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 3mle_1_D DATA FIRST_RESID -3 DATA SEQUENCE FQGHMLFISA TNTNAGKTTC ARLLAQYCNA CGVKTILLKP IETGVNDAIN DATA SEQUENCE HSSDAHLFLQ DNRLLDRSLT LKDISFYRYH KVSAPLIAQQ EEDPNAPIDT DATA SEQUENCE DNLTQRLHNF TKTYDLVIVE GAGGLCVPIT LEENMLDFAL KLKAKMLLIS DATA SEQUENCE HDNLGLINDC LLNDFLLKSH QLDYKIAINL KGNNTAFHSI SLPYIELFNT DATA SEQUENCE RSNNPIVIFQ QSLKVLMSFA LKG 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.781 175.800 -0.032 0.000 0.967 -3 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 -3 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 -2 Q N 3.027 122.222 119.800 -1.008 0.000 2.423 -2 Q HA 0.742 5.081 4.340 -0.000 0.000 0.278 -2 Q C -0.590 174.745 176.000 -1.108 0.000 1.097 -2 Q CA -1.087 54.179 55.803 -0.895 0.000 0.809 -2 Q CB 2.703 31.220 28.738 -0.367 0.000 1.391 -2 Q HN 1.056 nan 8.270 nan 0.000 0.428 -1 G N 0.312 108.691 108.800 -0.702 0.000 2.509 -1 G HA2 0.430 4.390 3.960 -0.000 0.000 0.328 -1 G HA3 0.430 4.390 3.960 -0.000 0.000 0.328 -1 G C -0.988 173.706 174.900 -0.344 0.000 1.194 -1 G CA -0.291 44.512 45.100 -0.494 0.000 0.967 -1 G HN 0.494 nan 8.290 nan 0.000 0.488 0 H N -0.334 118.706 119.070 -0.050 0.000 2.472 0 H HA 0.365 4.921 4.556 -0.000 0.000 0.335 0 H C -0.331 174.980 175.328 -0.028 0.000 1.136 0 H CA -0.228 55.795 56.048 -0.042 0.000 1.264 0 H CB 1.820 31.546 29.762 -0.059 0.000 1.486 0 H HN 0.319 nan 8.280 nan 0.000 0.517 1 M N 3.017 122.677 119.600 0.099 0.000 2.268 1 M HA 0.241 4.721 4.480 -0.000 0.000 0.344 1 M C -1.344 174.971 176.300 0.025 0.000 1.106 1 M CA -1.070 54.242 55.300 0.020 0.000 1.010 1 M CB 0.870 33.435 32.600 -0.057 0.000 1.649 1 M HN 0.293 nan 8.290 nan 0.000 0.443 2 L N 5.934 127.171 121.223 0.022 0.000 2.319 2 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 2 L C -1.733 175.183 176.870 0.076 0.000 1.005 2 L CA -0.077 54.801 54.840 0.063 0.000 0.828 2 L CB 1.093 43.195 42.059 0.072 0.000 1.227 2 L HN 0.658 nan 8.230 nan 0.000 0.415 3 F N 5.624 125.567 119.950 -0.012 0.000 2.396 3 F HA 0.568 5.095 4.527 -0.000 0.000 0.343 3 F C -0.152 175.669 175.800 0.034 0.000 1.104 3 F CA -0.251 57.735 58.000 -0.024 0.000 1.161 3 F CB 0.740 39.699 39.000 -0.068 0.000 1.146 3 F HN 0.315 nan 8.300 nan 0.000 0.522 4 I N 5.324 125.855 120.570 -0.064 0.000 2.410 4 I HA 0.272 4.441 4.170 -0.000 0.000 0.286 4 I C -0.318 175.862 176.117 0.105 0.000 1.009 4 I CA -0.249 61.090 61.300 0.064 0.000 1.111 4 I CB 1.584 39.578 38.000 -0.010 0.000 1.262 4 I HN 0.529 nan 8.210 nan 0.000 0.443 5 S N 4.289 120.132 115.700 0.238 0.000 2.841 5 S HA 0.973 5.442 4.470 -0.000 0.000 0.318 5 S C -0.933 173.735 174.600 0.113 0.000 1.127 5 S CA -0.308 58.027 58.200 0.224 0.000 0.883 5 S CB 2.081 65.461 63.200 0.300 0.000 1.271 5 S HN 0.729 nan 8.310 nan 0.000 0.567 6 A N -0.140 122.735 122.820 0.092 0.000 2.583 6 A HA 0.598 4.918 4.320 -0.000 0.000 0.289 6 A C 0.839 178.456 177.584 0.054 0.000 1.151 6 A CA 0.181 52.252 52.037 0.055 0.000 0.695 6 A CB 0.228 19.252 19.000 0.039 0.000 1.290 6 A HN 1.003 nan 8.150 nan 0.000 0.419 7 T N -0.984 113.601 114.554 0.052 0.000 2.788 7 T HA 0.019 4.368 4.350 -0.000 0.000 0.268 7 T C 0.815 175.561 174.700 0.077 0.000 1.044 7 T CA 1.733 63.871 62.100 0.065 0.000 1.139 7 T CB -0.265 68.656 68.868 0.088 0.000 0.867 7 T HN 0.659 nan 8.240 nan 0.000 0.454 8 N N -1.054 117.693 118.700 0.078 0.000 3.378 8 N HA 0.217 4.957 4.740 -0.000 0.000 0.294 8 N C -1.228 174.305 175.510 0.039 0.000 1.544 8 N CA -0.340 52.742 53.050 0.053 0.000 0.872 8 N CB 1.415 39.929 38.487 0.044 0.000 1.670 8 N HN 0.161 nan 8.380 nan 0.000 0.551 9 T N 0.335 114.903 114.554 0.024 0.000 2.856 9 T HA 0.092 4.442 4.350 -0.000 0.000 0.306 9 T C 0.626 175.327 174.700 0.002 0.000 1.062 9 T CA 0.828 62.935 62.100 0.011 0.000 1.083 9 T CB -0.257 68.614 68.868 0.004 0.000 0.984 9 T HN 0.666 nan 8.240 nan 0.000 0.542 10 N N 0.752 119.447 118.700 -0.008 0.000 2.735 10 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 10 N C 0.449 175.954 175.510 -0.007 0.000 1.083 10 N CA 1.123 54.164 53.050 -0.016 0.000 0.703 10 N CB -1.215 37.259 38.487 -0.022 0.000 1.005 10 N HN 0.706 nan 8.380 nan 0.000 0.550 11 A N -0.910 121.912 122.820 0.004 0.000 2.140 11 A HA 0.620 4.940 4.320 -0.000 0.000 0.209 11 A C 1.683 179.259 177.584 -0.014 0.000 1.181 11 A CA 1.205 53.258 52.037 0.027 0.000 0.824 11 A CB 0.176 19.208 19.000 0.053 0.000 0.879 11 A HN 1.400 nan 8.150 nan 0.000 0.480 12 G N -0.547 108.227 108.800 -0.043 0.000 2.200 12 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.145 12 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.145 12 G C 0.789 175.618 174.900 -0.118 0.000 1.021 12 G CA 0.400 45.448 45.100 -0.086 0.000 0.720 12 G HN 0.311 nan 8.290 nan 0.000 0.494 13 K N 0.069 120.424 120.400 -0.075 0.000 2.015 13 K HA -0.140 4.180 4.320 -0.000 0.000 0.216 13 K C 2.575 179.158 176.600 -0.027 0.000 1.052 13 K CA 2.224 58.476 56.287 -0.058 0.000 0.937 13 K CB -0.384 32.106 32.500 -0.017 0.000 0.719 13 K HN 0.332 nan 8.250 nan 0.000 0.446 14 T N 0.573 115.121 114.554 -0.009 0.000 2.674 14 T HA -0.142 4.207 4.350 -0.000 0.000 0.265 14 T C 2.037 176.788 174.700 0.087 0.000 1.039 14 T CA 1.888 64.023 62.100 0.058 0.000 1.150 14 T CB -0.486 68.343 68.868 -0.065 0.000 0.864 14 T HN 0.283 nan 8.240 nan 0.000 0.427 15 T N 1.308 115.863 114.554 0.002 0.000 2.652 15 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 15 T C 2.332 177.014 174.700 -0.030 0.000 1.039 15 T CA 1.443 63.541 62.100 -0.002 0.000 1.153 15 T CB -0.735 68.114 68.868 -0.033 0.000 0.863 15 T HN 0.442 nan 8.240 nan 0.000 0.428 16 C N 1.456 120.640 119.300 -0.193 0.000 2.429 16 C HA 0.100 4.560 4.460 -0.000 0.000 0.277 16 C C 3.189 178.125 174.990 -0.089 0.000 1.262 16 C CA 0.235 58.972 59.018 -0.467 0.000 1.733 16 C CB -1.475 25.558 27.740 -1.179 0.000 2.010 16 C HN 0.667 nan 8.230 nan 0.000 0.483 17 A N 0.869 123.665 122.820 -0.040 0.000 1.892 17 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 17 A C 2.231 179.827 177.584 0.019 0.000 1.188 17 A CA 1.819 53.869 52.037 0.022 0.000 0.631 17 A CB -0.575 18.466 19.000 0.068 0.000 0.822 17 A HN 0.685 nan 8.150 nan 0.000 0.447 18 R N -0.810 119.732 120.500 0.070 0.000 2.073 18 R HA -0.030 4.309 4.340 -0.000 0.000 0.234 18 R C 2.174 178.529 176.300 0.093 0.000 1.134 18 R CA 1.417 57.553 56.100 0.060 0.000 0.952 18 R CB -0.588 29.783 30.300 0.119 0.000 0.850 18 R HN 0.513 nan 8.270 nan 0.000 0.433 19 L N 0.562 121.876 121.223 0.151 0.000 2.043 19 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 19 L C 2.445 179.444 176.870 0.215 0.000 1.075 19 L CA 0.903 55.867 54.840 0.206 0.000 0.752 19 L CB -0.414 41.837 42.059 0.320 0.000 0.891 19 L HN 0.201 nan 8.230 nan 0.000 0.432 20 L N -0.184 121.204 121.223 0.275 0.000 2.027 20 L HA -0.113 4.226 4.340 -0.000 0.000 0.206 20 L C 2.622 179.587 176.870 0.159 0.000 1.074 20 L CA 2.038 57.009 54.840 0.218 0.000 0.745 20 L CB -0.819 41.404 42.059 0.273 0.000 0.898 20 L HN 0.144 nan 8.230 nan 0.000 0.433 21 A N -0.930 121.938 122.820 0.080 0.000 1.883 21 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 21 A C 2.316 179.929 177.584 0.049 0.000 1.186 21 A CA 1.946 53.992 52.037 0.016 0.000 0.624 21 A CB -0.835 18.110 19.000 -0.093 0.000 0.822 21 A HN 0.668 nan 8.150 nan 0.000 0.444 22 Q N -1.845 117.996 119.800 0.069 0.000 2.045 22 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 22 Q C 1.990 178.047 176.000 0.096 0.000 0.991 22 Q CA 2.405 58.253 55.803 0.075 0.000 0.851 22 Q CB -0.415 28.378 28.738 0.091 0.000 0.911 22 Q HN 0.750 nan 8.270 nan 0.000 0.418 23 Y N 0.369 120.678 120.300 0.015 0.000 2.145 23 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 23 Y C 2.371 178.276 175.900 0.010 0.000 1.145 23 Y CA 1.649 59.752 58.100 0.005 0.000 1.148 23 Y CB -0.694 37.759 38.460 -0.011 0.000 0.981 23 Y HN 0.316 nan 8.280 nan 0.000 0.507 24 C N 0.880 120.237 119.300 0.094 0.000 2.413 24 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 24 C C 2.595 177.557 174.990 -0.046 0.000 1.228 24 C CA 1.575 60.603 59.018 0.016 0.000 1.731 24 C CB -1.359 26.431 27.740 0.084 0.000 2.042 24 C HN 0.636 nan 8.230 nan 0.000 0.468 25 N N 0.978 119.671 118.700 -0.011 0.000 2.149 25 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 25 N C 1.803 177.286 175.510 -0.044 0.000 1.019 25 N CA 1.674 54.719 53.050 -0.008 0.000 0.857 25 N CB -0.481 38.012 38.487 0.011 0.000 0.997 25 N HN 0.580 nan 8.380 nan 0.000 0.426 26 A N 0.216 122.986 122.820 -0.084 0.000 1.969 26 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 26 A C 2.250 179.742 177.584 -0.154 0.000 1.169 26 A CA 0.915 52.886 52.037 -0.110 0.000 0.635 26 A CB -0.596 18.330 19.000 -0.124 0.000 0.810 26 A HN 0.435 nan 8.150 nan 0.000 0.445 27 C N -0.721 118.442 119.300 -0.229 0.000 2.573 27 C HA 0.438 4.898 4.460 -0.000 0.000 0.273 27 C C 1.917 176.848 174.990 -0.099 0.000 1.346 27 C CA 0.146 59.039 59.018 -0.208 0.000 1.702 27 C CB -1.419 26.136 27.740 -0.307 0.000 1.751 27 C HN 1.043 nan 8.230 nan 0.000 0.583 28 G N 0.427 109.187 108.800 -0.066 0.000 2.148 28 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 28 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 28 G C 0.047 174.947 174.900 -0.000 0.000 0.981 28 G CA 0.318 45.402 45.100 -0.027 0.000 0.670 28 G HN 0.434 nan 8.290 nan 0.000 0.528 29 V N 1.342 121.258 119.914 0.004 0.000 2.339 29 V HA 0.371 4.491 4.120 -0.000 0.000 0.261 29 V C 1.011 177.150 176.094 0.075 0.000 1.058 29 V CA -0.314 62.015 62.300 0.048 0.000 0.897 29 V CB 1.157 33.011 31.823 0.053 0.000 1.052 29 V HN 0.268 nan 8.190 nan 0.000 0.480 30 K N 3.452 123.915 120.400 0.106 0.000 2.361 30 K HA 0.205 4.525 4.320 -0.000 0.000 0.283 30 K C 0.263 177.017 176.600 0.256 0.000 1.078 30 K CA 0.017 56.403 56.287 0.166 0.000 1.041 30 K CB -0.128 32.451 32.500 0.132 0.000 0.932 30 K HN 0.894 nan 8.250 nan 0.000 0.462 31 T N 4.222 118.881 114.554 0.175 0.000 2.809 31 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 31 T C -0.238 174.382 174.700 -0.134 0.000 0.992 31 T CA -0.540 61.590 62.100 0.050 0.000 0.957 31 T CB 0.906 69.776 68.868 0.005 0.000 0.942 31 T HN 0.595 nan 8.240 nan 0.000 0.439 32 I N 3.356 123.692 120.570 -0.390 0.000 2.498 32 I HA 0.572 4.742 4.170 -0.000 0.000 0.301 32 I C -1.224 174.571 176.117 -0.537 0.000 0.984 32 I CA -1.281 59.624 61.300 -0.657 0.000 1.204 32 I CB 0.979 38.228 38.000 -1.251 0.000 1.362 32 I HN 0.524 nan 8.210 nan 0.000 0.471 33 L N 7.665 128.536 121.223 -0.586 0.000 2.325 33 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 33 L C -1.116 175.410 176.870 -0.573 0.000 1.004 33 L CA -0.481 53.887 54.840 -0.787 0.000 0.823 33 L CB 1.487 42.751 42.059 -1.324 0.000 1.236 33 L HN 0.459 nan 8.230 nan 0.000 0.415 34 L N 3.601 124.600 121.223 -0.373 0.000 2.365 34 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 34 L C -0.465 176.491 176.870 0.142 0.000 1.000 34 L CA -0.780 53.988 54.840 -0.120 0.000 0.819 34 L CB 2.198 44.133 42.059 -0.206 0.000 1.284 34 L HN 0.389 nan 8.230 nan 0.000 0.418 35 K N 4.326 124.788 120.400 0.103 0.000 2.606 35 K HA 0.340 4.660 4.320 -0.000 0.000 0.196 35 K C -2.024 174.545 176.600 -0.051 0.000 1.048 35 K CA -1.846 54.449 56.287 0.013 0.000 1.017 35 K CB 0.898 33.297 32.500 -0.169 0.000 1.413 35 K HN 0.089 nan 8.250 nan 0.000 0.568 36 P HA -0.115 nan 4.420 nan 0.000 0.216 36 P C -0.153 177.293 177.300 0.243 0.000 1.153 36 P CA 1.087 64.334 63.100 0.245 0.000 0.848 36 P CB 0.337 32.355 31.700 0.531 0.000 0.787 37 I N -0.655 120.042 120.570 0.211 0.000 2.436 37 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 37 I C 0.003 176.188 176.117 0.114 0.000 1.010 37 I CA -0.766 60.657 61.300 0.205 0.000 1.098 37 I CB 2.386 40.506 38.000 0.200 0.000 1.266 37 I HN -0.158 nan 8.210 nan 0.000 0.434 38 E N 4.345 124.603 120.200 0.095 0.000 2.331 38 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 38 E C -1.240 175.421 176.600 0.103 0.000 0.895 38 E CA -0.539 55.886 56.400 0.042 0.000 0.753 38 E CB 2.172 31.838 29.700 -0.056 0.000 1.216 38 E HN 0.683 nan 8.360 nan 0.000 0.434 39 T N -0.092 114.516 114.554 0.090 0.000 2.887 39 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 39 T C 0.739 175.472 174.700 0.056 0.000 1.087 39 T CA -0.201 61.971 62.100 0.120 0.000 1.009 39 T CB 1.501 70.434 68.868 0.108 0.000 1.203 39 T HN 1.024 nan 8.240 nan 0.000 0.518 40 G N -0.026 108.814 108.800 0.066 0.000 2.221 40 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.265 40 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.265 40 G C 0.040 174.961 174.900 0.035 0.000 1.041 40 G CA 0.272 45.401 45.100 0.048 0.000 0.807 40 G HN 1.918 nan 8.290 nan 0.000 0.502 41 V N -3.013 116.919 119.914 0.029 0.000 2.715 41 V HA 0.898 5.017 4.120 -0.000 0.000 0.310 41 V C -0.290 175.832 176.094 0.046 0.000 1.054 41 V CA -1.478 60.825 62.300 0.006 0.000 0.928 41 V CB 2.326 34.129 31.823 -0.034 0.000 1.007 41 V HN 0.347 nan 8.190 nan 0.000 0.437 42 N N 2.158 120.895 118.700 0.063 0.000 2.576 42 N HA 0.347 5.087 4.740 -0.000 0.000 0.269 42 N C -0.039 175.471 175.510 0.000 0.000 1.058 42 N CA -0.275 52.861 53.050 0.143 0.000 0.860 42 N CB 1.790 40.374 38.487 0.161 0.000 1.249 42 N HN 0.772 nan 8.380 nan 0.000 0.525 43 D N 1.908 122.303 120.400 -0.009 0.000 2.269 43 D HA 0.014 4.653 4.640 -0.000 0.000 0.208 43 D C 1.562 177.775 176.300 -0.145 0.000 0.963 43 D CA 0.576 54.539 54.000 -0.061 0.000 0.864 43 D CB 0.262 41.067 40.800 0.009 0.000 0.936 43 D HN 0.658 nan 8.370 nan 0.000 0.505 44 A N 0.443 123.234 122.820 -0.047 0.000 1.969 44 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 44 A C 1.945 179.491 177.584 -0.063 0.000 1.169 44 A CA 0.901 52.927 52.037 -0.019 0.000 0.635 44 A CB -0.064 18.951 19.000 0.025 0.000 0.810 44 A HN 0.103 nan 8.150 nan 0.000 0.445 45 I N -1.343 119.156 120.570 -0.118 0.000 3.039 45 I HA 0.105 4.275 4.170 -0.000 0.000 0.270 45 I C 0.475 176.489 176.117 -0.172 0.000 1.150 45 I CA 0.481 61.728 61.300 -0.089 0.000 1.448 45 I CB -1.096 36.875 38.000 -0.048 0.000 1.197 45 I HN 0.436 nan 8.210 nan 0.000 0.450 46 N N 0.056 118.571 118.700 -0.308 0.000 2.372 46 N HA 0.218 4.957 4.740 -0.000 0.000 0.285 46 N C -0.540 174.591 175.510 -0.632 0.000 1.008 46 N CA -0.151 52.715 53.050 -0.306 0.000 0.880 46 N CB 0.701 39.090 38.487 -0.162 0.000 1.239 46 N HN 0.048 nan 8.380 nan 0.000 0.484 47 H N 1.148 119.981 119.070 -0.396 0.000 2.467 47 H HA 0.371 4.927 4.556 -0.000 0.000 0.275 47 H C -0.241 174.707 175.328 -0.634 0.000 1.131 47 H CA -0.287 55.252 56.048 -0.847 0.000 0.989 47 H CB 0.751 30.250 29.762 -0.437 0.000 1.696 47 H HN 0.442 nan 8.280 nan 0.000 0.574 48 S N -0.201 115.310 115.700 -0.314 0.000 2.663 48 S HA 0.051 4.521 4.470 -0.000 0.000 0.243 48 S C 0.675 175.245 174.600 -0.050 0.000 1.009 48 S CA -0.328 57.805 58.200 -0.112 0.000 0.988 48 S CB 0.256 63.414 63.200 -0.069 0.000 0.896 48 S HN 0.515 nan 8.310 nan 0.000 0.502 49 S N 1.489 117.201 115.700 0.020 0.000 2.580 49 S HA 0.094 4.564 4.470 -0.000 0.000 0.266 49 S C 0.671 175.239 174.600 -0.053 0.000 1.354 49 S CA -0.228 58.000 58.200 0.047 0.000 1.008 49 S CB 0.388 63.675 63.200 0.145 0.000 0.898 49 S HN 0.119 nan 8.310 nan 0.000 0.555 50 D N 1.705 121.980 120.400 -0.208 0.000 2.116 50 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 50 D C 2.278 178.195 176.300 -0.639 0.000 0.998 50 D CA 2.024 55.731 54.000 -0.487 0.000 0.836 50 D CB -1.064 39.394 40.800 -0.571 0.000 0.951 50 D HN 0.723 nan 8.370 nan 0.000 0.449 51 A N 0.471 123.038 122.820 -0.422 0.000 1.883 51 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 51 A C 1.934 179.390 177.584 -0.213 0.000 1.186 51 A CA 2.005 53.842 52.037 -0.333 0.000 0.624 51 A CB -1.081 17.722 19.000 -0.329 0.000 0.822 51 A HN 0.335 nan 8.150 nan 0.000 0.444 52 H N -0.218 118.781 119.070 -0.118 0.000 2.319 52 H HA -0.058 4.497 4.556 -0.000 0.000 0.299 52 H C 1.973 177.300 175.328 -0.002 0.000 1.092 52 H CA 1.891 57.918 56.048 -0.036 0.000 1.302 52 H CB -0.244 29.511 29.762 -0.012 0.000 1.373 52 H HN 0.376 nan 8.280 nan 0.000 0.497 53 L N -0.696 120.586 121.223 0.099 0.000 2.046 53 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 53 L C 1.985 178.991 176.870 0.226 0.000 1.077 53 L CA 0.861 55.768 54.840 0.112 0.000 0.747 53 L CB -0.413 41.680 42.059 0.057 0.000 0.896 53 L HN 0.259 nan 8.230 nan 0.000 0.432 54 F N -0.069 119.857 119.950 -0.039 0.000 2.134 54 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 54 F C 2.346 178.096 175.800 -0.084 0.000 1.097 54 F CA 0.972 58.924 58.000 -0.080 0.000 1.264 54 F CB -1.021 37.902 39.000 -0.128 0.000 1.001 54 F HN 0.023 nan 8.300 nan 0.000 0.479 55 L N 0.631 121.933 121.223 0.131 0.000 2.012 55 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 55 L C 2.469 179.364 176.870 0.042 0.000 1.073 55 L CA 2.000 56.862 54.840 0.036 0.000 0.748 55 L CB -1.301 40.754 42.059 -0.008 0.000 0.891 55 L HN 0.327 nan 8.230 nan 0.000 0.431 56 Q N -1.155 118.684 119.800 0.066 0.000 2.170 56 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 56 Q C 1.520 177.548 176.000 0.047 0.000 0.976 56 Q CA 1.984 57.822 55.803 0.058 0.000 0.858 56 Q CB -0.099 28.682 28.738 0.071 0.000 0.907 56 Q HN 0.563 nan 8.270 nan 0.000 0.433 57 D N 0.470 120.900 120.400 0.050 0.000 2.149 57 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 57 D C 1.515 177.810 176.300 -0.007 0.000 0.972 57 D CA 0.771 54.782 54.000 0.018 0.000 0.835 57 D CB -0.231 40.569 40.800 -0.000 0.000 0.966 57 D HN 0.285 nan 8.370 nan 0.000 0.476 58 N N 0.567 119.251 118.700 -0.028 0.000 2.223 58 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 58 N C 1.561 177.086 175.510 0.026 0.000 1.016 58 N CA 0.491 53.517 53.050 -0.040 0.000 0.863 58 N CB -0.092 38.344 38.487 -0.084 0.000 0.983 58 N HN 0.210 nan 8.380 nan 0.000 0.429 59 R N 0.362 120.882 120.500 0.032 0.000 2.237 59 R HA 0.090 4.430 4.340 -0.000 0.000 0.219 59 R C 1.808 178.136 176.300 0.046 0.000 1.080 59 R CA 0.330 56.457 56.100 0.045 0.000 0.995 59 R CB -0.148 30.175 30.300 0.039 0.000 0.875 59 R HN 0.250 nan 8.270 nan 0.000 0.462 60 L N 0.158 121.405 121.223 0.040 0.000 2.362 60 L HA -0.134 4.205 4.340 -0.000 0.000 0.219 60 L C 1.733 178.634 176.870 0.051 0.000 1.134 60 L CA 0.958 55.821 54.840 0.038 0.000 0.807 60 L CB -0.085 41.992 42.059 0.030 0.000 0.927 60 L HN 0.209 nan 8.230 nan 0.000 0.447 61 L N -1.619 119.650 121.223 0.077 0.000 2.362 61 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 61 L C 0.303 177.244 176.870 0.119 0.000 1.060 61 L CA 0.345 55.253 54.840 0.114 0.000 0.827 61 L CB 0.333 42.519 42.059 0.211 0.000 1.027 61 L HN 0.030 nan 8.230 nan 0.000 0.474 62 D N -0.807 119.672 120.400 0.132 0.000 2.336 62 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 62 D C 0.707 177.062 176.300 0.093 0.000 1.326 62 D CA -0.283 53.791 54.000 0.124 0.000 0.973 62 D CB 0.982 41.902 40.800 0.200 0.000 1.255 62 D HN -0.286 nan 8.370 nan 0.000 0.558 63 R N 1.513 122.051 120.500 0.064 0.000 2.152 63 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 63 R C 1.658 177.988 176.300 0.051 0.000 1.117 63 R CA 1.481 57.611 56.100 0.050 0.000 0.981 63 R CB -0.698 29.624 30.300 0.036 0.000 0.870 63 R HN 0.480 nan 8.270 nan 0.000 0.451 64 S N -0.492 115.242 115.700 0.057 0.000 2.507 64 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 64 S C 1.099 175.737 174.600 0.064 0.000 0.988 64 S CA 0.016 58.248 58.200 0.054 0.000 0.944 64 S CB -0.332 62.899 63.200 0.052 0.000 0.762 64 S HN 0.207 nan 8.310 nan 0.000 0.526 65 L N 2.505 123.776 121.223 0.080 0.000 2.461 65 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 65 L C 0.842 177.745 176.870 0.054 0.000 1.197 65 L CA 0.093 54.986 54.840 0.089 0.000 0.836 65 L CB 0.751 42.870 42.059 0.100 0.000 1.105 65 L HN 0.421 nan 8.230 nan 0.000 0.477 66 T N -0.536 114.046 114.554 0.047 0.000 2.901 66 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 66 T C 0.599 175.281 174.700 -0.029 0.000 1.084 66 T CA -0.891 61.217 62.100 0.013 0.000 1.008 66 T CB 1.497 70.376 68.868 0.019 0.000 1.170 66 T HN 0.417 nan 8.240 nan 0.000 0.509 67 L N 1.720 122.897 121.223 -0.077 0.000 2.013 67 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 67 L C 3.022 179.786 176.870 -0.176 0.000 1.073 67 L CA 2.989 57.727 54.840 -0.170 0.000 0.753 67 L CB -1.112 40.803 42.059 -0.240 0.000 0.890 67 L HN 0.986 nan 8.230 nan 0.000 0.432 68 K N -1.209 119.127 120.400 -0.106 0.000 2.360 68 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 68 K C 1.748 178.351 176.600 0.006 0.000 1.046 68 K CA 1.715 57.956 56.287 -0.076 0.000 0.945 68 K CB -1.039 31.451 32.500 -0.018 0.000 0.750 68 K HN 0.582 nan 8.250 nan 0.000 0.464 69 D N 0.017 120.444 120.400 0.045 0.000 2.224 69 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 69 D C 1.684 178.108 176.300 0.206 0.000 0.965 69 D CA 1.597 55.731 54.000 0.223 0.000 0.852 69 D CB 0.226 41.160 40.800 0.223 0.000 0.947 69 D HN 0.760 nan 8.370 nan 0.000 0.494 70 I N -3.537 116.913 120.570 -0.201 0.000 4.227 70 I HA 0.254 4.424 4.170 -0.000 0.000 0.334 70 I C 0.180 175.833 176.117 -0.773 0.000 1.341 70 I CA -0.206 60.859 61.300 -0.392 0.000 1.123 70 I CB 0.969 38.822 38.000 -0.244 0.000 1.097 70 I HN -0.261 nan 8.210 nan 0.000 0.399 71 S N -0.248 114.851 115.700 -1.003 0.000 2.575 71 S HA 0.625 5.095 4.470 -0.000 0.000 0.278 71 S C -0.481 173.587 174.600 -0.885 0.000 1.139 71 S CA -0.476 57.190 58.200 -0.890 0.000 0.954 71 S CB 1.233 64.174 63.200 -0.432 0.000 1.054 71 S HN 0.233 nan 8.310 nan 0.000 0.483 72 F N 2.229 122.133 119.950 -0.078 0.000 2.640 72 F HA 0.477 5.004 4.527 -0.000 0.000 0.285 72 F C -0.220 175.302 175.800 -0.464 0.000 1.031 72 F CA -0.342 57.516 58.000 -0.237 0.000 1.240 72 F CB 0.130 39.014 39.000 -0.194 0.000 1.011 72 F HN 0.469 nan 8.300 nan 0.000 0.656 73 Y N 1.495 121.819 120.300 0.040 0.000 2.328 73 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 73 Y C -0.211 175.486 175.900 -0.338 0.000 0.958 73 Y CA -1.151 56.861 58.100 -0.147 0.000 1.167 73 Y CB 1.183 39.677 38.460 0.058 0.000 1.151 73 Y HN -0.274 nan 8.280 nan 0.000 0.470 74 R N 3.576 123.740 120.500 -0.560 0.000 2.538 74 R HA 0.552 4.892 4.340 -0.000 0.000 0.292 74 R C -1.868 173.991 176.300 -0.735 0.000 1.008 74 R CA -1.001 54.809 56.100 -0.483 0.000 0.896 74 R CB 1.892 32.006 30.300 -0.310 0.000 1.187 74 R HN 0.586 nan 8.270 nan 0.000 0.440 75 Y N 0.355 120.591 120.300 -0.106 0.000 2.512 75 Y HA 0.305 4.855 4.550 -0.000 0.000 0.348 75 Y C 1.309 177.110 175.900 -0.165 0.000 0.990 75 Y CA -1.055 56.959 58.100 -0.143 0.000 1.033 75 Y CB 1.367 39.806 38.460 -0.036 0.000 1.259 75 Y HN 0.512 nan 8.280 nan 0.000 0.461 76 H N 0.175 119.340 119.070 0.158 0.000 2.395 76 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 76 H C 0.492 175.861 175.328 0.068 0.000 1.070 76 H CA 0.826 56.920 56.048 0.078 0.000 1.356 76 H CB 0.345 30.138 29.762 0.052 0.000 1.401 76 H HN 0.450 nan 8.280 nan 0.000 0.524 77 K N 1.835 122.352 120.400 0.195 0.000 2.451 77 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 77 K C -0.348 176.292 176.600 0.067 0.000 1.020 77 K CA -0.104 56.245 56.287 0.103 0.000 1.008 77 K CB 0.647 33.181 32.500 0.057 0.000 0.917 77 K HN -0.151 nan 8.250 nan 0.000 0.478 78 V N 5.149 125.089 119.914 0.043 0.000 2.223 78 V HA 0.076 4.196 4.120 -0.000 0.000 0.249 78 V C 0.006 176.105 176.094 0.009 0.000 1.233 78 V CA 0.039 62.355 62.300 0.026 0.000 1.131 78 V CB -0.753 31.081 31.823 0.018 0.000 1.298 78 V HN 0.857 nan 8.190 nan 0.000 0.498 79 S N 2.752 118.454 115.700 0.003 0.000 2.661 79 S HA 0.823 5.293 4.470 -0.000 0.000 0.268 79 S C -0.309 174.276 174.600 -0.025 0.000 1.162 79 S CA -0.295 57.895 58.200 -0.016 0.000 0.817 79 S CB 1.586 64.767 63.200 -0.031 0.000 1.141 79 S HN 1.086 nan 8.310 nan 0.000 0.477 80 A N 1.393 124.193 122.820 -0.035 0.000 2.531 80 A HA 0.531 4.851 4.320 -0.000 0.000 0.236 80 A C -1.587 175.943 177.584 -0.090 0.000 1.062 80 A CA -0.899 51.113 52.037 -0.041 0.000 0.760 80 A CB -0.843 18.134 19.000 -0.038 0.000 0.995 80 A HN 0.676 nan 8.150 nan 0.000 0.501 81 P HA -0.178 nan 4.420 nan 0.000 0.216 81 P C 1.664 178.789 177.300 -0.293 0.000 1.153 81 P CA 0.893 63.882 63.100 -0.186 0.000 0.858 81 P CB 0.009 31.664 31.700 -0.075 0.000 0.789 82 L N -0.800 120.312 121.223 -0.186 0.000 2.013 82 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 82 L C 2.050 178.809 176.870 -0.185 0.000 1.073 82 L CA 2.078 56.814 54.840 -0.174 0.000 0.753 82 L CB -1.266 40.727 42.059 -0.110 0.000 0.890 82 L HN -0.135 nan 8.230 nan 0.000 0.432 83 I N -0.034 120.443 120.570 -0.156 0.000 2.202 83 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 83 I C 2.725 178.739 176.117 -0.172 0.000 1.091 83 I CA 1.428 62.652 61.300 -0.127 0.000 1.368 83 I CB -2.070 35.879 38.000 -0.086 0.000 1.058 83 I HN 0.372 nan 8.210 nan 0.000 0.410 84 A N 0.513 123.178 122.820 -0.259 0.000 1.865 84 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 84 A C 2.339 179.631 177.584 -0.487 0.000 1.191 84 A CA 2.066 53.889 52.037 -0.356 0.000 0.623 84 A CB -0.883 17.817 19.000 -0.501 0.000 0.826 84 A HN 0.514 nan 8.150 nan 0.000 0.444 85 Q N -0.234 119.116 119.800 -0.750 0.000 2.014 85 Q HA -0.299 4.041 4.340 -0.000 0.000 0.207 85 Q C 2.183 178.102 176.000 -0.135 0.000 0.993 85 Q CA 2.536 58.067 55.803 -0.454 0.000 0.850 85 Q CB -0.496 28.050 28.738 -0.320 0.000 0.916 85 Q HN 0.796 nan 8.270 nan 0.000 0.417 86 Q N -0.100 119.622 119.800 -0.130 0.000 2.152 86 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 86 Q C 2.033 178.015 176.000 -0.029 0.000 0.985 86 Q CA 1.777 57.544 55.803 -0.060 0.000 0.863 86 Q CB -0.078 28.623 28.738 -0.062 0.000 0.904 86 Q HN 0.515 nan 8.270 nan 0.000 0.422 87 E N 0.370 120.546 120.200 -0.039 0.000 2.086 87 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 87 E C 1.326 177.947 176.600 0.036 0.000 0.975 87 E CA 0.722 57.120 56.400 -0.004 0.000 0.813 87 E CB 0.288 29.983 29.700 -0.009 0.000 0.768 87 E HN 0.334 nan 8.360 nan 0.000 0.457 88 E N -0.595 119.643 120.200 0.063 0.000 2.307 88 E HA -0.011 4.338 4.350 -0.000 0.000 0.195 88 E C -0.073 176.619 176.600 0.152 0.000 0.975 88 E CA 0.245 56.728 56.400 0.139 0.000 0.878 88 E CB 0.641 30.486 29.700 0.242 0.000 0.845 88 E HN -0.025 nan 8.360 nan 0.000 0.488 89 D N -0.507 119.984 120.400 0.150 0.000 2.968 89 D HA 0.122 4.762 4.640 -0.000 0.000 0.301 89 D C -2.202 174.158 176.300 0.100 0.000 1.226 89 D CA -1.843 52.248 54.000 0.152 0.000 0.746 89 D CB 0.818 41.767 40.800 0.249 0.000 1.278 89 D HN -0.167 nan 8.370 nan 0.000 0.544 90 P HA -0.076 nan 4.420 nan 0.000 0.216 90 P C 0.882 178.204 177.300 0.037 0.000 1.150 90 P CA 0.855 63.976 63.100 0.035 0.000 0.837 90 P CB 0.351 32.067 31.700 0.026 0.000 0.786 91 N N -0.797 117.932 118.700 0.048 0.000 2.449 91 N HA 0.129 4.869 4.740 -0.000 0.000 0.191 91 N C 0.259 175.803 175.510 0.056 0.000 1.161 91 N CA 0.348 53.424 53.050 0.044 0.000 0.863 91 N CB -0.044 38.467 38.487 0.041 0.000 0.980 91 N HN 0.066 nan 8.380 nan 0.000 0.458 92 A N 0.977 123.843 122.820 0.076 0.000 3.216 92 A HA 0.433 4.753 4.320 -0.000 0.000 0.321 92 A C -2.584 175.061 177.584 0.103 0.000 1.042 92 A CA -1.146 50.956 52.037 0.108 0.000 0.838 92 A CB 0.679 19.771 19.000 0.153 0.000 1.136 92 A HN -0.116 nan 8.150 nan 0.000 0.483 93 P HA 0.153 nan 4.420 nan 0.000 0.268 93 P C 0.004 177.257 177.300 -0.077 0.000 1.208 93 P CA 0.121 63.206 63.100 -0.023 0.000 0.777 93 P CB 0.502 32.183 31.700 -0.031 0.000 0.875 94 I N 1.830 122.255 120.570 -0.242 0.000 2.618 94 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 94 I C 0.869 176.792 176.117 -0.324 0.000 1.146 94 I CA 0.493 61.436 61.300 -0.595 0.000 1.425 94 I CB 0.115 37.682 38.000 -0.721 0.000 1.383 94 I HN 0.237 nan 8.210 nan 0.000 0.562 95 D N 5.332 125.609 120.400 -0.204 0.000 2.443 95 D HA 0.095 4.734 4.640 -0.000 0.000 0.221 95 D C 1.191 177.464 176.300 -0.045 0.000 1.097 95 D CA -0.338 53.640 54.000 -0.037 0.000 0.865 95 D CB 1.186 42.036 40.800 0.083 0.000 1.034 95 D HN 0.663 nan 8.370 nan 0.000 0.511 96 T N 0.574 115.067 114.554 -0.103 0.000 2.867 96 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 96 T C 1.216 175.962 174.700 0.075 0.000 1.057 96 T CA 0.721 62.762 62.100 -0.098 0.000 1.136 96 T CB 0.147 68.947 68.868 -0.114 0.000 0.874 96 T HN 0.137 nan 8.240 nan 0.000 0.466 97 D N 1.696 122.133 120.400 0.063 0.000 2.084 97 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 97 D C 2.139 178.491 176.300 0.087 0.000 0.990 97 D CA 1.249 55.299 54.000 0.083 0.000 0.826 97 D CB -0.710 40.122 40.800 0.053 0.000 0.971 97 D HN 0.440 nan 8.370 nan 0.000 0.453 98 N N 0.419 119.158 118.700 0.065 0.000 2.018 98 N HA -0.147 4.593 4.740 -0.000 0.000 0.196 98 N C 1.912 177.446 175.510 0.041 0.000 1.043 98 N CA 1.135 54.211 53.050 0.043 0.000 0.856 98 N CB -0.483 38.035 38.487 0.052 0.000 1.042 98 N HN 0.122 nan 8.380 nan 0.000 0.423 99 L N -0.349 120.931 121.223 0.095 0.000 2.043 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 99 L C 2.198 179.220 176.870 0.252 0.000 1.075 99 L CA 1.691 56.623 54.840 0.155 0.000 0.752 99 L CB -0.922 41.270 42.059 0.222 0.000 0.891 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 T N -1.198 113.537 114.554 0.302 0.000 2.708 100 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 100 T C 1.858 176.721 174.700 0.271 0.000 1.037 100 T CA 1.301 63.598 62.100 0.329 0.000 1.146 100 T CB -0.178 68.880 68.868 0.316 0.000 0.865 100 T HN 0.365 nan 8.240 nan 0.000 0.435 101 Q N 0.476 120.377 119.800 0.168 0.000 2.045 101 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 101 Q C 2.727 178.790 176.000 0.104 0.000 0.991 101 Q CA 1.422 57.294 55.803 0.115 0.000 0.851 101 Q CB -0.140 28.624 28.738 0.043 0.000 0.911 101 Q HN 0.415 nan 8.270 nan 0.000 0.418 102 R N 0.134 120.656 120.500 0.037 0.000 2.096 102 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 102 R C 2.337 178.767 176.300 0.216 0.000 1.127 102 R CA 1.015 57.114 56.100 -0.001 0.000 0.968 102 R CB -0.351 29.780 30.300 -0.283 0.000 0.861 102 R HN 0.315 nan 8.270 nan 0.000 0.440 103 L N -0.565 120.806 121.223 0.247 0.000 2.044 103 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 103 L C 2.523 179.519 176.870 0.210 0.000 1.075 103 L CA 1.157 56.166 54.840 0.283 0.000 0.747 103 L CB -0.691 41.456 42.059 0.147 0.000 0.903 103 L HN 0.269 nan 8.230 nan 0.000 0.435 104 H N 0.048 119.223 119.070 0.176 0.000 2.421 104 H HA -0.107 4.448 4.556 -0.000 0.000 0.298 104 H C 2.073 177.471 175.328 0.117 0.000 1.087 104 H CA 1.080 57.204 56.048 0.126 0.000 1.330 104 H CB -0.081 29.727 29.762 0.077 0.000 1.388 104 H HN 0.321 nan 8.280 nan 0.000 0.526 105 N N 0.733 119.548 118.700 0.191 0.000 2.096 105 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 105 N C 1.714 177.247 175.510 0.037 0.000 1.017 105 N CA 1.056 54.133 53.050 0.046 0.000 0.870 105 N CB -0.706 37.726 38.487 -0.093 0.000 1.024 105 N HN 0.217 nan 8.380 nan 0.000 0.434 106 F N 0.710 120.754 119.950 0.156 0.000 2.269 106 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 106 F C 2.532 178.483 175.800 0.253 0.000 1.082 106 F CA 1.391 59.525 58.000 0.224 0.000 1.360 106 F CB -0.909 38.186 39.000 0.158 0.000 1.041 106 F HN 0.148 nan 8.300 nan 0.000 0.512 107 T N -2.344 112.401 114.554 0.320 0.000 3.007 107 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 107 T C 1.828 176.633 174.700 0.175 0.000 1.107 107 T CA 1.007 63.229 62.100 0.203 0.000 1.118 107 T CB -0.371 68.568 68.868 0.119 0.000 0.889 107 T HN 0.247 nan 8.240 nan 0.000 0.506 108 K N 1.049 121.565 120.400 0.193 0.000 2.147 108 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 108 K C 2.280 179.062 176.600 0.303 0.000 1.049 108 K CA 1.787 58.197 56.287 0.204 0.000 0.936 108 K CB -0.127 32.439 32.500 0.111 0.000 0.722 108 K HN 0.683 nan 8.250 nan 0.000 0.446 109 T N -3.241 111.451 114.554 0.230 0.000 3.040 109 T HA 0.148 4.498 4.350 -0.000 0.000 0.266 109 T C -0.058 174.543 174.700 -0.164 0.000 1.005 109 T CA -0.426 61.685 62.100 0.019 0.000 0.906 109 T CB 0.057 68.855 68.868 -0.117 0.000 1.082 109 T HN -0.097 nan 8.240 nan 0.000 0.531 110 Y N 1.417 121.885 120.300 0.279 0.000 2.409 110 Y HA 0.464 5.014 4.550 -0.000 0.000 0.343 110 Y C 0.700 176.755 175.900 0.259 0.000 0.973 110 Y CA -1.416 56.819 58.100 0.225 0.000 1.064 110 Y CB 1.628 40.186 38.460 0.164 0.000 1.207 110 Y HN -0.140 nan 8.280 nan 0.000 0.452 111 D N 1.321 121.945 120.400 0.374 0.000 2.149 111 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 111 D C -0.191 176.193 176.300 0.140 0.000 0.990 111 D CA 1.735 55.893 54.000 0.263 0.000 0.839 111 D CB 0.316 41.241 40.800 0.209 0.000 0.948 111 D HN 0.238 nan 8.370 nan 0.000 0.460 112 L N 0.078 121.404 121.223 0.172 0.000 2.470 112 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 112 L C -1.443 175.459 176.870 0.053 0.000 0.964 112 L CA -0.681 54.222 54.840 0.107 0.000 0.839 112 L CB 2.433 44.549 42.059 0.094 0.000 1.276 112 L HN -0.349 nan 8.230 nan 0.000 0.403 113 V N 6.589 126.513 119.914 0.017 0.000 2.313 113 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 113 V C 0.256 176.284 176.094 -0.110 0.000 1.017 113 V CA -0.378 61.877 62.300 -0.076 0.000 0.823 113 V CB 1.114 32.920 31.823 -0.029 0.000 1.010 113 V HN 0.586 nan 8.190 nan 0.000 0.443 114 I N 5.209 125.670 120.570 -0.183 0.000 2.342 114 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 114 I C -0.373 175.601 176.117 -0.237 0.000 1.010 114 I CA -0.428 60.760 61.300 -0.185 0.000 1.308 114 I CB 1.640 39.512 38.000 -0.212 0.000 1.400 114 I HN 0.268 nan 8.210 nan 0.000 0.488 115 V N 6.282 126.059 119.914 -0.230 0.000 2.350 115 V HA 0.209 4.328 4.120 -0.000 0.000 0.285 115 V C 0.138 175.953 176.094 -0.466 0.000 1.014 115 V CA -0.711 61.406 62.300 -0.305 0.000 0.831 115 V CB 1.380 33.002 31.823 -0.335 0.000 1.000 115 V HN 0.711 nan 8.190 nan 0.000 0.433 116 E N 3.495 123.573 120.200 -0.203 0.000 2.223 116 E HA 0.470 4.819 4.350 -0.000 0.000 0.282 116 E C 0.789 177.225 176.600 -0.273 0.000 1.046 116 E CA -0.072 56.225 56.400 -0.171 0.000 0.857 116 E CB 1.216 30.975 29.700 0.099 0.000 1.055 116 E HN 0.817 nan 8.360 nan 0.000 0.409 117 G N 2.851 111.431 108.800 -0.367 0.000 2.486 117 G HA2 0.442 4.402 3.960 -0.000 0.000 0.272 117 G HA3 0.442 4.402 3.960 -0.000 0.000 0.272 117 G C -0.805 174.141 174.900 0.076 0.000 1.426 117 G CA 0.072 45.170 45.100 -0.002 0.000 1.058 117 G HN 0.643 nan 8.290 nan 0.000 0.531 118 A N -1.961 120.946 122.820 0.145 0.000 2.374 118 A HA 0.776 5.096 4.320 -0.000 0.000 0.305 118 A C 0.714 178.350 177.584 0.087 0.000 1.053 118 A CA 0.683 52.772 52.037 0.086 0.000 0.726 118 A CB 0.869 19.918 19.000 0.083 0.000 1.229 118 A HN 2.562 nan 8.150 nan 0.000 0.431 119 G N 1.591 110.424 108.800 0.055 0.000 2.596 119 G HA2 0.177 4.137 3.960 -0.000 0.000 0.295 119 G HA3 0.177 4.137 3.960 -0.000 0.000 0.295 119 G C 0.820 175.762 174.900 0.071 0.000 1.240 119 G CA 0.459 45.588 45.100 0.050 0.000 0.985 119 G HN 2.089 nan 8.290 nan 0.000 0.555 120 G N -1.991 106.847 108.800 0.064 0.000 2.583 120 G HA2 0.596 4.556 3.960 -0.000 0.000 0.280 120 G HA3 0.596 4.556 3.960 -0.000 0.000 0.280 120 G C 1.280 176.224 174.900 0.073 0.000 1.376 120 G CA 0.008 45.149 45.100 0.067 0.000 1.043 120 G HN 0.867 nan 8.290 nan 0.000 0.538 121 L N -0.911 120.338 121.223 0.042 0.000 2.109 121 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 121 L C 2.228 179.093 176.870 -0.009 0.000 1.086 121 L CA 0.761 55.603 54.840 0.004 0.000 0.760 121 L CB -0.125 41.908 42.059 -0.042 0.000 0.910 121 L HN 0.399 nan 8.230 nan 0.000 0.437 122 C N -0.694 118.607 119.300 0.002 0.000 2.673 122 C HA 0.184 4.644 4.460 -0.000 0.000 0.274 122 C C 1.134 176.129 174.990 0.008 0.000 1.276 122 C CA -0.987 58.030 59.018 -0.001 0.000 1.701 122 C CB -0.766 26.976 27.740 0.004 0.000 1.836 122 C HN 0.041 nan 8.230 nan 0.000 0.596 123 V N 4.949 124.877 119.914 0.022 0.000 2.493 123 V HA 0.116 4.236 4.120 -0.000 0.000 0.292 123 V C -1.725 174.377 176.094 0.014 0.000 1.016 123 V CA -0.374 61.939 62.300 0.022 0.000 1.097 123 V CB 0.189 32.037 31.823 0.041 0.000 0.947 123 V HN 0.308 nan 8.190 nan 0.000 0.479 124 P HA 0.328 nan 4.420 nan 0.000 0.280 124 P C 0.449 177.724 177.300 -0.042 0.000 1.244 124 P CA -0.120 62.967 63.100 -0.022 0.000 0.784 124 P CB 1.597 33.278 31.700 -0.031 0.000 0.913 125 I N 1.173 121.709 120.570 -0.056 0.000 2.947 125 I HA 0.054 4.224 4.170 -0.000 0.000 0.263 125 I C 1.313 177.349 176.117 -0.134 0.000 1.130 125 I CA 0.966 62.203 61.300 -0.105 0.000 1.448 125 I CB 0.032 37.948 38.000 -0.141 0.000 1.222 125 I HN 0.421 nan 8.210 nan 0.000 0.453 126 T N -2.656 111.833 114.554 -0.107 0.000 2.864 126 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 126 T C 0.793 175.455 174.700 -0.064 0.000 1.082 126 T CA -0.686 61.356 62.100 -0.097 0.000 1.009 126 T CB 1.655 70.464 68.868 -0.098 0.000 1.234 126 T HN -0.019 nan 8.240 nan 0.000 0.526 127 L N 0.133 121.324 121.223 -0.054 0.000 2.089 127 L HA -0.111 4.228 4.340 -0.000 0.000 0.213 127 L C 2.390 179.244 176.870 -0.027 0.000 1.079 127 L CA 1.514 56.332 54.840 -0.036 0.000 0.758 127 L CB -0.376 41.666 42.059 -0.030 0.000 0.891 127 L HN 0.686 nan 8.230 nan 0.000 0.433 128 E N -0.734 119.450 120.200 -0.027 0.000 2.460 128 E HA 0.172 4.522 4.350 -0.000 0.000 0.200 128 E C -0.004 176.589 176.600 -0.012 0.000 1.011 128 E CA 0.276 56.667 56.400 -0.015 0.000 0.912 128 E CB 0.646 30.340 29.700 -0.010 0.000 0.953 128 E HN 0.517 nan 8.360 nan 0.000 0.494 129 E N 1.155 121.341 120.200 -0.023 0.000 2.314 129 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 129 E C -0.624 175.965 176.600 -0.018 0.000 0.884 129 E CA -0.742 55.649 56.400 -0.015 0.000 0.753 129 E CB 1.560 31.249 29.700 -0.019 0.000 1.213 129 E HN -0.012 nan 8.360 nan 0.000 0.432 130 N N 1.396 120.096 118.700 -0.001 0.000 2.815 130 N HA 0.269 5.009 4.740 -0.000 0.000 0.315 130 N C 0.623 176.164 175.510 0.051 0.000 1.320 130 N CA -0.684 52.371 53.050 0.009 0.000 0.846 130 N CB 0.419 38.904 38.487 -0.004 0.000 1.344 130 N HN 0.317 nan 8.380 nan 0.000 0.593 131 M N -0.469 119.175 119.600 0.075 0.000 2.108 131 M HA -0.078 4.401 4.480 -0.000 0.000 0.261 131 M C 1.673 177.938 176.300 -0.059 0.000 1.066 131 M CA 1.231 56.618 55.300 0.146 0.000 1.107 131 M CB -1.134 31.581 32.600 0.193 0.000 1.356 131 M HN 0.654 nan 8.290 nan 0.000 0.406 132 L N 1.095 122.244 121.223 -0.123 0.000 2.017 132 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 132 L C 1.886 178.630 176.870 -0.210 0.000 1.073 132 L CA 2.020 56.712 54.840 -0.248 0.000 0.745 132 L CB -0.951 40.950 42.059 -0.263 0.000 0.894 132 L HN 0.233 nan 8.230 nan 0.000 0.432 133 D N -0.789 119.554 120.400 -0.095 0.000 2.116 133 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 133 D C 2.049 178.381 176.300 0.053 0.000 0.998 133 D CA 1.648 55.636 54.000 -0.021 0.000 0.836 133 D CB -0.370 40.441 40.800 0.019 0.000 0.951 133 D HN 0.389 nan 8.370 nan 0.000 0.449 134 F N 2.015 121.903 119.950 -0.102 0.000 2.069 134 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 134 F C 2.278 178.014 175.800 -0.106 0.000 1.113 134 F CA 1.351 59.323 58.000 -0.048 0.000 1.214 134 F CB -0.841 38.177 39.000 0.030 0.000 0.978 134 F HN -0.068 nan 8.300 nan 0.000 0.474 135 A N 0.585 123.106 122.820 -0.499 0.000 1.940 135 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 135 A C 2.424 179.829 177.584 -0.297 0.000 1.176 135 A CA 1.877 53.480 52.037 -0.724 0.000 0.631 135 A CB -1.189 17.117 19.000 -1.156 0.000 0.814 135 A HN 0.512 nan 8.150 nan 0.000 0.446 136 L N -0.843 120.268 121.223 -0.186 0.000 2.027 136 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 136 L C 2.617 179.485 176.870 -0.003 0.000 1.074 136 L CA 1.855 56.654 54.840 -0.068 0.000 0.745 136 L CB -0.418 41.617 42.059 -0.039 0.000 0.898 136 L HN 0.457 nan 8.230 nan 0.000 0.433 137 K N 0.799 121.219 120.400 0.033 0.000 2.063 137 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 137 K C 2.014 178.686 176.600 0.119 0.000 1.048 137 K CA 1.382 57.728 56.287 0.098 0.000 0.928 137 K CB -0.125 32.481 32.500 0.177 0.000 0.713 137 K HN 0.248 nan 8.250 nan 0.000 0.442 138 L N 0.891 122.157 121.223 0.072 0.000 2.549 138 L HA -0.053 4.287 4.340 -0.000 0.000 0.229 138 L C 0.580 177.565 176.870 0.192 0.000 1.158 138 L CA 0.456 55.370 54.840 0.124 0.000 0.842 138 L CB -0.158 41.839 42.059 -0.103 0.000 0.952 138 L HN 0.212 nan 8.230 nan 0.000 0.452 139 K N -0.561 119.897 120.400 0.097 0.000 3.020 139 K HA -0.199 4.120 4.320 -0.000 0.000 0.266 139 K C 0.336 176.978 176.600 0.070 0.000 1.067 139 K CA 0.792 57.127 56.287 0.081 0.000 0.780 139 K CB -1.710 30.849 32.500 0.100 0.000 1.220 139 K HN 0.398 nan 8.250 nan 0.000 0.483 140 A N 0.827 123.666 122.820 0.031 0.000 2.287 140 A HA 0.417 4.736 4.320 -0.000 0.000 0.273 140 A C 0.435 178.035 177.584 0.026 0.000 1.091 140 A CA -0.233 51.821 52.037 0.029 0.000 0.817 140 A CB 0.545 19.571 19.000 0.043 0.000 1.069 140 A HN 0.204 nan 8.150 nan 0.000 0.492 141 K N -0.463 119.948 120.400 0.020 0.000 2.118 141 K HA 0.422 4.741 4.320 -0.000 0.000 0.264 141 K C -0.728 175.972 176.600 0.166 0.000 1.000 141 K CA -0.307 55.996 56.287 0.028 0.000 0.929 141 K CB 1.131 33.518 32.500 -0.189 0.000 1.021 141 K HN 0.625 nan 8.250 nan 0.000 0.463 142 M N 3.497 123.269 119.600 0.286 0.000 2.227 142 M HA 0.291 4.771 4.480 -0.000 0.000 0.335 142 M C -1.844 174.699 176.300 0.404 0.000 1.053 142 M CA -0.934 54.557 55.300 0.317 0.000 0.973 142 M CB 1.037 33.776 32.600 0.232 0.000 1.623 142 M HN 0.423 nan 8.290 nan 0.000 0.434 143 L N 6.667 128.088 121.223 0.331 0.000 2.316 143 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 143 L C -2.068 174.915 176.870 0.188 0.000 1.006 143 L CA -0.418 54.572 54.840 0.251 0.000 0.836 143 L CB 1.290 43.497 42.059 0.247 0.000 1.221 143 L HN 0.865 nan 8.230 nan 0.000 0.418 144 L N 6.026 127.341 121.223 0.152 0.000 2.262 144 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 144 L C -0.695 176.211 176.870 0.059 0.000 1.035 144 L CA -0.305 54.600 54.840 0.109 0.000 0.820 144 L CB 0.699 42.817 42.059 0.099 0.000 1.204 144 L HN 0.481 nan 8.230 nan 0.000 0.424 145 I N 3.553 124.138 120.570 0.025 0.000 2.428 145 I HA 0.265 4.434 4.170 -0.000 0.000 0.289 145 I C 0.442 176.543 176.117 -0.026 0.000 1.019 145 I CA 0.143 61.424 61.300 -0.032 0.000 1.351 145 I CB 1.373 39.312 38.000 -0.102 0.000 1.412 145 I HN 0.554 nan 8.210 nan 0.000 0.513 146 S N 5.130 120.798 115.700 -0.053 0.000 2.537 146 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 146 S C -0.293 174.246 174.600 -0.102 0.000 1.092 146 S CA -0.592 57.548 58.200 -0.099 0.000 1.048 146 S CB 0.773 63.879 63.200 -0.157 0.000 1.053 146 S HN 0.715 nan 8.310 nan 0.000 0.501 147 H N 1.286 120.344 119.070 -0.020 0.000 2.660 147 H HA 0.402 4.958 4.556 -0.000 0.000 0.374 147 H C 0.287 175.607 175.328 -0.013 0.000 1.291 147 H CA 0.049 56.082 56.048 -0.025 0.000 1.437 147 H CB 0.284 30.039 29.762 -0.012 0.000 1.509 147 H HN 0.565 nan 8.280 nan 0.000 0.614 148 D N -0.231 120.238 120.400 0.116 0.000 2.501 148 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 148 D C -0.614 175.824 176.300 0.229 0.000 1.198 148 D CA -0.509 53.519 54.000 0.046 0.000 0.830 148 D CB -0.522 40.195 40.800 -0.138 0.000 1.014 148 D HN 0.410 nan 8.370 nan 0.000 0.496 149 N N 0.580 119.531 118.700 0.419 0.000 2.485 149 N HA 0.228 4.968 4.740 -0.000 0.000 0.280 149 N C -0.125 175.550 175.510 0.274 0.000 1.205 149 N CA -0.816 52.412 53.050 0.295 0.000 0.959 149 N CB 1.302 39.886 38.487 0.162 0.000 1.206 149 N HN 0.040 nan 8.380 nan 0.000 0.545 150 L N 0.901 122.221 121.223 0.162 0.000 2.640 150 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 150 L C 1.275 178.231 176.870 0.143 0.000 1.229 150 L CA 1.499 56.407 54.840 0.114 0.000 0.919 150 L CB -0.883 41.212 42.059 0.060 0.000 1.168 150 L HN 0.910 nan 8.230 nan 0.000 0.496 151 G N 2.990 111.866 108.800 0.126 0.000 2.201 151 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.212 151 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.212 151 G C 0.522 175.519 174.900 0.162 0.000 0.994 151 G CA 0.331 45.511 45.100 0.134 0.000 0.644 151 G HN 1.072 nan 8.290 nan 0.000 0.508 152 L N -0.180 121.120 121.223 0.128 0.000 2.141 152 L HA 0.358 4.698 4.340 -0.000 0.000 0.209 152 L C 2.535 179.355 176.870 -0.083 0.000 1.094 152 L CA 1.836 56.589 54.840 -0.147 0.000 0.763 152 L CB -0.751 41.174 42.059 -0.224 0.000 0.908 152 L HN 0.327 nan 8.230 nan 0.000 0.437 153 I N 0.736 121.288 120.570 -0.030 0.000 2.127 153 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 153 I C 2.515 178.591 176.117 -0.068 0.000 1.075 153 I CA 1.955 63.225 61.300 -0.050 0.000 1.334 153 I CB -0.675 37.271 38.000 -0.090 0.000 1.040 153 I HN 0.445 nan 8.210 nan 0.000 0.405 154 N N 1.064 119.733 118.700 -0.053 0.000 2.069 154 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 154 N C 1.489 176.986 175.510 -0.021 0.000 1.031 154 N CA 1.855 54.880 53.050 -0.041 0.000 0.852 154 N CB -0.123 38.349 38.487 -0.024 0.000 1.018 154 N HN 0.227 nan 8.380 nan 0.000 0.423 155 D N -0.507 119.891 120.400 -0.003 0.000 2.097 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 155 D C 2.084 178.372 176.300 -0.020 0.000 0.984 155 D CA 0.807 54.813 54.000 0.011 0.000 0.826 155 D CB -0.753 40.081 40.800 0.057 0.000 0.973 155 D HN 0.326 nan 8.370 nan 0.000 0.460 156 C N 0.633 119.896 119.300 -0.062 0.000 2.413 156 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 156 C C 2.935 177.894 174.990 -0.052 0.000 1.236 156 C CA 0.325 59.300 59.018 -0.072 0.000 1.735 156 C CB -1.050 26.619 27.740 -0.120 0.000 2.031 156 C HN 0.365 nan 8.230 nan 0.000 0.474 157 L N -0.016 121.169 121.223 -0.064 0.000 2.093 157 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 157 L C 2.539 179.452 176.870 0.072 0.000 1.085 157 L CA 1.262 56.096 54.840 -0.009 0.000 0.755 157 L CB -0.707 41.349 42.059 -0.004 0.000 0.904 157 L HN 0.414 nan 8.230 nan 0.000 0.435 158 L N -0.164 121.083 121.223 0.039 0.000 2.013 158 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 158 L C 2.467 179.403 176.870 0.109 0.000 1.073 158 L CA 1.499 56.377 54.840 0.062 0.000 0.753 158 L CB -0.587 41.487 42.059 0.026 0.000 0.890 158 L HN 0.407 nan 8.230 nan 0.000 0.432 159 N N -0.396 118.338 118.700 0.057 0.000 2.188 159 N HA -0.207 4.533 4.740 -0.000 0.000 0.184 159 N C 1.456 176.967 175.510 0.001 0.000 1.018 159 N CA 1.601 54.664 53.050 0.023 0.000 0.858 159 N CB -0.178 38.310 38.487 0.002 0.000 0.989 159 N HN 0.350 nan 8.380 nan 0.000 0.426 160 D N 0.520 120.954 120.400 0.056 0.000 2.104 160 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 160 D C 1.802 178.161 176.300 0.098 0.000 0.994 160 D CA 0.851 54.910 54.000 0.099 0.000 0.830 160 D CB -0.174 40.759 40.800 0.222 0.000 0.959 160 D HN 0.121 nan 8.370 nan 0.000 0.452 161 F N 0.258 120.228 119.950 0.032 0.000 2.095 161 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 161 F C 1.972 177.785 175.800 0.020 0.000 1.104 161 F CA 1.096 59.122 58.000 0.043 0.000 1.232 161 F CB -0.484 38.542 39.000 0.043 0.000 0.987 161 F HN 0.092 nan 8.300 nan 0.000 0.475 162 L N 0.106 121.385 121.223 0.094 0.000 2.027 162 L HA -0.137 4.202 4.340 -0.000 0.000 0.206 162 L C 2.105 178.948 176.870 -0.045 0.000 1.074 162 L CA 1.749 56.609 54.840 0.033 0.000 0.745 162 L CB -0.894 41.199 42.059 0.056 0.000 0.898 162 L HN 0.221 nan 8.230 nan 0.000 0.433 163 L N -0.045 121.049 121.223 -0.215 0.000 2.005 163 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 163 L C 2.654 179.342 176.870 -0.304 0.000 1.072 163 L CA 1.949 56.533 54.840 -0.427 0.000 0.744 163 L CB -0.806 40.609 42.059 -1.072 0.000 0.895 163 L HN 0.377 nan 8.230 nan 0.000 0.433 164 K N -0.455 119.797 120.400 -0.247 0.000 2.281 164 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 164 K C 1.645 178.196 176.600 -0.082 0.000 1.046 164 K CA 1.657 57.945 56.287 0.002 0.000 0.938 164 K CB -0.272 32.277 32.500 0.082 0.000 0.737 164 K HN 0.088 nan 8.250 nan 0.000 0.458 165 S N 0.061 115.652 115.700 -0.181 0.000 2.607 165 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 165 S C -0.632 173.781 174.600 -0.312 0.000 0.969 165 S CA 0.033 58.077 58.200 -0.260 0.000 0.927 165 S CB -0.215 62.770 63.200 -0.358 0.000 0.772 165 S HN 0.441 nan 8.310 nan 0.000 0.533 166 H N -0.777 118.232 119.070 -0.102 0.000 2.821 166 H HA 0.345 4.901 4.556 -0.000 0.000 0.373 166 H C -0.429 174.889 175.328 -0.016 0.000 1.165 166 H CA -0.471 55.540 56.048 -0.061 0.000 1.154 166 H CB 0.985 30.701 29.762 -0.076 0.000 1.765 166 H HN -0.159 nan 8.280 nan 0.000 0.549 167 Q N 2.905 122.770 119.800 0.109 0.000 2.837 167 Q HA 0.354 4.694 4.340 -0.000 0.000 0.235 167 Q C -0.833 175.221 176.000 0.090 0.000 1.348 167 Q CA -0.425 55.424 55.803 0.077 0.000 0.990 167 Q CB -1.270 27.493 28.738 0.042 0.000 1.570 167 Q HN 0.501 nan 8.270 nan 0.000 0.575 168 L N -1.470 119.827 121.223 0.124 0.000 2.540 168 L HA 0.806 5.146 4.340 -0.000 0.000 0.256 168 L C -1.194 175.809 176.870 0.221 0.000 1.001 168 L CA -1.273 53.645 54.840 0.130 0.000 0.843 168 L CB 2.333 44.448 42.059 0.094 0.000 1.436 168 L HN 0.027 nan 8.230 nan 0.000 0.410 169 D N 1.828 122.340 120.400 0.188 0.000 2.277 169 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 169 D C -1.232 175.327 176.300 0.432 0.000 1.134 169 D CA 0.729 54.874 54.000 0.242 0.000 0.863 169 D CB 0.994 41.861 40.800 0.112 0.000 1.143 169 D HN 0.561 nan 8.370 nan 0.000 0.458 170 Y N -0.380 120.101 120.300 0.302 0.000 2.562 170 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 170 Y C -1.002 174.908 175.900 0.016 0.000 1.045 170 Y CA -1.131 57.120 58.100 0.251 0.000 1.028 170 Y CB 1.609 40.142 38.460 0.122 0.000 1.297 170 Y HN -0.139 nan 8.280 nan 0.000 0.463 171 K N 3.515 123.823 120.400 -0.154 0.000 2.371 171 K HA 0.538 4.857 4.320 -0.000 0.000 0.251 171 K C -1.481 175.113 176.600 -0.010 0.000 0.934 171 K CA -0.710 55.365 56.287 -0.352 0.000 0.798 171 K CB 2.669 34.695 32.500 -0.789 0.000 1.204 171 K HN 0.871 nan 8.250 nan 0.000 0.427 172 I N 2.139 122.730 120.570 0.034 0.000 2.321 172 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 172 I C -0.049 176.084 176.117 0.027 0.000 0.998 172 I CA -0.632 60.711 61.300 0.073 0.000 1.227 172 I CB 1.699 39.759 38.000 0.100 0.000 1.368 172 I HN 0.491 nan 8.210 nan 0.000 0.466 173 A N 7.569 130.416 122.820 0.045 0.000 2.342 173 A HA 0.765 5.084 4.320 -0.000 0.000 0.323 173 A C -0.609 176.997 177.584 0.037 0.000 1.125 173 A CA -0.538 51.543 52.037 0.073 0.000 0.785 173 A CB 0.812 19.931 19.000 0.199 0.000 1.221 173 A HN 0.671 nan 8.150 nan 0.000 0.463 174 I N 2.214 122.797 120.570 0.021 0.000 2.342 174 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 174 I C 0.317 176.404 176.117 -0.049 0.000 1.010 174 I CA -0.393 60.877 61.300 -0.050 0.000 1.308 174 I CB 1.148 39.091 38.000 -0.094 0.000 1.400 174 I HN 0.693 nan 8.210 nan 0.000 0.488 175 N N 7.404 126.052 118.700 -0.087 0.000 2.448 175 N HA 0.108 4.848 4.740 -0.000 0.000 0.250 175 N C -1.084 174.357 175.510 -0.115 0.000 1.136 175 N CA -0.369 52.626 53.050 -0.091 0.000 0.953 175 N CB 0.396 38.806 38.487 -0.129 0.000 1.251 175 N HN 0.384 nan 8.380 nan 0.000 0.502 176 L N 4.153 125.294 121.223 -0.137 0.000 2.261 176 L HA 0.383 4.722 4.340 -0.000 0.000 0.289 176 L C -0.172 176.629 176.870 -0.115 0.000 1.059 176 L CA -0.447 54.254 54.840 -0.233 0.000 0.816 176 L CB 0.235 42.086 42.059 -0.347 0.000 1.191 176 L HN 0.298 nan 8.230 nan 0.000 0.431 177 K N 3.596 123.943 120.400 -0.088 0.000 2.355 177 K HA 0.185 4.505 4.320 -0.000 0.000 0.270 177 K C 1.116 177.698 176.600 -0.030 0.000 1.003 177 K CA 0.542 56.807 56.287 -0.037 0.000 0.957 177 K CB 0.640 33.130 32.500 -0.016 0.000 0.939 177 K HN 0.818 nan 8.250 nan 0.000 0.482 178 G N 2.023 110.817 108.800 -0.010 0.000 2.421 178 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 178 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 178 G C 0.941 175.847 174.900 0.010 0.000 1.143 178 G CA 0.358 45.458 45.100 -0.000 0.000 0.784 178 G HN 0.683 nan 8.290 nan 0.000 0.541 179 N N 0.730 119.438 118.700 0.012 0.000 2.449 179 N HA -0.013 4.727 4.740 -0.000 0.000 0.191 179 N C 0.312 175.840 175.510 0.031 0.000 1.161 179 N CA -0.250 52.812 53.050 0.020 0.000 0.863 179 N CB -0.409 38.088 38.487 0.017 0.000 0.980 179 N HN 0.097 nan 8.380 nan 0.000 0.458 180 N N 0.790 119.510 118.700 0.034 0.000 2.663 180 N HA 0.120 4.860 4.740 -0.000 0.000 0.250 180 N C 0.160 175.730 175.510 0.100 0.000 1.129 180 N CA 0.046 53.133 53.050 0.062 0.000 0.995 180 N CB 0.317 38.835 38.487 0.052 0.000 1.324 180 N HN 0.011 nan 8.380 nan 0.000 0.512 181 T N 1.263 115.867 114.554 0.083 0.000 2.708 181 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 181 T C 1.774 176.538 174.700 0.106 0.000 1.037 181 T CA 1.691 63.842 62.100 0.085 0.000 1.146 181 T CB -0.141 68.761 68.868 0.056 0.000 0.865 181 T HN 0.611 nan 8.240 nan 0.000 0.435 182 A N 1.202 124.083 122.820 0.101 0.000 1.940 182 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 182 A C 1.993 179.641 177.584 0.108 0.000 1.176 182 A CA 1.678 53.768 52.037 0.087 0.000 0.631 182 A CB -1.105 17.941 19.000 0.077 0.000 0.814 182 A HN 0.538 nan 8.150 nan 0.000 0.446 183 F N 1.123 121.088 119.950 0.025 0.000 2.087 183 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 183 F C 2.610 178.426 175.800 0.026 0.000 1.100 183 F CA 2.859 60.875 58.000 0.028 0.000 1.226 183 F CB -1.059 37.958 39.000 0.028 0.000 0.983 183 F HN 0.506 nan 8.300 nan 0.000 0.479 184 H N -1.202 117.882 119.070 0.023 0.000 2.387 184 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 184 H C 2.411 177.639 175.328 -0.167 0.000 1.099 184 H CA 2.218 58.213 56.048 -0.088 0.000 1.315 184 H CB -1.291 28.514 29.762 0.072 0.000 1.380 184 H HN 0.435 nan 8.280 nan 0.000 0.513 185 S N -1.135 114.503 115.700 -0.103 0.000 2.492 185 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 185 S C 1.755 176.299 174.600 -0.093 0.000 1.016 185 S CA 0.682 58.834 58.200 -0.079 0.000 0.916 185 S CB 0.219 63.401 63.200 -0.030 0.000 0.791 185 S HN 0.468 nan 8.310 nan 0.000 0.513 186 I N 1.660 122.161 120.570 -0.114 0.000 2.628 186 I HA 0.176 4.346 4.170 -0.000 0.000 0.255 186 I C 1.921 177.968 176.117 -0.116 0.000 1.119 186 I CA 0.824 62.076 61.300 -0.081 0.000 1.448 186 I CB -1.058 36.925 38.000 -0.028 0.000 1.133 186 I HN 0.336 nan 8.210 nan 0.000 0.438 187 S N 0.167 115.719 115.700 -0.248 0.000 2.807 187 S HA 0.108 4.578 4.470 -0.000 0.000 0.247 187 S C 1.719 176.113 174.600 -0.343 0.000 1.078 187 S CA -0.232 57.825 58.200 -0.238 0.000 0.867 187 S CB -0.117 62.984 63.200 -0.164 0.000 0.797 187 S HN 0.184 nan 8.310 nan 0.000 0.515 188 L N 3.670 124.430 121.223 -0.771 0.000 2.034 188 L HA -0.078 4.262 4.340 -0.000 0.000 0.217 188 L C -1.371 175.388 176.870 -0.186 0.000 1.077 188 L CA 2.223 56.731 54.840 -0.554 0.000 0.769 188 L CB -1.513 40.185 42.059 -0.602 0.000 0.890 188 L HN 0.127 nan 8.230 nan 0.000 0.435 189 P HA -0.259 nan 4.420 nan 0.000 0.216 189 P C 1.426 178.732 177.300 0.010 0.000 1.157 189 P CA 1.753 64.828 63.100 -0.042 0.000 0.880 189 P CB -0.308 31.379 31.700 -0.022 0.000 0.791 190 Y N -0.059 120.211 120.300 -0.049 0.000 2.242 190 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 190 Y C 2.102 178.033 175.900 0.052 0.000 1.137 190 Y CA 1.201 59.303 58.100 0.003 0.000 1.181 190 Y CB -0.765 37.689 38.460 -0.009 0.000 0.989 190 Y HN -0.195 nan 8.280 nan 0.000 0.527 191 I N 0.552 121.120 120.570 -0.003 0.000 2.127 191 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 191 I C 2.200 178.311 176.117 -0.009 0.000 1.075 191 I CA 1.704 63.004 61.300 -0.000 0.000 1.334 191 I CB -1.346 36.692 38.000 0.064 0.000 1.040 191 I HN 0.353 nan 8.210 nan 0.000 0.405 192 E N 0.784 120.966 120.200 -0.029 0.000 2.049 192 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 192 E C 2.328 178.886 176.600 -0.071 0.000 1.007 192 E CA 1.352 57.735 56.400 -0.028 0.000 0.809 192 E CB -0.307 29.376 29.700 -0.028 0.000 0.749 192 E HN 0.385 nan 8.360 nan 0.000 0.450 193 L N 0.298 121.442 121.223 -0.132 0.000 2.012 193 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 193 L C 2.362 179.096 176.870 -0.226 0.000 1.073 193 L CA 1.268 56.004 54.840 -0.174 0.000 0.748 193 L CB -0.232 41.712 42.059 -0.191 0.000 0.891 193 L HN 0.123 nan 8.230 nan 0.000 0.431 194 F N 0.924 120.563 119.950 -0.518 0.000 2.126 194 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 194 F C 2.231 177.924 175.800 -0.177 0.000 1.096 194 F CA 2.017 59.781 58.000 -0.393 0.000 1.255 194 F CB -0.365 38.385 39.000 -0.416 0.000 0.997 194 F HN 0.212 nan 8.300 nan 0.000 0.479 195 N N -0.067 118.609 118.700 -0.039 0.000 2.309 195 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 195 N C 2.029 177.453 175.510 -0.143 0.000 1.018 195 N CA 1.752 54.758 53.050 -0.074 0.000 0.876 195 N CB -0.937 37.566 38.487 0.027 0.000 0.972 195 N HN 0.550 nan 8.380 nan 0.000 0.434 196 T N -1.129 113.343 114.554 -0.136 0.000 2.915 196 T HA -0.031 4.318 4.350 -0.000 0.000 0.269 196 T C 1.536 176.148 174.700 -0.147 0.000 1.071 196 T CA 0.818 62.848 62.100 -0.116 0.000 1.132 196 T CB 0.020 68.835 68.868 -0.089 0.000 0.878 196 T HN 0.232 nan 8.240 nan 0.000 0.479 197 R N 0.359 120.725 120.500 -0.224 0.000 2.397 197 R HA 0.407 4.747 4.340 -0.000 0.000 0.241 197 R C 0.601 176.728 176.300 -0.288 0.000 0.914 197 R CA -0.086 55.881 56.100 -0.221 0.000 1.071 197 R CB 0.550 30.730 30.300 -0.200 0.000 1.116 197 R HN 0.292 nan 8.270 nan 0.000 0.524 198 S N 1.300 116.769 115.700 -0.386 0.000 2.501 198 S HA 0.145 4.614 4.470 -0.000 0.000 0.301 198 S C 0.328 174.806 174.600 -0.204 0.000 1.096 198 S CA -0.898 57.072 58.200 -0.383 0.000 1.063 198 S CB 1.023 63.786 63.200 -0.728 0.000 1.042 198 S HN 0.341 nan 8.310 nan 0.000 0.494 199 N N 3.260 121.882 118.700 -0.131 0.000 2.461 199 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 199 N C -0.070 175.388 175.510 -0.086 0.000 1.134 199 N CA 0.169 53.167 53.050 -0.088 0.000 0.878 199 N CB -0.067 38.384 38.487 -0.060 0.000 0.972 199 N HN 0.393 nan 8.380 nan 0.000 0.456 200 N N 1.096 119.745 118.700 -0.085 0.000 2.844 200 N HA 0.248 4.987 4.740 -0.000 0.000 0.268 200 N C -2.789 172.718 175.510 -0.004 0.000 1.574 200 N CA -1.204 51.784 53.050 -0.103 0.000 0.838 200 N CB 1.078 39.455 38.487 -0.184 0.000 1.177 200 N HN 0.127 nan 8.380 nan 0.000 0.495 201 P HA 0.100 nan 4.420 nan 0.000 0.267 201 P C 0.178 177.531 177.300 0.089 0.000 1.200 201 P CA 0.127 63.267 63.100 0.066 0.000 0.772 201 P CB 1.361 33.062 31.700 0.003 0.000 0.855 202 I N 2.016 122.687 120.570 0.169 0.000 2.371 202 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 202 I C 0.886 177.039 176.117 0.059 0.000 1.028 202 I CA -0.643 60.712 61.300 0.091 0.000 1.345 202 I CB 1.132 39.171 38.000 0.064 0.000 1.407 202 I HN 0.152 nan 8.210 nan 0.000 0.501 203 V N 4.913 124.840 119.914 0.022 0.000 3.096 203 V HA 0.586 4.705 4.120 -0.000 0.000 0.319 203 V C -0.171 175.940 176.094 0.029 0.000 1.103 203 V CA -0.944 61.364 62.300 0.013 0.000 1.016 203 V CB 2.016 33.818 31.823 -0.036 0.000 1.090 203 V HN 0.477 nan 8.190 nan 0.000 0.449 204 I N 2.021 122.602 120.570 0.019 0.000 2.325 204 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 204 I C 0.883 177.005 176.117 0.008 0.000 1.019 204 I CA -0.182 61.121 61.300 0.005 0.000 1.302 204 I CB 1.203 39.193 38.000 -0.017 0.000 1.401 204 I HN 0.845 nan 8.210 nan 0.000 0.485 205 F N 5.346 125.242 119.950 -0.090 0.000 2.095 205 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 205 F C 2.229 177.976 175.800 -0.089 0.000 1.104 205 F CA 1.859 59.809 58.000 -0.082 0.000 1.232 205 F CB 0.093 39.051 39.000 -0.069 0.000 0.987 205 F HN 0.480 nan 8.300 nan 0.000 0.475 206 Q N 0.025 119.838 119.800 0.022 0.000 2.364 206 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 206 Q C 1.552 177.444 176.000 -0.180 0.000 0.977 206 Q CA 1.454 57.211 55.803 -0.077 0.000 0.885 206 Q CB -0.256 28.496 28.738 0.025 0.000 0.941 206 Q HN 0.596 nan 8.270 nan 0.000 0.464 207 Q N -1.504 118.199 119.800 -0.161 0.000 2.198 207 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 207 Q C 0.025 175.914 176.000 -0.184 0.000 0.848 207 Q CA -0.011 55.708 55.803 -0.140 0.000 0.974 207 Q CB 0.975 29.669 28.738 -0.073 0.000 1.115 207 Q HN 0.057 nan 8.270 nan 0.000 0.494 208 S N -0.358 115.167 115.700 -0.292 0.000 2.952 208 S HA 0.206 4.675 4.470 -0.000 0.000 0.251 208 S C 1.077 175.431 174.600 -0.410 0.000 1.021 208 S CA -0.238 57.789 58.200 -0.288 0.000 1.067 208 S CB 0.425 63.493 63.200 -0.220 0.000 1.002 208 S HN 0.254 nan 8.310 nan 0.000 0.574 209 L N 1.596 122.479 121.223 -0.566 0.000 1.990 209 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 209 L C 2.609 179.142 176.870 -0.563 0.000 1.072 209 L CA 1.618 56.012 54.840 -0.743 0.000 0.755 209 L CB -0.408 40.973 42.059 -1.130 0.000 0.889 209 L HN 0.306 nan 8.230 nan 0.000 0.432 210 K N 0.012 120.139 120.400 -0.455 0.000 2.009 210 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 210 K C 2.002 178.583 176.600 -0.032 0.000 1.049 210 K CA 1.670 57.900 56.287 -0.094 0.000 0.929 210 K CB -0.083 32.418 32.500 0.001 0.000 0.714 210 K HN 0.063 nan 8.250 nan 0.000 0.440 211 V N 1.612 121.479 119.914 -0.079 0.000 2.392 211 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 211 V C 2.230 178.331 176.094 0.012 0.000 1.059 211 V CA 1.582 63.862 62.300 -0.034 0.000 1.051 211 V CB -0.310 31.472 31.823 -0.068 0.000 0.658 211 V HN 0.342 nan 8.190 nan 0.000 0.455 212 L N -1.376 119.827 121.223 -0.034 0.000 2.179 212 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 212 L C 2.382 179.346 176.870 0.157 0.000 1.096 212 L CA 1.193 56.068 54.840 0.058 0.000 0.779 212 L CB -0.336 41.706 42.059 -0.029 0.000 0.922 212 L HN 0.351 nan 8.230 nan 0.000 0.443 213 M N -0.700 118.963 119.600 0.106 0.000 2.086 213 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 213 M C 2.441 178.821 176.300 0.133 0.000 1.067 213 M CA 1.718 57.111 55.300 0.155 0.000 1.116 213 M CB 0.063 32.806 32.600 0.238 0.000 1.348 213 M HN 0.115 nan 8.290 nan 0.000 0.407 214 S N 0.396 116.169 115.700 0.122 0.000 2.353 214 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 214 S C 1.513 176.165 174.600 0.086 0.000 1.035 214 S CA 1.720 59.975 58.200 0.092 0.000 1.025 214 S CB -0.639 62.611 63.200 0.082 0.000 0.902 214 S HN 0.622 nan 8.310 nan 0.000 0.440 215 F N 2.551 122.490 119.950 -0.019 0.000 2.091 215 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 215 F C 2.280 178.053 175.800 -0.045 0.000 1.103 215 F CA 1.383 59.363 58.000 -0.034 0.000 1.228 215 F CB -0.899 38.087 39.000 -0.022 0.000 0.984 215 F HN 0.181 nan 8.300 nan 0.000 0.477 216 A N 0.162 122.944 122.820 -0.064 0.000 1.972 216 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 216 A C 2.171 179.624 177.584 -0.219 0.000 1.169 216 A CA 1.817 53.758 52.037 -0.159 0.000 0.635 216 A CB -0.994 18.041 19.000 0.058 0.000 0.810 216 A HN 0.518 nan 8.150 nan 0.000 0.446 217 L N -1.230 119.910 121.223 -0.139 0.000 2.585 217 L HA 0.129 4.469 4.340 -0.000 0.000 0.226 217 L C 0.842 177.501 176.870 -0.352 0.000 1.113 217 L CA -0.251 54.524 54.840 -0.109 0.000 0.876 217 L CB -0.119 42.005 42.059 0.107 0.000 1.072 217 L HN 0.177 nan 8.230 nan 0.000 0.468 218 K N 1.274 121.477 120.400 -0.328 0.000 2.485 218 K HA 0.392 4.711 4.320 -0.000 0.000 0.277 218 K C 0.255 176.621 176.600 -0.390 0.000 0.990 218 K CA 1.094 57.224 56.287 -0.261 0.000 0.994 218 K CB 0.355 32.746 32.500 -0.182 0.000 0.906 218 K HN 0.151 nan 8.250 nan 0.000 0.488 219 G N 0.000 108.686 108.800 -0.191 0.000 5.446 219 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 219 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 219 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925