000 -0.120 0.000 1.551 246 F HN 0.385 nan 8.300 nan 0.000 0.363 247 E N 1.433 121.696 120.200 0.105 0.000 2.414 247 E HA 0.383 4.733 4.350 -0.001 0.000 0.263 247 E C -0.085 176.516 176.600 0.002 0.000 1.000 247 E CA 0.121 56.593 56.400 0.121 0.000 0.914 247 E CB 0.489 30.275 29.700 0.143 0.000 0.948 247 E HN 0.420 nan 8.360 nan 0.000 0.444 248 I N 4.174 124.807 120.570 0.106 0.000 2.582 248 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 248 I C -1.019 175.305 176.117 0.345 0.000 1.066 248 I CA -0.932 60.420 61.300 0.088 0.000 1.053 248 I CB 1.239 39.278 38.000 0.065 0.000 1.241 248 I HN 0.519 nan 8.210 nan 0.000 0.421 249 W N 6.430 127.766 121.300 0.060 0.000 2.606 249 W HA 0.613 5.273 4.660 -0.001 0.000 0.332 249 W C -0.526 176.030 176.519 0.061 0.000 1.052 249 W CA -1.098 56.314 57.345 0.113 0.000 1.223 249 W CB 1.213 30.671 29.460 -0.004 0.000 1.383 249 W HN 0.135 nan 8.180 nan 0.000 0.524 250 I N 4.992 125.754 120.570 0.320 0.000 2.411 250 I HA 0.338 4.508 4.170 -0.001 0.000 0.284 250 I C -0.401 175.831 176.117 0.191 0.000 1.012 250 I CA -0.668 60.748 61.300 0.194 0.000 1.119 250 I CB 0.864 38.925 38.000 0.101 0.000 1.261 250 I HN 0.091 nan 8.210 nan 0.000 0.448 251 I N 7.937 128.592 120.570 0.141 0.000 2.441 251 I HA 0.439 4.608 4.170 -0.001 0.000 0.295 251 I C -2.309 173.828 176.117 0.033 0.000 0.994 251 I CA -2.246 59.049 61.300 -0.009 0.000 1.144 251 I CB 1.966 39.862 38.000 -0.174 0.000 1.314 251 I HN 0.263 nan 8.210 nan 0.000 0.445 252 P HA 0.125 nan 4.420 nan 0.000 0.275 252 P C -0.284 176.900 177.300 -0.193 0.000 1.227 252 P CA -0.311 62.469 63.100 -0.534 0.000 0.781 252 P CB 1.291 32.632 31.700 -0.600 0.000 0.906 253 K N 0.639 120.883 120.400 -0.259 0.000 2.217 253 K HA -0.003 4.317 4.320 -0.001 0.000 0.202 253 K C 0.382 176.976 176.600 -0.010 0.000 1.051 253 K CA 0.816 57.063 56.287 -0.067 0.000 0.952 253 K CB 0.089 32.556 32.500 -0.056 0.000 0.736 253 K HN 0.562 nan 8.250 nan 0.000 0.453 254 D N 0.300 120.640 120.400 -0.099 0.000 2.255 254 D HA -0.003 4.636 4.640 -0.001 0.000 0.249 254 D C -0.448 175.723 176.300 -0.215 0.000 1.078 254 D CA -0.177 53.772 54.000 -0.086 0.000 0.896 254 D CB 1.080 41.821 40.800 -0.098 0.000 1.194 254 D HN 0.109 nan 8.370 nan 0.000 0.429 255 H N 0.670 119.562 119.070 -0.298 0.000 3.291 255 H HA 0.177 4.733 4.556 -0.001 0.000 0.256 255 H C -0.761 174.259 175.328 -0.514 0.000 1.315 255 H CA 0.179 55.878 56.048 -0.582 0.000 1.521 255 H CB -0.033 29.579 29.762 -0.250 0.000 1.621 255 H HN -0.036 nan 8.280 nan 0.000 0.498 256 S N 2.638 117.799 115.700 -0.899 0.000 2.549 256 S HA 0.221 4.691 4.470 -0.001 0.000 0.297 256 S C 0.692 174.944 174.600 -0.579 0.000 1.115 256 S CA -0.788 57.050 58.200 -0.604 0.000 1.059 256 S CB 1.949 65.057 63.200 -0.154 0.000 1.046 256 S HN 0.701 nan 8.310 nan 0.000 0.506 257 S N 0.587 115.938 115.700 -0.581 0.000 2.502 257 S HA 0.138 4.608 4.470 -0.001 0.000 0.215 257 S C -0.341 174.256 174.600 -0.005 0.000 1.009 257 S CA 0.085 58.123 58.200 -0.269 0.000 0.908 257 S CB -0.022 63.073 63.200 -0.175 0.000 0.801 257 S HN 0.869 nan 8.310 nan 0.000 0.505 258 H N -1.781 117.312 119.070 0.039 0.000 2.759 258 H HA 0.466 5.022 4.556 -0.000 0.000 0.354 258 H C 0.268 175.375 175.328 -0.368 0.000 1.074 258 H CA -1.079 54.941 56.048 -0.046 0.000 1.226 258 H CB 0.305 30.029 29.762 -0.062 0.000 1.648 258 H HN -0.067 nan 8.280 nan 0.000 0.529 259 F N 2.986 122.532 119.950 -0.673 0.000 2.091 259 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 259 F C 2.296 177.832 175.800 -0.440 0.000 1.103 259 F CA 1.970 59.248 58.000 -1.203 0.000 1.228 259 F CB -0.125 38.263 39.000 -1.020 0.000 0.984 259 F HN 0.845 nan 8.300 nan 0.000 0.477 260 H N -1.486 117.332 119.070 -0.420 0.000 2.568 260 H HA -0.112 4.444 4.556 -0.000 0.000 0.275 260 H C 1.514 176.726 175.328 -0.193 0.000 1.028 260 H CA 1.318 57.150 56.048 -0.359 0.000 1.173 260 H CB -1.691 28.027 29.762 -0.073 0.000 1.335 260 H HN 0.572 nan 8.280 nan 0.000 0.614 261 H N 0.542 119.304 119.070 -0.512 0.000 2.575 261 H HA 0.162 4.717 4.556 -0.001 0.000 0.267 261 H C 0.553 175.745 175.328 -0.227 0.000 0.966 261 H CA -0.283 55.583 56.048 -0.304 0.000 1.165 261 H CB 0.228 29.820 29.762 -0.282 0.000 1.433 261 H HN 0.377 nan 8.280 nan 0.000 0.544 262 L N 2.919 124.002 121.223 -0.233 0.000 2.453 262 L HA 0.151 4.491 4.340 -0.001 0.000 0.272 262 L C -0.327 176.450 176.870 -0.154 0.000 1.182 262 L CA -0.546 54.229 54.840 -0.109 0.000 0.858 262 L CB 0.619 42.632 42.059 -0.077 0.000 1.120 262 L HN 0.196 nan 8.230 nan 0.000 0.474 263 D N 1.969 122.315 120.400 -0.089 0.000 2.487 263 D HA 0.195 4.834 4.640 -0.001 0.000 0.262 263 D C 0.397 176.685 176.300 -0.020 0.000 1.130 263 D CA -0.542 53.405 54.000 -0.088 0.000 1.038 263 D CB 0.518 41.251 40.800 -0.112 0.000 1.142 263 D HN 0.550 nan 8.370 nan 0.000 0.575 264 D N -0.425 119.964 120.400 -0.019 0.000 2.158 264 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 264 D C 2.060 178.390 176.300 0.050 0.000 0.995 264 D CA 1.100 55.108 54.000 0.014 0.000 0.846 264 D CB -0.220 40.582 40.800 0.004 0.000 0.941 264 D HN 0.215 nan 8.370 nan 0.000 0.456 265 V N 1.159 121.100 119.914 0.046 0.000 2.270 265 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 265 V C 2.357 178.562 176.094 0.185 0.000 1.043 265 V CA 1.565 63.924 62.300 0.098 0.000 1.014 265 V CB -0.434 31.436 31.823 0.077 0.000 0.645 265 V HN 0.125 nan 8.190 nan 0.000 0.447 266 K N 0.580 121.071 120.400 0.151 0.000 2.147 266 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 266 K C 2.221 179.052 176.600 0.385 0.000 1.049 266 K CA 1.374 57.880 56.287 0.366 0.000 0.936 266 K CB -0.403 32.267 32.500 0.284 0.000 0.722 266 K HN 0.475 nan 8.250 nan 0.000 0.446 267 A N 0.754 123.701 122.820 0.212 0.000 2.015 267 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 267 A C 2.218 179.868 177.584 0.110 0.000 1.163 267 A CA 1.150 53.278 52.037 0.151 0.000 0.646 267 A CB -0.222 18.837 19.000 0.099 0.000 0.806 267 A HN 0.076 nan 8.150 nan 0.000 0.448 268 V N -0.226 119.760 119.914 0.121 0.000 2.725 268 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 268 V C 2.145 178.300 176.094 0.101 0.000 1.058 268 V CA 1.906 64.261 62.300 0.092 0.000 1.080 268 V CB -0.308 31.566 31.823 0.085 0.000 0.713 268 V HN 0.684 nan 8.190 nan 0.000 0.465 269 D N 0.158 120.666 120.400 0.180 0.000 2.117 269 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 269 D C 1.959 178.313 176.300 0.089 0.000 0.982 269 D CA 1.158 55.281 54.000 0.205 0.000 0.828 269 D CB 0.009 41.058 40.800 0.416 0.000 0.967 269 D HN 0.266 nan 8.370 nan 0.000 0.464 270 L N 0.111 121.298 121.223 -0.060 0.000 2.072 270 L HA 0.177 4.517 4.340 -0.001 0.000 0.205 270 L C 2.280 179.041 176.870 -0.181 0.000 1.079 270 L CA 2.123 56.684 54.840 -0.465 0.000 0.752 270 L CB -1.075 40.502 42.059 -0.802 0.000 0.906 270 L HN 0.157 nan 8.230 nan 0.000 0.436 271 G N -1.043 107.723 108.800 -0.057 0.000 2.485 271 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.221 271 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.221 271 G C 1.442 176.329 174.900 -0.021 0.000 1.115 271 G CA 0.681 45.770 45.100 -0.018 0.000 0.751 271 G HN 0.602 nan 8.290 nan 0.000 0.567 272 G N 0.429 109.223 108.800 -0.011 0.000 2.395 272 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.214 272 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.214 272 G C 1.663 176.554 174.900 -0.014 0.000 1.177 272 G CA 0.772 45.872 45.100 -0.001 0.000 0.794 272 G HN 0.348 nan 8.290 nan 0.000 0.532 273 L N 0.390 121.598 121.223 -0.026 0.000 2.056 273 L HA 0.151 4.491 4.340 -0.001 0.000 0.207 273 L C 2.363 179.203 176.870 -0.050 0.000 1.078 273 L CA 1.151 55.978 54.840 -0.022 0.000 0.749 273 L CB -0.489 41.566 42.059 -0.006 0.000 0.901 273 L HN 0.193 nan 8.230 nan 0.000 0.433 274 L N -0.716 120.452 121.223 -0.091 0.000 2.642 274 L HA -0.140 4.199 4.340 -0.001 0.000 0.236 274 L C 2.001 178.817 176.870 -0.090 0.000 1.169 274 L CA 1.502 56.269 54.840 -0.121 0.000 0.851 274 L CB -0.807 41.149 42.059 -0.170 0.000 0.968 274 L HN 0.327 nan 8.230 nan 0.000 0.453 275 K N -1.737 118.631 120.400 -0.054 0.000 2.373 275 K HA 0.096 4.416 4.320 -0.001 0.000 0.200 275 K C 1.471 178.056 176.600 -0.025 0.000 1.054 275 K CA 0.077 56.343 56.287 -0.035 0.000 1.065 275 K CB 0.403 32.893 32.500 -0.016 0.000 0.886 275 K HN 0.333 nan 8.250 nan 0.000 0.546 276 L N 0.783 121.993 121.223 -0.021 0.000 2.513 276 L HA 0.177 4.517 4.340 -0.001 0.000 0.222 276 L C 1.570 178.433 176.870 -0.012 0.000 1.096 276 L CA 0.667 55.502 54.840 -0.009 0.000 0.857 276 L CB 0.246 42.306 42.059 0.001 0.000 1.026 276 L HN 0.089 nan 8.230 nan 0.000 0.469 277 M N -1.350 118.235 119.600 -0.025 0.000 2.398 277 M HA 0.086 4.566 4.480 -0.001 0.000 0.261 277 M C 2.144 178.421 176.300 -0.040 0.000 1.125 277 M CA 1.269 56.554 55.300 -0.024 0.000 1.183 277 M CB -0.875 31.711 32.600 -0.024 0.000 1.322 277 M HN 0.152 nan 8.290 nan 0.000 0.467 278 L N 0.331 121.505 121.223 -0.082 0.000 2.043 278 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 278 L C 2.457 179.276 176.870 -0.084 0.000 1.075 278 L CA 1.439 56.199 54.840 -0.134 0.000 0.752 278 L CB -0.711 41.231 42.059 -0.196 0.000 0.891 278 L HN 0.440 nan 8.230 nan 0.000 0.432 279 Q N -0.309 119.463 119.800 -0.047 0.000 2.291 279 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 279 Q C 2.082 178.081 176.000 -0.002 0.000 0.976 279 Q CA 1.128 56.919 55.803 -0.020 0.000 0.875 279 Q CB 0.010 28.742 28.738 -0.009 0.000 0.927 279 Q HN 0.495 nan 8.270 nan 0.000 0.450 280 K N 0.192 120.595 120.400 0.004 0.000 2.186 280 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 280 K C 1.940 178.576 176.600 0.059 0.000 1.052 280 K CA 0.567 56.873 56.287 0.032 0.000 0.965 280 K CB 0.182 32.702 32.500 0.034 0.000 0.746 280 K HN 0.161 nan 8.250 nan 0.000 0.457 281 I N 1.195 121.790 120.570 0.043 0.000 2.163 281 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 281 I C 2.497 178.629 176.117 0.025 0.000 1.081 281 I CA 1.121 62.461 61.300 0.067 0.000 1.353 281 I CB -0.368 37.641 38.000 0.015 0.000 1.054 281 I HN 0.112 nan 8.210 nan 0.000 0.407 282 A N 0.679 123.495 122.820 -0.006 0.000 1.940 282 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 282 A C 2.334 179.926 177.584 0.014 0.000 1.176 282 A CA 2.069 54.109 52.037 0.005 0.000 0.631 282 A CB -0.516 18.483 19.000 -0.001 0.000 0.814 282 A HN 0.414 nan 8.150 nan 0.000 0.446 283 K N -1.065 119.346 120.400 0.018 0.000 1.974 283 K HA -0.197 4.123 4.320 -0.001 0.000 0.211 283 K C 2.294 178.906 176.600 0.021 0.000 1.039 283 K CA 1.495 57.795 56.287 0.022 0.000 0.947 283 K CB -0.364 32.152 32.500 0.027 0.000 0.735 283 K HN 0.258 nan 8.250 nan 0.000 0.441 284 Q N 0.406 120.228 119.800 0.037 0.000 2.133 284 Q HA -0.150 4.190 4.340 -0.001 0.000 0.208 284 Q C 1.590 177.560 176.000 -0.050 0.000 0.991 284 Q CA 1.773 57.595 55.803 0.032 0.000 0.867 284 Q CB -0.108 28.706 28.738 0.127 0.000 0.911 284 Q HN 0.384 nan 8.270 nan 0.000 0.417 285 L N 0.336 121.511 121.223 -0.080 0.000 2.640 285 L HA 0.195 4.534 4.340 -0.001 0.000 0.230 285 L C -0.423 176.426 176.870 -0.036 0.000 1.123 285 L CA 0.345 55.109 54.840 -0.126 0.000 0.900 285 L CB -0.235 41.708 42.059 -0.194 0.000 1.146 285 L HN 0.222 nan 8.230 nan 0.000 0.484 286 N N 1.752 120.446 118.700 -0.010 0.000 2.621 286 N HA -0.196 4.544 4.740 -0.001 0.000 0.269 286 N C -0.730 174.794 175.510 0.022 0.000 1.154 286 N CA 0.828 53.883 53.050 0.009 0.000 0.696 286 N CB -1.076 37.416 38.487 0.009 0.000 0.878 286 N HN 0.313 nan 8.380 nan 0.000 0.550 287 D N -3.187 117.232 120.400 0.031 0.000 2.740 287 D HA -0.153 4.486 4.640 -0.001 0.000 0.231 287 D C -2.022 174.322 176.300 0.073 0.000 1.194 287 D CA 0.564 54.596 54.000 0.054 0.000 0.673 287 D CB -0.769 40.062 40.800 0.051 0.000 0.995 287 D HN 0.376 nan 8.370 nan 0.000 0.411 288 P HA 0.338 nan 4.420 nan 0.000 0.276 288 P C -2.317 175.076 177.300 0.154 0.000 1.261 288 P CA -1.210 61.947 63.100 0.094 0.000 0.800 288 P CB 0.425 32.173 31.700 0.079 0.000 1.066 289 P HA 0.227 nan 4.420 nan 0.000 0.274 289 P C -1.244 176.176 177.300 0.200 0.000 1.260 289 P CA 0.105 63.268 63.100 0.105 0.000 0.793 289 P CB 0.161 31.881 31.700 0.034 0.000 1.048 290 Y N -2.684 117.634 120.300 0.031 0.000 2.641 290 Y HA 0.614 5.164 4.550 0.000 0.000 0.333 290 Y C -1.828 174.096 175.900 0.040 0.000 1.174 290 Y CA -1.182 56.944 58.100 0.044 0.000 1.057 290 Y CB 0.723 39.230 38.460 0.078 0.000 1.322 290 Y HN 0.227 nan 8.280 nan 0.000 0.457 291 N N 1.125 119.903 118.700 0.132 0.000 2.225 291 N HA 0.559 5.299 4.740 -0.001 0.000 0.298 291 N C -2.102 173.590 175.510 0.302 0.000 1.076 291 N CA -0.819 52.261 53.050 0.051 0.000 0.792 291 N CB 2.262 40.740 38.487 -0.014 0.000 1.498 291 N HN 0.725 nan 8.380 nan 0.000 0.474 292 Y N 0.307 120.704 120.300 0.161 0.000 2.457 292 Y HA 0.759 5.309 4.550 -0.000 0.000 0.343 292 Y C -1.776 174.161 175.900 0.062 0.000 0.994 292 Y CA -1.415 56.780 58.100 0.159 0.000 1.031 292 Y CB 1.335 39.927 38.460 0.219 0.000 1.246 292 Y HN 0.315 nan 8.280 nan 0.000 0.449 293 M N 5.598 125.360 119.600 0.269 0.000 2.238 293 M HA 0.473 4.952 4.480 -0.001 0.000 0.278 293 M C -1.734 174.441 176.300 -0.210 0.000 1.040 293 M CA -0.827 54.467 55.300 -0.011 0.000 0.969 293 M CB 1.305 33.816 32.600 -0.149 0.000 1.694 293 M HN 0.755 nan 8.290 nan 0.000 0.472 294 I N 4.018 124.462 120.570 -0.211 0.000 2.588 294 I HA 0.142 4.312 4.170 -0.001 0.000 0.283 294 I C 0.280 176.139 176.117 -0.431 0.000 1.119 294 I CA 0.039 61.188 61.300 -0.251 0.000 1.419 294 I CB 0.409 38.199 38.000 -0.350 0.000 1.394 294 I HN 0.527 nan 8.210 nan 0.000 0.562 295 H N 4.304 123.204 119.070 -0.283 0.000 2.595 295 H HA 0.324 4.880 4.556 -0.001 0.000 0.313 295 H C -0.218 175.144 175.328 0.057 0.000 1.023 295 H CA -0.194 55.709 56.048 -0.243 0.000 1.218 295 H CB 1.777 31.089 29.762 -0.750 0.000 1.403 295 H HN 0.518 nan 8.280 nan 0.000 0.477 296 T N 1.354 116.084 114.554 0.294 0.000 2.888 296 T HA 0.328 4.678 4.350 -0.001 0.000 0.288 296 T C 0.202 175.149 174.700 0.412 0.000 1.063 296 T CA -0.662 61.651 62.100 0.355 0.000 1.010 296 T CB 1.103 70.110 68.868 0.230 0.000 1.214 296 T HN 0.644 nan 8.240 nan 0.000 0.533 297 S N 2.059 117.974 115.700 0.359 0.000 2.600 297 S HA 0.489 4.959 4.470 -0.001 0.000 0.265 297 S C -2.567 172.241 174.600 0.346 0.000 1.325 297 S CA -0.851 57.535 58.200 0.310 0.000 1.002 297 S CB -0.011 63.339 63.200 0.250 0.000 0.921 297 S HN 0.517 nan 8.310 nan 0.000 0.554 298 P HA 0.108 nan 4.420 nan 0.000 0.270 298 P C 1.143 178.557 177.300 0.190 0.000 1.223 298 P CA -0.591 62.688 63.100 0.298 0.000 0.785 298 P CB 0.315 32.124 31.700 0.182 0.000 0.923 299 L N 0.731 122.043 121.223 0.150 0.000 2.043 299 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 299 L C 0.901 177.805 176.870 0.056 0.000 1.075 299 L CA 2.247 57.126 54.840 0.066 0.000 0.752 299 L CB -1.050 41.042 42.059 0.056 0.000 0.891 299 L HN 0.482 nan 8.230 nan 0.000 0.432 300 K N -0.599 119.845 120.400 0.072 0.000 3.045 300 K HA 0.223 4.542 4.320 -0.001 0.000 0.214 300 K C -0.208 176.424 176.600 0.054 0.000 1.213 300 K CA -0.225 56.093 56.287 0.052 0.000 1.111 300 K CB 0.960 33.490 32.500 0.051 0.000 1.454 300 K HN -0.127 nan 8.250 nan 0.000 0.498 301 V N 1.717 121.668 119.914 0.061 0.000 2.843 301 V HA 0.053 4.172 4.120 -0.001 0.000 0.305 301 V C 0.338 176.446 176.094 0.023 0.000 1.065 301 V CA 0.094 62.425 62.300 0.052 0.000 1.116 301 V CB 1.066 32.929 31.823 0.067 0.000 0.968 301 V HN 0.712 nan 8.190 nan 0.000 0.487 302 T N 2.026 116.584 114.554 0.005 0.000 2.882 302 T HA 0.275 4.624 4.350 -0.001 0.000 0.287 302 T C 1.015 175.693 174.700 -0.037 0.000 0.992 302 T CA 0.236 62.333 62.100 -0.005 0.000 1.076 302 T CB 1.207 70.079 68.868 0.007 0.000 0.961 302 T HN 0.882 nan 8.240 nan 0.000 0.490 303 E N 2.007 122.193 120.200 -0.023 0.000 2.169 303 E HA -0.269 4.081 4.350 -0.001 0.000 0.202 303 E C 1.979 178.535 176.600 -0.074 0.000 1.016 303 E CA 1.744 58.123 56.400 -0.035 0.000 0.817 303 E CB -0.350 29.343 29.700 -0.013 0.000 0.736 303 E HN 0.743 nan 8.360 nan 0.000 0.462 304 S N -0.279 115.386 115.700 -0.057 0.000 2.370 304 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 304 S C 1.844 176.337 174.600 -0.177 0.000 1.033 304 S CA 1.693 59.858 58.200 -0.058 0.000 1.011 304 S CB -0.123 63.082 63.200 0.009 0.000 0.852 304 S HN 0.392 nan 8.310 nan 0.000 0.457 305 Q N -0.064 119.568 119.800 -0.279 0.000 2.378 305 Q HA 0.102 4.441 4.340 -0.001 0.000 0.205 305 Q C 1.901 177.333 176.000 -0.946 0.000 0.954 305 Q CA 0.282 55.603 55.803 -0.802 0.000 0.901 305 Q CB -0.138 28.375 28.738 -0.376 0.000 0.981 305 Q HN 0.337 nan 8.270 nan 0.000 0.483 306 L N 1.279 122.247 121.223 -0.425 0.000 2.021 306 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 306 L C -0.811 175.976 176.870 -0.139 0.000 1.074 306 L CA 2.117 56.827 54.840 -0.218 0.000 0.760 306 L CB -1.158 40.846 42.059 -0.092 0.000 0.889 306 L HN 0.140 nan 8.230 nan 0.000 0.433 307 P HA -0.157 nan 4.420 nan 0.000 0.222 307 P C 0.285 177.521 177.300 -0.106 0.000 1.147 307 P CA 1.327 64.277 63.100 -0.250 0.000 0.790 307 P CB -0.107 31.372 31.700 -0.369 0.000 0.780 308 Y N -4.220 116.023 120.300 -0.094 0.000 2.696 308 Y HA 0.527 5.076 4.550 -0.001 0.000 0.260 308 Y C -0.357 175.675 175.900 0.220 0.000 1.165 308 Y CA -0.707 57.467 58.100 0.123 0.000 1.189 308 Y CB -0.797 37.693 38.460 0.050 0.000 1.180 308 Y HN -0.357 nan 8.280 nan 0.000 0.538 309 T N 1.558 116.204 114.554 0.153 0.000 2.893 309 T HA 0.212 4.562 4.350 -0.001 0.000 0.324 309 T C -1.543 173.222 174.700 0.107 0.000 1.082 309 T CA -0.292 61.886 62.100 0.130 0.000 0.983 309 T CB 0.058 68.923 68.868 -0.005 0.000 1.005 309 T HN 0.534 nan 8.240 nan 0.000 0.475 310 H N 3.462 122.580 119.070 0.080 0.000 2.646 310 H HA 0.411 4.967 4.556 -0.001 0.000 0.328 310 H C -0.107 175.308 175.328 0.145 0.000 0.998 310 H CA -1.199 54.831 56.048 -0.030 0.000 1.225 310 H CB 0.864 30.632 29.762 0.009 0.000 1.457 310 H HN 0.694 nan 8.280 nan 0.000 0.505 311 W N 6.747 128.244 121.300 0.329 0.000 2.093 311 W HA 0.360 5.020 4.660 0.000 0.000 0.352 311 W C -1.679 175.146 176.519 0.511 0.000 1.294 311 W CA -0.655 56.907 57.345 0.362 0.000 1.290 311 W CB -0.033 29.577 29.460 0.250 0.000 1.149 311 W HN 0.520 nan 8.180 nan 0.000 0.606 312 F N 0.463 120.615 119.950 0.336 0.000 2.807 312 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 312 F C -2.389 173.604 175.800 0.321 0.000 1.162 312 F CA -1.985 56.014 58.000 -0.002 0.000 0.910 312 F CB 0.686 39.530 39.000 -0.260 0.000 1.314 312 F HN 0.422 nan 8.300 nan 0.000 0.454 313 L N 2.482 123.858 121.223 0.255 0.000 2.313 313 L HA 0.533 4.873 4.340 -0.001 0.000 0.283 313 L C -0.873 176.126 176.870 0.213 0.000 1.013 313 L CA -0.522 54.417 54.840 0.165 0.000 0.816 313 L CB 1.622 43.787 42.059 0.177 0.000 1.236 313 L HN 0.903 nan 8.230 nan 0.000 0.419 314 Q N 5.725 125.645 119.800 0.200 0.000 2.314 314 Q HA 0.497 4.837 4.340 -0.001 0.000 0.259 314 Q C -1.484 174.742 176.000 0.377 0.000 0.951 314 Q CA -0.595 55.460 55.803 0.420 0.000 0.909 314 Q CB 1.385 30.427 28.738 0.506 0.000 1.236 314 Q HN 0.684 nan 8.270 nan 0.000 0.444 315 I N 4.078 124.870 120.570 0.370 0.000 2.362 315 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 315 I C -0.821 175.463 176.117 0.277 0.000 0.994 315 I CA -1.024 60.458 61.300 0.303 0.000 1.158 315 I CB 1.797 39.899 38.000 0.170 0.000 1.315 315 I HN 0.318 nan 8.210 nan 0.000 0.451 316 V N 7.940 128.007 119.914 0.254 0.000 2.376 316 V HA 0.376 4.495 4.120 -0.001 0.000 0.287 316 V C -2.246 173.949 176.094 0.168 0.000 1.015 316 V CA -1.645 60.750 62.300 0.159 0.000 0.834 316 V CB 1.626 33.420 31.823 -0.047 0.000 1.001 316 V HN 0.577 nan 8.190 nan 0.000 0.428 317 P HA 0.205 nan 4.420 nan 0.000 0.286 317 P C -0.768 176.612 177.300 0.132 0.000 1.269 317 P CA -0.431 62.778 63.100 0.183 0.000 0.787 317 P CB 1.123 32.926 31.700 0.172 0.000 0.920 318 Q N 3.083 122.953 119.800 0.116 0.000 2.307 318 Q HA 0.199 4.539 4.340 -0.001 0.000 0.261 318 Q C 0.165 176.230 176.000 0.108 0.000 1.051 318 Q CA 0.053 55.907 55.803 0.085 0.000 0.911 318 Q CB 0.003 28.777 28.738 0.060 0.000 1.227 318 Q HN 0.525 nan 8.270 nan 0.000 0.418 319 L N 1.782 123.092 121.223 0.145 0.000 3.217 319 L HA 0.362 4.702 4.340 -0.001 0.000 0.288 319 L C -0.025 176.949 176.870 0.174 0.000 1.202 319 L CA -0.209 54.742 54.840 0.185 0.000 1.027 319 L CB 1.127 43.364 42.059 0.296 0.000 1.427 319 L HN 0.457 nan 8.230 nan 0.000 0.600 320 S N -0.968 114.826 115.700 0.157 0.000 2.614 320 S HA 0.620 5.090 4.470 -0.001 0.000 0.280 320 S C -0.748 173.937 174.600 0.141 0.000 1.111 320 S CA -0.075 58.206 58.200 0.135 0.000 0.847 320 S CB 1.234 64.528 63.200 0.157 0.000 1.079 320 S HN 0.144 nan 8.310 nan 0.000 0.452 321 G N 0.668 109.533 108.800 0.109 0.000 2.613 321 G HA2 0.763 4.722 3.960 -0.001 0.000 0.303 321 G HA3 0.763 4.722 3.960 -0.001 0.000 0.303 321 G C 0.123 175.095 174.900 0.121 0.000 1.312 321 G CA -0.131 45.034 45.100 0.109 0.000 1.036 321 G HN 1.551 nan 8.290 nan 0.000 0.513 322 V N -2.892 117.084 119.914 0.102 0.000 3.234 322 V HA 1.049 5.168 4.120 -0.001 0.000 0.317 322 V C 0.509 176.624 176.094 0.035 0.000 1.147 322 V CA 0.052 62.395 62.300 0.072 0.000 1.037 322 V CB 1.263 33.118 31.823 0.053 0.000 1.148 322 V HN 1.372 nan 8.190 nan 0.000 0.455 323 G N -1.020 107.788 108.800 0.015 0.000 2.870 323 G HA2 0.561 4.520 3.960 -0.001 0.000 0.299 323 G HA3 0.561 4.520 3.960 -0.001 0.000 0.299 323 G C 0.549 175.451 174.900 0.004 0.000 1.324 323 G CA -0.100 45.010 45.100 0.017 0.000 0.808 323 G HN 1.240 nan 8.290 nan 0.000 0.535 324 G N -0.079 108.733 108.800 0.020 0.000 2.586 324 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 324 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 324 G C 1.628 176.531 174.900 0.006 0.000 1.216 324 G CA 1.798 46.905 45.100 0.012 0.000 0.786 324 G HN 0.525 nan 8.290 nan 0.000 0.583 325 F N 2.153 122.059 119.950 -0.074 0.000 2.048 325 F HA -0.253 4.273 4.527 -0.001 0.000 0.296 325 F C 2.696 178.417 175.800 -0.132 0.000 1.109 325 F CA 2.612 60.559 58.000 -0.089 0.000 1.214 325 F CB -0.543 38.404 39.000 -0.088 0.000 0.963 325 F HN 0.279 nan 8.300 nan 0.000 0.491 326 E N 0.583 120.634 120.200 -0.248 0.000 2.023 326 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 326 E C 2.267 178.617 176.600 -0.416 0.000 1.003 326 E CA 2.230 58.344 56.400 -0.477 0.000 0.809 326 E CB -0.575 28.858 29.700 -0.446 0.000 0.755 326 E HN 0.554 nan 8.360 nan 0.000 0.449 327 I N 0.283 120.706 120.570 -0.246 0.000 2.361 327 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 327 I C 2.273 178.287 176.117 -0.172 0.000 1.133 327 I CA 1.254 62.454 61.300 -0.167 0.000 1.413 327 I CB -0.433 37.511 38.000 -0.094 0.000 1.073 327 I HN 0.188 nan 8.210 nan 0.000 0.424 328 G N 0.023 108.698 108.800 -0.207 0.000 2.430 328 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 328 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 328 G C 1.719 176.477 174.900 -0.237 0.000 1.146 328 G CA 1.233 46.223 45.100 -0.184 0.000 0.793 328 G HN 0.451 nan 8.290 nan 0.000 0.537 329 T N -4.050 110.260 114.554 -0.407 0.000 3.038 329 T HA 0.382 4.732 4.350 -0.001 0.000 0.244 329 T C 1.933 176.467 174.700 -0.275 0.000 1.016 329 T CA 1.134 62.997 62.100 -0.395 0.000 1.098 329 T CB 0.199 68.636 68.868 -0.718 0.000 0.954 329 T HN 1.331 nan 8.240 nan 0.000 0.469 330 G N 0.626 109.232 108.800 -0.324 0.000 2.157 330 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.239 330 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.239 330 G C 0.232 175.076 174.900 -0.094 0.000 0.982 330 G CA -0.075 44.927 45.100 -0.163 0.000 0.650 330 G HN 0.962 nan 8.290 nan 0.000 0.527 331 C N 0.601 119.752 119.300 -0.248 0.000 2.376 331 C HA 0.885 5.345 4.460 -0.001 0.000 0.335 331 C C 0.361 175.336 174.990 -0.025 0.000 1.229 331 C CA -1.019 57.996 59.018 -0.006 0.000 1.867 331 C CB 0.148 27.920 27.740 0.054 0.000 2.319 331 C HN 0.320 nan 8.230 nan 0.000 0.515 332 Y N 3.371 123.682 120.300 0.019 0.000 2.567 332 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 332 Y C 0.371 176.250 175.900 -0.034 0.000 1.106 332 Y CA -0.914 57.179 58.100 -0.011 0.000 1.157 332 Y CB 1.181 39.522 38.460 -0.199 0.000 1.277 332 Y HN 0.442 nan 8.280 nan 0.000 0.490 333 I N 2.271 122.897 120.570 0.095 0.000 2.355 333 I HA 0.229 4.398 4.170 -0.001 0.000 0.288 333 I C -0.876 175.179 176.117 -0.103 0.000 0.999 333 I CA -0.584 60.680 61.300 -0.062 0.000 1.163 333 I CB 1.171 39.132 38.000 -0.065 0.000 1.316 333 I HN 0.516 nan 8.210 nan 0.000 0.454 334 N N 8.768 127.295 118.700 -0.287 0.000 2.443 334 N HA 0.383 5.123 4.740 -0.001 0.000 0.269 334 N C -1.846 173.577 175.510 -0.144 0.000 0.985 334 N CA -2.327 50.571 53.050 -0.253 0.000 0.921 334 N CB 2.108 40.285 38.487 -0.517 0.000 1.195 334 N HN 0.241 nan 8.380 nan 0.000 0.492 335 P HA -0.024 nan 4.420 nan 0.000 0.230 335 P C -0.502 176.889 177.300 0.151 0.000 1.158 335 P CA 0.540 63.714 63.100 0.123 0.000 0.769 335 P CB 0.576 32.438 31.700 0.269 0.000 0.807 336 V N 0.398 120.392 119.914 0.132 0.000 2.577 336 V HA 0.298 4.418 4.120 -0.001 0.000 0.303 336 V C 0.015 176.165 176.094 0.092 0.000 1.042 336 V CA -0.926 61.440 62.300 0.110 0.000 0.872 336 V CB 1.366 33.232 31.823 0.072 0.000 0.998 336 V HN -0.169 nan 8.190 nan 0.000 0.423 337 F N 6.098 126.036 119.950 -0.020 0.000 2.553 337 F HA 0.219 4.746 4.527 0.000 0.000 0.356 337 F C -0.598 174.973 175.800 -0.381 0.000 1.142 337 F CA -1.078 56.678 58.000 -0.405 0.000 1.322 337 F CB 0.743 39.454 39.000 -0.482 0.000 1.126 337 F HN 0.368 nan 8.300 nan 0.000 0.599 338 P HA -0.152 nan 4.420 nan 0.000 0.222 338 P C 0.740 177.707 177.300 -0.555 0.000 1.147 338 P CA 1.340 64.254 63.100 -0.309 0.000 0.790 338 P CB 0.243 31.851 31.700 -0.154 0.000 0.780 339 E N 0.583 120.288 120.200 -0.824 0.000 2.031 339 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 339 E C 1.915 178.275 176.600 -0.399 0.000 0.994 339 E CA 1.472 57.325 56.400 -0.911 0.000 0.800 339 E CB -0.768 28.467 29.700 -0.774 0.000 0.752 339 E HN 0.276 nan 8.360 nan 0.000 0.447 340 D N 0.039 120.295 120.400 -0.240 0.000 2.104 340 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 340 D C 2.081 178.291 176.300 -0.149 0.000 0.994 340 D CA 1.024 54.954 54.000 -0.117 0.000 0.830 340 D CB -0.389 40.408 40.800 -0.004 0.000 0.959 340 D HN 0.039 nan 8.370 nan 0.000 0.452 341 V N 1.726 121.498 119.914 -0.237 0.000 2.343 341 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 341 V C 2.587 178.482 176.094 -0.331 0.000 1.051 341 V CA 1.840 63.886 62.300 -0.424 0.000 1.036 341 V CB -0.802 30.672 31.823 -0.581 0.000 0.654 341 V HN 0.199 nan 8.190 nan 0.000 0.451 342 A N -0.621 122.056 122.820 -0.239 0.000 2.015 342 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 342 A C 2.238 179.776 177.584 -0.076 0.000 1.163 342 A CA 1.518 53.485 52.037 -0.117 0.000 0.646 342 A CB -0.321 18.679 19.000 0.001 0.000 0.806 342 A HN 0.569 nan 8.150 nan 0.000 0.448 343 K N -0.708 119.636 120.400 -0.094 0.000 2.314 343 K HA 0.113 4.433 4.320 -0.001 0.000 0.198 343 K C 1.350 177.934 176.600 -0.027 0.000 1.045 343 K CA 0.818 57.077 56.287 -0.047 0.000 0.988 343 K CB 0.193 32.663 32.500 -0.050 0.000 0.783 343 K HN 0.326 nan 8.250 nan 0.000 0.484 344 V N 0.764 120.655 119.914 -0.038 0.000 2.992 344 V HA -0.054 4.066 4.120 -0.001 0.000 0.250 344 V C 1.820 177.924 176.094 0.017 0.000 1.090 344 V CA 0.821 63.132 62.300 0.017 0.000 1.101 344 V CB -0.028 31.849 31.823 0.089 0.000 0.743 344 V HN 0.262 nan 8.190 nan 0.000 0.468 345 M N -0.336 119.237 119.600 -0.045 0.000 2.419 345 M HA 0.065 4.545 4.480 -0.001 0.000 0.264 345 M C 2.121 178.416 176.300 -0.009 0.000 1.082 345 M CA 1.195 56.476 55.300 -0.032 0.000 1.119 345 M CB -0.991 31.546 32.600 -0.106 0.000 1.398 345 M HN 0.275 nan 8.290 nan 0.000 0.453 346 R N 0.058 120.553 120.500 -0.009 0.000 2.075 346 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 346 R C 2.013 178.320 176.300 0.011 0.000 1.114 346 R CA 0.923 57.025 56.100 0.003 0.000 0.972 346 R CB -0.102 30.201 30.300 0.005 0.000 0.869 346 R HN 0.488 nan 8.270 nan 0.000 0.437 347 E N 0.797 121.005 120.200 0.014 0.000 2.077 347 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 347 E C 0.741 177.355 176.600 0.024 0.000 0.989 347 E CA 0.616 57.027 56.400 0.019 0.000 0.800 347 E CB -0.126 29.587 29.700 0.023 0.000 0.746 347 E HN -0.002 nan 8.360 nan 0.000 0.452 348 V N 2.469 122.402 119.914 0.032 0.000 2.726 348 V HA -0.085 4.035 4.120 -0.001 0.000 0.304 348 V C -0.175 175.935 176.094 0.026 0.000 1.115 348 V CA 0.469 62.790 62.300 0.036 0.000 1.264 348 V CB 0.444 32.297 31.823 0.049 0.000 0.867 348 V HN 0.244 nan 8.190 nan 0.000 0.498 349 S N 7.565 123.280 115.700 0.024 0.000 2.478 349 S HA 0.738 5.207 4.470 -0.001 0.000 0.312 349 S C -0.690 173.921 174.600 0.018 0.000 1.094 349 S CA -0.934 57.277 58.200 0.019 0.000 1.081 349 S CB 1.520 64.730 63.200 0.017 0.000 1.007 349 S HN 0.710 nan 8.310 nan 0.000 0.475 350 L N 0.000 121.232 121.223 0.016 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 350 L CA 0.000 54.848 54.840 0.014 0.000 0.813 350 L CB 0.000 42.066 42.059 0.012 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502