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 1vps_1_D DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 32 G C 0.000 174.908 174.900 0.013 0.000 0.946 32 G CA 0.000 45.108 45.100 0.014 0.000 0.502 33 G N 0.747 109.555 108.800 0.013 0.000 2.403 33 G HA2 0.472 4.432 3.960 0.000 0.000 0.259 33 G HA3 0.472 4.432 3.960 0.000 0.000 0.259 33 G C 0.398 175.308 174.900 0.016 0.000 1.244 33 G CA -0.330 44.777 45.100 0.012 0.000 0.849 33 G HN 0.177 nan 8.290 nan 0.000 0.532 34 M N 2.004 121.612 119.600 0.014 0.000 3.663 34 M HA 0.142 4.622 4.480 0.000 0.000 0.198 34 M C 0.628 176.939 176.300 0.019 0.000 1.365 34 M CA -0.121 55.189 55.300 0.017 0.000 1.595 34 M CB -1.018 31.589 32.600 0.012 0.000 1.120 34 M HN 0.616 nan 8.290 nan 0.000 0.522 35 E N 0.977 121.191 120.200 0.022 0.000 2.130 35 E HA 0.322 4.672 4.350 0.000 0.000 0.284 35 E C -0.973 175.648 176.600 0.035 0.000 1.018 35 E CA -0.356 56.058 56.400 0.023 0.000 0.817 35 E CB 1.305 31.016 29.700 0.018 0.000 1.078 35 E HN 0.116 nan 8.360 nan 0.000 0.396 36 V N 6.722 126.657 119.914 0.035 0.000 2.488 36 V HA 0.168 4.288 4.120 0.000 0.000 0.277 36 V C 0.691 176.819 176.094 0.056 0.000 1.046 36 V CA -0.011 62.317 62.300 0.047 0.000 0.986 36 V CB 0.637 32.483 31.823 0.038 0.000 0.989 36 V HN 0.695 nan 8.190 nan 0.000 0.475 37 L N 2.409 123.685 121.223 0.089 0.000 2.790 37 L HA 0.611 4.951 4.340 0.000 0.000 0.219 37 L C 0.027 176.971 176.870 0.124 0.000 2.006 37 L CA -0.990 53.907 54.840 0.096 0.000 2.500 37 L CB 0.368 42.490 42.059 0.105 0.000 2.732 37 L HN 0.405 nan 8.230 nan 0.000 0.605 38 D N 0.404 120.906 120.400 0.171 0.000 2.377 38 D HA 0.371 5.011 4.640 0.000 0.000 0.245 38 D C -0.415 176.040 176.300 0.258 0.000 1.196 38 D CA -0.076 54.042 54.000 0.197 0.000 0.962 38 D CB 0.585 41.499 40.800 0.189 0.000 1.127 38 D HN 0.113 nan 8.370 nan 0.000 0.471 39 L N 0.810 122.131 121.223 0.164 0.000 2.349 39 L HA 0.237 4.577 4.340 0.000 0.000 0.275 39 L C -0.095 176.823 176.870 0.080 0.000 1.115 39 L CA -0.897 53.986 54.840 0.071 0.000 0.820 39 L CB 0.973 43.059 42.059 0.044 0.000 1.135 39 L HN 0.012 nan 8.230 nan 0.000 0.445 40 V N 2.237 122.058 119.914 -0.156 0.000 2.572 40 V HA 0.158 4.278 4.120 0.000 0.000 0.291 40 V C 0.743 176.798 176.094 -0.065 0.000 1.039 40 V CA -0.190 61.970 62.300 -0.233 0.000 1.055 40 V CB 1.074 32.497 31.823 -0.667 0.000 0.969 40 V HN 0.952 nan 8.190 nan 0.000 0.482 41 T N 1.458 116.035 114.554 0.039 0.000 2.949 41 T HA 0.914 5.264 4.350 0.000 0.000 0.287 41 T C 0.134 174.845 174.700 0.019 0.000 1.034 41 T CA -0.011 62.108 62.100 0.031 0.000 1.018 41 T CB 1.839 70.743 68.868 0.060 0.000 1.135 41 T HN 1.810 nan 8.240 nan 0.000 0.532 42 G N 0.804 109.614 108.800 0.017 0.000 2.498 42 G HA2 0.141 4.101 3.960 0.000 0.000 0.651 42 G HA3 0.141 4.101 3.960 0.000 0.000 0.651 42 G C -3.098 171.805 174.900 0.006 0.000 1.284 42 G CA -1.006 44.102 45.100 0.015 0.000 0.950 42 G HN 0.847 nan 8.290 nan 0.000 0.511 43 P HA 0.318 nan 4.420 nan 0.000 0.263 43 P C -0.306 177.000 177.300 0.011 0.000 1.195 43 P CA 1.040 64.148 63.100 0.013 0.000 0.762 43 P CB 0.256 31.964 31.700 0.014 0.000 0.799 44 D N 1.095 121.514 120.400 0.031 0.000 2.870 44 D HA -0.143 4.497 4.640 0.000 0.000 0.228 44 D C 0.619 176.954 176.300 0.060 0.000 1.147 44 D CA 1.430 55.467 54.000 0.062 0.000 0.757 44 D CB -1.659 39.180 40.800 0.066 0.000 1.091 44 D HN 0.523 nan 8.370 nan 0.000 0.429 45 S N -2.037 113.673 115.700 0.017 0.000 2.558 45 S HA 0.268 4.738 4.470 0.000 0.000 0.217 45 S C 0.777 175.411 174.600 0.057 0.000 0.975 45 S CA -0.057 58.110 58.200 -0.055 0.000 0.912 45 S CB 1.006 64.157 63.200 -0.082 0.000 0.776 45 S HN 0.168 nan 8.310 nan 0.000 0.526 46 V N 0.410 120.421 119.914 0.162 0.000 2.876 46 V HA 0.784 4.904 4.120 0.000 0.000 0.312 46 V C -0.293 175.929 176.094 0.213 0.000 1.085 46 V CA -0.445 61.986 62.300 0.220 0.000 0.945 46 V CB 1.945 33.836 31.823 0.112 0.000 1.017 46 V HN 0.353 nan 8.190 nan 0.000 0.428 47 T N 2.125 116.764 114.554 0.140 0.000 2.792 47 T HA 0.522 4.872 4.350 0.000 0.000 0.303 47 T C -1.774 172.877 174.700 -0.082 0.000 1.310 47 T CA -0.440 61.651 62.100 -0.016 0.000 1.007 47 T CB 2.134 70.909 68.868 -0.155 0.000 1.335 47 T HN 0.768 nan 8.240 nan 0.000 0.504 48 E N 1.415 121.560 120.200 -0.091 0.000 2.266 48 E HA 0.576 4.926 4.350 0.000 0.000 0.268 48 E C -1.088 175.443 176.600 -0.115 0.000 0.879 48 E CA -0.887 55.464 56.400 -0.081 0.000 0.762 48 E CB 1.756 31.439 29.700 -0.028 0.000 1.199 48 E HN 0.342 nan 8.360 nan 0.000 0.422 49 I N 2.504 123.000 120.570 -0.123 0.000 2.466 49 I HA 0.289 4.459 4.170 0.000 0.000 0.289 49 I C -0.405 175.645 176.117 -0.112 0.000 1.026 49 I CA -0.383 60.834 61.300 -0.139 0.000 1.078 49 I CB 1.838 39.722 38.000 -0.194 0.000 1.249 49 I HN 0.536 nan 8.210 nan 0.000 0.429 50 E N 4.138 124.287 120.200 -0.085 0.000 2.212 50 E HA 0.850 5.200 4.350 0.000 0.000 0.268 50 E C -1.006 175.550 176.600 -0.075 0.000 0.902 50 E CA -0.779 55.573 56.400 -0.080 0.000 0.779 50 E CB 3.066 32.812 29.700 0.077 0.000 1.172 50 E HN 0.719 nan 8.360 nan 0.000 0.409 51 A N 1.967 124.728 122.820 -0.099 0.000 2.599 51 A HA 0.601 4.921 4.320 0.000 0.000 0.294 51 A C -1.822 175.837 177.584 0.126 0.000 1.055 51 A CA -0.867 51.134 52.037 -0.061 0.000 0.683 51 A CB 0.756 19.636 19.000 -0.200 0.000 1.278 51 A HN 0.539 nan 8.150 nan 0.000 0.412 52 F N -0.100 119.925 119.950 0.124 0.000 2.540 52 F HA 0.872 5.399 4.527 -0.000 0.000 0.317 52 F C -1.525 174.368 175.800 0.154 0.000 1.104 52 F CA -1.514 56.608 58.000 0.204 0.000 0.913 52 F CB 1.223 40.347 39.000 0.206 0.000 1.170 52 F HN 0.257 nan 8.300 nan 0.000 0.450 53 L N 4.411 125.864 121.223 0.383 0.000 2.319 53 L HA 0.412 4.752 4.340 0.000 0.000 0.281 53 L C -0.345 176.708 176.870 0.306 0.000 1.005 53 L CA -0.534 54.457 54.840 0.252 0.000 0.828 53 L CB 1.127 43.337 42.059 0.251 0.000 1.227 53 L HN 0.624 nan 8.230 nan 0.000 0.415 54 N N 4.643 123.517 118.700 0.290 0.000 2.525 54 N HA 0.305 5.045 4.740 0.000 0.000 0.271 54 N C -2.335 173.258 175.510 0.138 0.000 1.194 54 N CA -1.132 52.047 53.050 0.216 0.000 0.964 54 N CB 0.828 39.466 38.487 0.252 0.000 1.126 54 N HN 0.329 nan 8.380 nan 0.000 0.452 55 P HA 0.149 nan 4.420 nan 0.000 0.272 55 P C -0.590 176.756 177.300 0.077 0.000 1.230 55 P CA -0.171 62.947 63.100 0.029 0.000 0.788 55 P CB 0.814 32.478 31.700 -0.060 0.000 0.949 56 R N 2.836 123.383 120.500 0.079 0.000 2.651 56 R HA 0.285 4.625 4.340 0.000 0.000 0.282 56 R C 0.840 177.185 176.300 0.075 0.000 1.565 56 R CA -0.585 55.588 56.100 0.121 0.000 1.661 56 R CB 0.449 30.830 30.300 0.134 0.000 1.189 56 R HN 0.463 nan 8.270 nan 0.000 0.621 57 M N -0.864 118.792 119.600 0.093 0.000 2.506 57 M HA 0.149 4.629 4.480 0.000 0.000 0.260 57 M C 1.144 177.542 176.300 0.164 0.000 1.104 57 M CA 0.922 56.275 55.300 0.089 0.000 1.112 57 M CB 0.091 32.777 32.600 0.142 0.000 1.401 57 M HN 0.645 nan 8.290 nan 0.000 0.473 58 G N -0.654 108.264 108.800 0.197 0.000 4.172 58 G HA2 -0.128 3.832 3.960 0.000 0.000 0.204 58 G HA3 -0.128 3.832 3.960 0.000 0.000 0.204 58 G C 0.060 175.087 174.900 0.213 0.000 1.256 58 G CA -0.540 44.680 45.100 0.201 0.000 0.886 58 G HN 0.361 nan 8.290 nan 0.000 0.344 59 Q N 3.138 123.107 119.800 0.283 0.000 2.293 59 Q HA 0.584 4.924 4.340 0.000 0.000 0.263 59 Q C -2.338 173.825 176.000 0.271 0.000 1.002 59 Q CA -1.626 54.347 55.803 0.283 0.000 0.910 59 Q CB 1.161 30.137 28.738 0.397 0.000 1.185 59 Q HN 0.296 nan 8.270 nan 0.000 0.401 60 P HA 0.113 nan 4.420 nan 0.000 0.273 60 P C -2.169 175.023 177.300 -0.181 0.000 1.250 60 P CA -1.078 62.053 63.100 0.052 0.000 0.793 60 P CB 0.335 32.052 31.700 0.029 0.000 1.011 61 P HA -0.077 nan 4.420 nan 0.000 0.220 61 P C 0.186 177.192 177.300 -0.489 0.000 1.148 61 P CA 1.524 64.047 63.100 -0.961 0.000 0.803 61 P CB -0.116 31.283 31.700 -0.502 0.000 0.782 62 T N -4.745 109.679 114.554 -0.217 0.000 2.908 62 T HA 0.552 4.902 4.350 0.000 0.000 0.290 62 T C -2.906 171.773 174.700 -0.034 0.000 1.034 62 T CA -2.572 59.468 62.100 -0.099 0.000 1.010 62 T CB 1.542 70.375 68.868 -0.057 0.000 1.068 62 T HN -0.225 nan 8.240 nan 0.000 0.481 63 P HA 0.223 nan 4.420 nan 0.000 0.269 63 P C 0.210 177.510 177.300 0.001 0.000 1.209 63 P CA -0.140 62.963 63.100 0.006 0.000 0.776 63 P CB 1.018 32.736 31.700 0.029 0.000 0.876 64 E N 0.292 120.491 120.200 -0.002 0.000 2.285 64 E HA -0.039 4.311 4.350 0.000 0.000 0.194 64 E C 0.872 177.490 176.600 0.030 0.000 0.997 64 E CA 0.254 56.660 56.400 0.009 0.000 0.845 64 E CB -0.018 29.688 29.700 0.009 0.000 0.782 64 E HN 0.417 nan 8.360 nan 0.000 0.491 65 S N 0.820 116.536 115.700 0.026 0.000 2.563 65 S HA -0.043 4.427 4.470 0.000 0.000 0.294 65 S C 0.921 175.535 174.600 0.024 0.000 1.279 65 S CA -0.239 57.976 58.200 0.024 0.000 1.069 65 S CB 0.321 63.535 63.200 0.023 0.000 0.828 65 S HN 0.206 nan 8.310 nan 0.000 0.497 66 L N 4.375 125.604 121.223 0.009 0.000 2.650 66 L HA 0.064 4.404 4.340 0.000 0.000 0.235 66 L C 1.890 178.737 176.870 -0.038 0.000 1.149 66 L CA 0.780 55.610 54.840 -0.017 0.000 0.887 66 L CB -0.716 41.331 42.059 -0.020 0.000 1.021 66 L HN 0.890 nan 8.230 nan 0.000 0.441 67 T N -6.584 107.964 114.554 -0.010 0.000 3.004 67 T HA 0.135 4.485 4.350 0.000 0.000 0.266 67 T C 1.132 175.851 174.700 0.031 0.000 0.986 67 T CA -0.283 61.814 62.100 -0.005 0.000 0.902 67 T CB 0.317 69.183 68.868 -0.004 0.000 1.118 67 T HN 0.207 nan 8.240 nan 0.000 0.522 68 E N 0.670 120.898 120.200 0.046 0.000 2.498 68 E HA 0.456 4.806 4.350 0.000 0.000 0.203 68 E C 1.391 178.064 176.600 0.122 0.000 1.013 68 E CA 0.224 56.667 56.400 0.073 0.000 0.927 68 E CB 0.667 30.399 29.700 0.053 0.000 1.012 68 E HN 0.618 nan 8.360 nan 0.000 0.482 69 G N 0.193 109.087 108.800 0.157 0.000 2.624 69 G HA2 -0.203 3.757 3.960 0.000 0.000 0.190 69 G HA3 -0.203 3.757 3.960 0.000 0.000 0.190 69 G C 1.132 176.188 174.900 0.261 0.000 1.008 69 G CA -0.234 45.044 45.100 0.296 0.000 0.731 69 G HN 0.343 nan 8.290 nan 0.000 0.478 70 G N 1.211 110.091 108.800 0.133 0.000 2.470 70 G HA2 -0.022 3.938 3.960 0.000 0.000 0.220 70 G HA3 -0.022 3.938 3.960 0.000 0.000 0.220 70 G C 1.645 176.621 174.900 0.127 0.000 1.121 70 G CA 1.754 46.931 45.100 0.129 0.000 0.766 70 G HN 0.795 nan 8.290 nan 0.000 0.553 71 Q N -0.075 119.704 119.800 -0.036 0.000 2.437 71 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 71 Q C 1.057 176.901 176.000 -0.260 0.000 0.972 71 Q CA 0.869 56.552 55.803 -0.199 0.000 0.903 71 Q CB -0.447 28.055 28.738 -0.392 0.000 0.967 71 Q HN 0.602 nan 8.270 nan 0.000 0.486 72 Y N -0.666 119.730 120.300 0.160 0.000 2.457 72 Y HA 0.164 4.714 4.550 -0.000 0.000 0.263 72 Y C 0.266 176.464 175.900 0.496 0.000 1.164 72 Y CA -1.076 57.164 58.100 0.233 0.000 1.274 72 Y CB -0.009 38.576 38.460 0.208 0.000 1.097 72 Y HN 0.033 nan 8.280 nan 0.000 0.523 73 Y N 1.694 122.224 120.300 0.383 0.000 2.632 73 Y HA 0.374 4.924 4.550 -0.000 0.000 0.329 73 Y C 1.230 177.329 175.900 0.332 0.000 1.174 73 Y CA 0.522 58.808 58.100 0.309 0.000 1.469 73 Y CB 0.371 38.949 38.460 0.197 0.000 1.242 73 Y HN 0.393 nan 8.280 nan 0.000 0.540 74 G N 3.127 111.925 108.800 -0.004 0.000 2.195 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 74 G C -0.513 174.214 174.900 -0.288 0.000 0.990 74 G CA -0.087 44.835 45.100 -0.298 0.000 0.639 74 G HN 0.596 nan 8.290 nan 0.000 0.514 75 W N 0.512 121.922 121.300 0.184 0.000 3.017 75 W HA 0.748 5.408 4.660 0.000 0.000 0.341 75 W C 0.614 177.334 176.519 0.335 0.000 1.180 75 W CA -0.258 57.254 57.345 0.277 0.000 1.097 75 W CB 0.782 30.432 29.460 0.316 0.000 1.468 75 W HN 0.526 nan 8.180 nan 0.000 0.584 76 S N 0.779 116.885 115.700 0.677 0.000 2.730 76 S HA 0.688 5.158 4.470 0.000 0.000 0.284 76 S C 0.051 174.931 174.600 0.468 0.000 1.153 76 S CA -0.881 57.627 58.200 0.513 0.000 0.995 76 S CB 1.203 64.767 63.200 0.607 0.000 1.058 76 S HN 0.331 nan 8.310 nan 0.000 0.552 77 R N 0.046 120.691 120.500 0.241 0.000 2.541 77 R HA 0.459 4.799 4.340 0.000 0.000 0.263 77 R C 0.885 177.105 176.300 -0.134 0.000 1.112 77 R CA -0.229 55.889 56.100 0.029 0.000 1.170 77 R CB -0.352 29.913 30.300 -0.058 0.000 1.167 77 R HN 0.948 nan 8.270 nan 0.000 0.582 78 G N 1.231 109.802 108.800 -0.381 0.000 2.202 78 G HA2 0.050 4.010 3.960 0.000 0.000 0.251 78 G HA3 0.050 4.010 3.960 0.000 0.000 0.251 78 G C 0.414 175.176 174.900 -0.230 0.000 1.219 78 G CA -0.278 44.500 45.100 -0.536 0.000 0.943 78 G HN 0.422 nan 8.290 nan 0.000 0.465 79 I N 2.922 123.365 120.570 -0.213 0.000 2.668 79 I HA -0.029 4.141 4.170 0.000 0.000 0.285 79 I C 0.583 176.630 176.117 -0.116 0.000 1.168 79 I CA -0.127 61.106 61.300 -0.113 0.000 1.424 79 I CB 0.222 38.111 38.000 -0.185 0.000 1.377 79 I HN 0.591 nan 8.210 nan 0.000 0.560 80 N N 8.311 126.971 118.700 -0.066 0.000 2.421 80 N HA 0.420 5.160 4.740 0.000 0.000 0.285 80 N C -1.048 174.416 175.510 -0.076 0.000 1.027 80 N CA -0.649 52.360 53.050 -0.070 0.000 0.918 80 N CB 1.942 40.402 38.487 -0.044 0.000 1.152 80 N HN 0.443 nan 8.380 nan 0.000 0.485 81 L N 0.958 122.124 121.223 -0.096 0.000 2.399 81 L HA 0.522 4.862 4.340 0.000 0.000 0.265 81 L C 1.099 177.919 176.870 -0.084 0.000 1.089 81 L CA -1.217 53.563 54.840 -0.100 0.000 0.802 81 L CB 1.017 43.002 42.059 -0.123 0.000 1.180 81 L HN 0.622 nan 8.230 nan 0.000 0.454 82 A N 0.507 123.278 122.820 -0.082 0.000 2.507 82 A HA 0.240 4.560 4.320 0.000 0.000 0.235 82 A C 1.069 178.609 177.584 -0.072 0.000 1.070 82 A CA 0.329 52.321 52.037 -0.076 0.000 0.768 82 A CB 0.117 19.072 19.000 -0.076 0.000 1.011 82 A HN 0.902 nan 8.150 nan 0.000 0.502 83 T N -1.620 112.895 114.554 -0.065 0.000 3.065 83 T HA 0.365 4.715 4.350 0.000 0.000 0.252 83 T C 0.588 175.255 174.700 -0.055 0.000 1.099 83 T CA 0.683 62.746 62.100 -0.060 0.000 1.063 83 T CB -0.557 68.279 68.868 -0.053 0.000 0.948 83 T HN 1.776 nan 8.240 nan 0.000 0.506 84 S N -0.132 115.535 115.700 -0.054 0.000 2.655 84 S HA 0.334 4.804 4.470 0.000 0.000 0.266 84 S C -0.083 174.488 174.600 -0.049 0.000 1.149 84 S CA -0.203 57.968 58.200 -0.048 0.000 0.818 84 S CB 0.962 64.137 63.200 -0.042 0.000 1.130 84 S HN -0.014 nan 8.310 nan 0.000 0.476 85 D N 0.605 120.979 120.400 -0.043 0.000 2.309 85 D HA -0.032 4.608 4.640 0.000 0.000 0.212 85 D C 1.495 177.769 176.300 -0.044 0.000 0.968 85 D CA 2.079 56.054 54.000 -0.042 0.000 0.882 85 D CB 0.021 40.801 40.800 -0.034 0.000 0.918 85 D HN 0.723 nan 8.370 nan 0.000 0.503 86 T N -3.739 110.789 114.554 -0.043 0.000 3.084 86 T HA 0.229 4.579 4.350 0.000 0.000 0.270 86 T C 0.210 174.880 174.700 -0.050 0.000 1.008 86 T CA -0.504 61.570 62.100 -0.043 0.000 0.900 86 T CB 0.389 69.237 68.868 -0.034 0.000 1.084 86 T HN -0.145 nan 8.240 nan 0.000 0.538 87 E N 2.241 122.408 120.200 -0.055 0.000 2.873 87 E HA 0.344 4.694 4.350 0.000 0.000 0.232 87 E C -1.600 174.957 176.600 -0.072 0.000 1.123 87 E CA -0.209 56.156 56.400 -0.059 0.000 0.809 87 E CB 1.275 30.946 29.700 -0.049 0.000 1.366 87 E HN 0.380 nan 8.360 nan 0.000 0.400 88 D N 0.872 121.217 120.400 -0.092 0.000 2.440 88 D HA 0.174 4.814 4.640 0.000 0.000 0.252 88 D C -1.208 175.003 176.300 -0.148 0.000 1.180 88 D CA -0.354 53.577 54.000 -0.114 0.000 0.894 88 D CB 0.961 41.684 40.800 -0.128 0.000 1.111 88 D HN 0.002 nan 8.370 nan 0.000 0.544 89 S N 4.947 120.580 115.700 -0.112 0.000 2.395 89 S HA 0.429 4.899 4.470 0.000 0.000 0.207 89 S C -2.673 171.891 174.600 -0.060 0.000 1.454 89 S CA -1.167 56.971 58.200 -0.103 0.000 1.211 89 S CB 0.647 63.810 63.200 -0.062 0.000 1.093 89 S HN 0.343 nan 8.310 nan 0.000 0.472 90 P HA 0.246 nan 4.420 nan 0.000 0.271 90 P C 0.429 177.765 177.300 0.060 0.000 1.216 90 P CA -0.075 63.037 63.100 0.019 0.000 0.776 90 P CB 0.524 32.263 31.700 0.066 0.000 0.881 91 G N 2.357 111.192 108.800 0.059 0.000 2.442 91 G HA2 -0.032 3.928 3.960 0.000 0.000 0.249 91 G HA3 -0.032 3.928 3.960 0.000 0.000 0.249 91 G C 1.001 175.961 174.900 0.099 0.000 1.263 91 G CA -0.422 44.718 45.100 0.065 0.000 0.846 91 G HN 0.413 nan 8.290 nan 0.000 0.555 92 N N 1.466 120.224 118.700 0.095 0.000 2.149 92 N HA -0.156 4.584 4.740 0.000 0.000 0.188 92 N C 1.939 177.515 175.510 0.109 0.000 1.019 92 N CA 1.479 54.592 53.050 0.104 0.000 0.857 92 N CB -0.128 38.407 38.487 0.082 0.000 0.997 92 N HN 0.722 nan 8.380 nan 0.000 0.426 93 N N 0.061 118.822 118.700 0.102 0.000 2.575 93 N HA -0.055 4.685 4.740 0.000 0.000 0.192 93 N C 0.817 176.420 175.510 0.155 0.000 1.200 93 N CA 0.880 54.003 53.050 0.121 0.000 0.897 93 N CB -0.650 37.896 38.487 0.099 0.000 0.990 93 N HN 0.292 nan 8.380 nan 0.000 0.449 94 T N -3.463 111.191 114.554 0.166 0.000 3.044 94 T HA 0.300 4.649 4.350 0.000 0.000 0.260 94 T C 0.277 175.162 174.700 0.308 0.000 1.019 94 T CA -0.450 61.796 62.100 0.243 0.000 0.921 94 T CB -0.119 68.858 68.868 0.181 0.000 1.053 94 T HN 0.059 nan 8.240 nan 0.000 0.533 95 L N 2.501 123.838 121.223 0.189 0.000 2.276 95 L HA 0.512 4.852 4.340 0.000 0.000 0.286 95 L C -2.739 174.125 176.870 -0.010 0.000 1.024 95 L CA -2.506 52.397 54.840 0.106 0.000 0.826 95 L CB 1.442 43.574 42.059 0.122 0.000 1.211 95 L HN -0.109 nan 8.230 nan 0.000 0.422 96 P HA 0.128 nan 4.420 nan 0.000 0.271 96 P C -0.456 176.761 177.300 -0.138 0.000 1.216 96 P CA -0.085 62.876 63.100 -0.231 0.000 0.776 96 P CB 0.952 32.331 31.700 -0.534 0.000 0.881 97 T N -1.010 113.520 114.554 -0.041 0.000 2.926 97 T HA 0.479 4.829 4.350 0.000 0.000 0.289 97 T C -0.798 173.948 174.700 0.076 0.000 1.054 97 T CA -0.945 61.193 62.100 0.062 0.000 1.015 97 T CB 0.565 69.525 68.868 0.153 0.000 1.167 97 T HN 0.158 nan 8.240 nan 0.000 0.526 98 W N 1.332 122.698 121.300 0.110 0.000 2.181 98 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 98 W C 0.566 177.137 176.519 0.088 0.000 1.310 98 W CA 0.100 57.501 57.345 0.093 0.000 1.226 98 W CB 0.501 29.995 29.460 0.057 0.000 1.155 98 W HN 0.581 nan 8.180 nan 0.000 0.565 99 S N 3.499 119.412 115.700 0.355 0.000 2.525 99 S HA 0.747 5.217 4.470 0.000 0.000 0.290 99 S C -0.386 174.360 174.600 0.244 0.000 1.152 99 S CA -0.800 57.549 58.200 0.248 0.000 1.072 99 S CB 1.041 64.368 63.200 0.211 0.000 1.027 99 S HN 0.375 nan 8.310 nan 0.000 0.500 100 M N 1.166 120.850 119.600 0.140 0.000 2.603 100 M HA 0.914 5.394 4.480 0.000 0.000 0.275 100 M C -1.611 174.685 176.300 -0.007 0.000 1.226 100 M CA -0.809 54.531 55.300 0.066 0.000 0.870 100 M CB 1.239 33.867 32.600 0.047 0.000 1.716 100 M HN 0.561 nan 8.290 nan 0.000 0.482 101 A N 1.474 124.247 122.820 -0.079 0.000 2.549 101 A HA 0.836 5.156 4.320 0.000 0.000 0.297 101 A C -1.768 175.670 177.584 -0.242 0.000 1.061 101 A CA -0.814 51.131 52.037 -0.152 0.000 0.690 101 A CB 1.719 20.598 19.000 -0.201 0.000 1.287 101 A HN 1.010 nan 8.150 nan 0.000 0.402 102 K N 2.579 122.793 120.400 -0.310 0.000 2.358 102 K HA 0.711 5.031 4.320 0.000 0.000 0.260 102 K C -1.614 174.759 176.600 -0.379 0.000 0.956 102 K CA -0.425 55.538 56.287 -0.539 0.000 0.834 102 K CB 0.742 32.868 32.500 -0.623 0.000 1.102 102 K HN 0.672 nan 8.250 nan 0.000 0.431 103 L N 3.542 124.542 121.223 -0.371 0.000 2.334 103 L HA 0.374 4.714 4.340 0.000 0.000 0.276 103 L C -0.083 176.637 176.870 -0.250 0.000 1.014 103 L CA -1.262 53.413 54.840 -0.276 0.000 0.815 103 L CB 1.824 43.726 42.059 -0.261 0.000 1.268 103 L HN 0.530 nan 8.230 nan 0.000 0.428 104 Q N 3.088 122.769 119.800 -0.197 0.000 2.293 104 Q HA 0.528 4.868 4.340 0.000 0.000 0.251 104 Q C -0.599 175.290 176.000 -0.185 0.000 0.930 104 Q CA -0.091 55.615 55.803 -0.161 0.000 0.893 104 Q CB 1.945 30.615 28.738 -0.114 0.000 1.215 104 Q HN 0.482 nan 8.270 nan 0.000 0.425 105 L N 3.481 124.593 121.223 -0.185 0.000 2.334 105 L HA 0.518 4.858 4.340 0.000 0.000 0.270 105 L C -1.866 174.945 176.870 -0.099 0.000 1.018 105 L CA -2.086 52.578 54.840 -0.294 0.000 0.811 105 L CB 1.192 42.939 42.059 -0.520 0.000 1.271 105 L HN 0.440 nan 8.230 nan 0.000 0.443 106 P HA 0.079 nan 4.420 nan 0.000 0.269 106 P C -0.501 176.964 177.300 0.275 0.000 1.209 106 P CA -0.222 62.953 63.100 0.124 0.000 0.776 106 P CB 0.725 32.522 31.700 0.161 0.000 0.876 107 M N 1.785 121.477 119.600 0.153 0.000 2.219 107 M HA 0.042 4.522 4.480 0.000 0.000 0.307 107 M C 1.076 177.428 176.300 0.087 0.000 1.116 107 M CA 0.730 56.101 55.300 0.118 0.000 1.181 107 M CB 0.224 32.857 32.600 0.055 0.000 1.410 107 M HN 0.353 nan 8.290 nan 0.000 0.454 108 L N 0.047 121.278 121.223 0.012 0.000 3.534 108 L HA 0.234 4.574 4.340 0.000 0.000 0.174 108 L C 0.331 177.156 176.870 -0.076 0.000 1.215 108 L CA -0.472 54.313 54.840 -0.092 0.000 0.857 108 L CB -0.421 41.514 42.059 -0.207 0.000 1.502 108 L HN 0.578 nan 8.230 nan 0.000 0.614 109 N N 1.824 120.486 118.700 -0.063 0.000 2.497 109 N HA 0.027 4.767 4.740 0.000 0.000 0.268 109 N C 0.366 175.871 175.510 -0.009 0.000 1.171 109 N CA 0.064 53.094 53.050 -0.032 0.000 0.948 109 N CB 1.787 40.262 38.487 -0.020 0.000 1.069 109 N HN 0.293 nan 8.380 nan 0.000 0.460 110 E N 0.693 120.893 120.200 -0.000 0.000 2.075 110 E HA -0.069 4.281 4.350 0.000 0.000 0.190 110 E C -0.295 176.311 176.600 0.009 0.000 0.969 110 E CA 0.878 57.282 56.400 0.006 0.000 0.815 110 E CB 0.134 29.839 29.700 0.009 0.000 0.776 110 E HN 0.587 nan 8.360 nan 0.000 0.457 111 D N 0.128 120.536 120.400 0.014 0.000 2.373 111 D HA 0.156 4.796 4.640 0.000 0.000 0.227 111 D C 0.833 177.143 176.300 0.016 0.000 1.091 111 D CA -0.085 53.924 54.000 0.015 0.000 0.840 111 D CB 0.900 41.710 40.800 0.018 0.000 1.060 111 D HN -0.116 nan 8.370 nan 0.000 0.502 112 L N 2.335 123.565 121.223 0.013 0.000 2.270 112 L HA 0.037 4.377 4.340 0.000 0.000 0.210 112 L C 1.527 178.406 176.870 0.014 0.000 1.104 112 L CA 0.708 55.556 54.840 0.013 0.000 0.804 112 L CB -0.306 41.759 42.059 0.010 0.000 0.937 112 L HN 0.517 nan 8.230 nan 0.000 0.450 113 T N -2.938 111.623 114.554 0.013 0.000 3.607 113 T HA 0.183 4.533 4.350 0.000 0.000 0.225 113 T C -0.113 174.595 174.700 0.013 0.000 0.904 113 T CA -0.474 61.633 62.100 0.011 0.000 0.962 113 T CB -0.694 68.179 68.868 0.008 0.000 1.221 113 T HN 0.145 nan 8.240 nan 0.000 0.641 114 C N 0.943 120.255 119.300 0.020 0.000 2.529 114 C HA 0.500 4.960 4.460 0.000 0.000 0.329 114 C C 1.708 176.712 174.990 0.023 0.000 1.194 114 C CA -0.476 58.556 59.018 0.023 0.000 1.779 114 C CB 1.479 29.242 27.740 0.038 0.000 2.322 114 C HN 0.800 nan 8.230 nan 0.000 0.500 115 D N 0.901 121.310 120.400 0.015 0.000 2.117 115 D HA -0.005 4.635 4.640 0.000 0.000 0.198 115 D C 0.435 176.749 176.300 0.024 0.000 0.982 115 D CA 1.469 55.475 54.000 0.010 0.000 0.828 115 D CB 0.309 41.105 40.800 -0.007 0.000 0.967 115 D HN 0.647 nan 8.370 nan 0.000 0.464 116 T N 0.394 114.969 114.554 0.036 0.000 2.792 116 T HA 0.559 4.909 4.350 0.000 0.000 0.280 116 T C -0.309 174.502 174.700 0.184 0.000 0.990 116 T CA -0.655 61.496 62.100 0.084 0.000 0.960 116 T CB 1.477 70.349 68.868 0.006 0.000 0.939 116 T HN -0.031 nan 8.240 nan 0.000 0.439 117 L N 1.933 123.277 121.223 0.201 0.000 2.211 117 L HA 0.635 4.975 4.340 0.000 0.000 0.259 117 L C -0.102 176.835 176.870 0.112 0.000 1.031 117 L CA -1.307 53.628 54.840 0.158 0.000 0.877 117 L CB 1.423 43.516 42.059 0.057 0.000 1.457 117 L HN 0.395 nan 8.230 nan 0.000 0.466 118 Q N 0.740 120.474 119.800 -0.110 0.000 2.342 118 Q HA 0.696 5.036 4.340 0.000 0.000 0.267 118 Q C -1.376 174.461 176.000 -0.272 0.000 1.038 118 Q CA -0.441 55.156 55.803 -0.343 0.000 0.832 118 Q CB 3.069 31.437 28.738 -0.617 0.000 1.323 118 Q HN 0.455 nan 8.270 nan 0.000 0.448 119 M N 0.977 120.412 119.600 -0.275 0.000 2.501 119 M HA 0.391 4.871 4.480 0.000 0.000 0.293 119 M C -1.634 174.550 176.300 -0.194 0.000 1.192 119 M CA -0.554 54.644 55.300 -0.169 0.000 0.886 119 M CB 2.275 34.848 32.600 -0.045 0.000 1.710 119 M HN 0.581 nan 8.290 nan 0.000 0.457 120 W N 1.924 123.187 121.300 -0.061 0.000 2.238 120 W HA 0.282 4.942 4.660 0.000 0.000 0.321 120 W C 0.237 176.736 176.519 -0.033 0.000 1.293 120 W CA 0.137 57.449 57.345 -0.055 0.000 1.204 120 W CB 0.492 29.923 29.460 -0.047 0.000 1.167 120 W HN 0.447 nan 8.180 nan 0.000 0.553 121 E N 2.494 122.872 120.200 0.296 0.000 2.224 121 E HA 0.558 4.908 4.350 0.000 0.000 0.265 121 E C -1.055 175.644 176.600 0.165 0.000 0.878 121 E CA -0.868 55.633 56.400 0.169 0.000 0.759 121 E CB 1.319 31.078 29.700 0.099 0.000 1.164 121 E HN 0.471 nan 8.360 nan 0.000 0.414 122 A N 4.132 127.023 122.820 0.118 0.000 2.347 122 A HA 0.290 4.610 4.320 0.000 0.000 0.287 122 A C 0.664 178.304 177.584 0.093 0.000 1.199 122 A CA -0.415 51.677 52.037 0.093 0.000 0.851 122 A CB 0.740 19.791 19.000 0.085 0.000 1.118 122 A HN 0.534 nan 8.150 nan 0.000 0.525 123 V N 2.350 122.316 119.914 0.086 0.000 2.500 123 V HA 0.083 4.203 4.120 0.000 0.000 0.243 123 V C 1.143 177.286 176.094 0.080 0.000 1.039 123 V CA 1.778 64.126 62.300 0.079 0.000 1.053 123 V CB -0.649 31.216 31.823 0.070 0.000 0.695 123 V HN 1.082 nan 8.190 nan 0.000 0.463 124 S N -1.703 114.043 115.700 0.077 0.000 2.611 124 S HA 0.695 5.165 4.470 0.000 0.000 0.268 124 S C -1.385 173.259 174.600 0.073 0.000 1.156 124 S CA -0.431 57.815 58.200 0.077 0.000 0.817 124 S CB 2.236 65.467 63.200 0.052 0.000 1.122 124 S HN 0.310 nan 8.310 nan 0.000 0.466 125 V N 0.462 120.415 119.914 0.065 0.000 2.851 125 V HA 0.643 4.763 4.120 0.000 0.000 0.307 125 V C -1.762 174.311 176.094 -0.034 0.000 1.129 125 V CA -0.588 61.738 62.300 0.043 0.000 0.932 125 V CB 2.004 33.905 31.823 0.131 0.000 1.024 125 V HN 0.978 nan 8.190 nan 0.000 0.426 126 K N 3.539 123.906 120.400 -0.054 0.000 2.293 126 K HA 0.596 4.916 4.320 0.000 0.000 0.267 126 K C -0.710 175.794 176.600 -0.161 0.000 1.010 126 K CA -0.232 56.011 56.287 -0.072 0.000 0.875 126 K CB 1.695 34.207 32.500 0.020 0.000 1.106 126 K HN 0.766 nan 8.250 nan 0.000 0.450 127 T N 2.063 116.430 114.554 -0.311 0.000 2.893 127 T HA 0.348 4.698 4.350 0.000 0.000 0.291 127 T C -1.664 172.825 174.700 -0.350 0.000 1.028 127 T CA -0.601 61.187 62.100 -0.520 0.000 0.995 127 T CB 1.344 69.546 68.868 -1.110 0.000 1.051 127 T HN 0.678 nan 8.240 nan 0.000 0.470 128 E N 2.600 122.649 120.200 -0.252 0.000 2.335 128 E HA 0.502 4.852 4.350 0.000 0.000 0.280 128 E C -1.677 174.845 176.600 -0.131 0.000 0.918 128 E CA -0.723 55.596 56.400 -0.135 0.000 0.765 128 E CB 1.886 31.578 29.700 -0.014 0.000 1.218 128 E HN 0.448 nan 8.360 nan 0.000 0.425 129 V N 4.190 124.026 119.914 -0.130 0.000 2.385 129 V HA 0.240 4.360 4.120 0.000 0.000 0.269 129 V C -0.023 175.973 176.094 -0.163 0.000 1.043 129 V CA -0.497 61.734 62.300 -0.114 0.000 0.906 129 V CB 1.077 32.844 31.823 -0.093 0.000 0.995 129 V HN 0.451 nan 8.190 nan 0.000 0.467 130 V N 4.271 124.085 119.914 -0.167 0.000 2.481 130 V HA 0.786 4.906 4.120 0.000 0.000 0.286 130 V C 1.108 177.044 176.094 -0.264 0.000 1.042 130 V CA 0.678 62.825 62.300 -0.254 0.000 0.928 130 V CB 0.955 32.656 31.823 -0.203 0.000 0.986 130 V HN 1.127 nan 8.190 nan 0.000 0.462 131 G N 3.319 111.910 108.800 -0.349 0.000 2.168 131 G HA2 -0.259 3.701 3.960 0.000 0.000 0.197 131 G HA3 -0.259 3.701 3.960 0.000 0.000 0.197 131 G C 1.042 175.794 174.900 -0.246 0.000 0.997 131 G CA 0.663 45.600 45.100 -0.272 0.000 0.658 131 G HN 1.069 nan 8.290 nan 0.000 0.513 132 S N -0.039 115.480 115.700 -0.301 0.000 2.419 132 S HA 0.054 4.524 4.470 0.000 0.000 0.235 132 S C 2.488 177.019 174.600 -0.115 0.000 1.019 132 S CA 1.774 59.869 58.200 -0.174 0.000 0.982 132 S CB -0.711 62.417 63.200 -0.120 0.000 0.789 132 S HN 1.605 nan 8.310 nan 0.000 0.490 133 G N 1.954 110.662 108.800 -0.154 0.000 2.462 133 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 133 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 133 G C 1.671 176.546 174.900 -0.043 0.000 1.121 133 G CA 1.157 46.218 45.100 -0.065 0.000 0.758 133 G HN 0.817 nan 8.290 nan 0.000 0.559 134 S N 0.475 116.136 115.700 -0.066 0.000 2.442 134 S HA 0.044 4.514 4.470 0.000 0.000 0.236 134 S C 2.140 176.735 174.600 -0.008 0.000 1.007 134 S CA 0.630 58.811 58.200 -0.033 0.000 0.965 134 S CB -0.310 62.861 63.200 -0.048 0.000 0.773 134 S HN 0.310 nan 8.310 nan 0.000 0.504 135 L N 0.501 121.714 121.223 -0.015 0.000 2.551 135 L HA 0.157 4.497 4.340 0.000 0.000 0.228 135 L C 1.772 178.651 176.870 0.015 0.000 1.153 135 L CA 0.478 55.325 54.840 0.012 0.000 0.851 135 L CB -0.557 41.505 42.059 0.005 0.000 0.959 135 L HN 0.344 nan 8.230 nan 0.000 0.451 136 L N -0.517 120.713 121.223 0.010 0.000 2.610 136 L HA -0.014 4.326 4.340 0.000 0.000 0.232 136 L C 0.688 177.562 176.870 0.006 0.000 1.149 136 L CA -0.010 54.841 54.840 0.018 0.000 0.872 136 L CB -0.324 41.752 42.059 0.028 0.000 0.992 136 L HN 0.153 nan 8.230 nan 0.000 0.447 137 D N 1.036 121.416 120.400 -0.034 0.000 2.359 137 D HA 0.085 4.725 4.640 0.000 0.000 0.250 137 D C 0.568 176.749 176.300 -0.199 0.000 1.264 137 D CA -0.023 53.872 54.000 -0.175 0.000 0.911 137 D CB 1.204 41.870 40.800 -0.223 0.000 1.056 137 D HN 0.017 nan 8.370 nan 0.000 0.499 138 V N 2.178 122.003 119.914 -0.148 0.000 2.988 138 V HA 0.328 4.448 4.120 0.000 0.000 0.356 138 V C 0.265 176.344 176.094 -0.024 0.000 1.380 138 V CA -0.165 62.094 62.300 -0.068 0.000 1.184 138 V CB -0.728 31.096 31.823 0.001 0.000 1.204 138 V HN 0.565 nan 8.190 nan 0.000 0.530 139 H N -1.381 117.711 119.070 0.036 0.000 2.592 139 H HA 0.704 5.260 4.556 -0.000 0.000 0.279 139 H C 0.959 176.317 175.328 0.051 0.000 1.089 139 H CA 0.086 56.157 56.048 0.037 0.000 1.150 139 H CB 0.053 29.832 29.762 0.029 0.000 1.575 139 H HN 0.408 nan 8.280 nan 0.000 0.547 140 G N 0.004 108.794 108.800 -0.016 0.000 2.546 140 G HA2 0.115 4.075 3.960 0.000 0.000 0.239 140 G HA3 0.115 4.075 3.960 0.000 0.000 0.239 140 G C -0.531 174.473 174.900 0.173 0.000 1.476 140 G CA -0.563 44.580 45.100 0.073 0.000 1.064 140 G HN 0.321 nan 8.290 nan 0.000 0.561 141 F N 0.905 120.824 119.950 -0.053 0.000 2.772 141 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 141 F C 0.703 176.466 175.800 -0.062 0.000 1.136 141 F CA -1.193 56.777 58.000 -0.049 0.000 1.322 141 F CB -0.317 38.651 39.000 -0.053 0.000 0.967 141 F HN 0.079 nan 8.300 nan 0.000 0.513 142 N N 1.236 119.890 118.700 -0.076 0.000 2.317 142 N HA 0.012 4.752 4.740 0.000 0.000 0.245 142 N C -0.059 175.333 175.510 -0.195 0.000 1.294 142 N CA -0.284 52.692 53.050 -0.124 0.000 0.924 142 N CB 0.307 38.748 38.487 -0.077 0.000 1.186 142 N HN 0.134 nan 8.380 nan 0.000 0.495 143 K N 1.877 122.180 120.400 -0.163 0.000 2.491 143 K HA 0.014 4.334 4.320 0.000 0.000 0.279 143 K C -2.165 174.358 176.600 -0.128 0.000 1.026 143 K CA -0.759 55.433 56.287 -0.159 0.000 1.070 143 K CB 0.139 32.569 32.500 -0.116 0.000 0.887 143 K HN 0.332 nan 8.250 nan 0.000 0.481 144 P HA 0.015 nan 4.420 nan 0.000 0.276 144 P C 0.320 177.586 177.300 -0.057 0.000 1.244 144 P CA -0.306 62.741 63.100 -0.089 0.000 0.801 144 P CB 1.135 32.778 31.700 -0.096 0.000 1.006 145 T N -2.768 111.765 114.554 -0.035 0.000 2.915 145 T HA -0.110 4.240 4.350 0.000 0.000 0.269 145 T C 0.560 175.248 174.700 -0.020 0.000 1.071 145 T CA 0.965 63.052 62.100 -0.021 0.000 1.132 145 T CB -0.625 68.237 68.868 -0.009 0.000 0.878 145 T HN 0.383 nan 8.240 nan 0.000 0.479 146 D N 2.041 122.427 120.400 -0.024 0.000 2.477 146 D HA 0.252 4.892 4.640 0.000 0.000 0.239 146 D C 1.283 177.565 176.300 -0.031 0.000 1.102 146 D CA -0.263 53.724 54.000 -0.021 0.000 0.901 146 D CB 1.254 42.046 40.800 -0.014 0.000 1.026 146 D HN 0.247 nan 8.370 nan 0.000 0.515 147 T N -0.373 114.161 114.554 -0.032 0.000 3.023 147 T HA -0.075 4.275 4.350 0.000 0.000 0.266 147 T C 1.961 176.642 174.700 -0.032 0.000 1.093 147 T CA 0.544 62.620 62.100 -0.040 0.000 1.129 147 T CB -0.164 68.681 68.868 -0.039 0.000 0.899 147 T HN 0.166 nan 8.240 nan 0.000 0.491 148 V N 3.033 122.933 119.914 -0.023 0.000 2.255 148 V HA -0.158 3.962 4.120 0.000 0.000 0.247 148 V C 2.231 178.314 176.094 -0.018 0.000 1.051 148 V CA 1.908 64.198 62.300 -0.018 0.000 1.018 148 V CB -0.505 31.311 31.823 -0.012 0.000 0.641 148 V HN 0.603 nan 8.190 nan 0.000 0.445 149 N N -1.579 117.110 118.700 -0.018 0.000 2.236 149 N HA 0.031 4.771 4.740 0.000 0.000 0.196 149 N C 0.312 175.810 175.510 -0.020 0.000 1.114 149 N CA 0.726 53.767 53.050 -0.015 0.000 0.859 149 N CB 0.773 39.254 38.487 -0.009 0.000 0.982 149 N HN 0.485 nan 8.380 nan 0.000 0.493 150 T N 1.070 115.604 114.554 -0.033 0.000 3.967 150 T HA -0.123 4.227 4.350 0.000 0.000 0.366 150 T C 0.063 174.743 174.700 -0.033 0.000 0.759 150 T CA 1.050 63.121 62.100 -0.049 0.000 1.971 150 T CB -0.772 68.064 68.868 -0.053 0.000 1.806 150 T HN 0.228 nan 8.240 nan 0.000 0.825 151 K N -0.729 119.655 120.400 -0.025 0.000 1.956 151 K HA 0.852 5.172 4.320 0.000 0.000 0.245 151 K C 1.213 177.807 176.600 -0.011 0.000 1.015 151 K CA -0.007 56.274 56.287 -0.011 0.000 0.864 151 K CB 0.801 33.299 32.500 -0.003 0.000 1.570 151 K HN 0.560 nan 8.250 nan 0.000 0.577 152 G N 0.772 109.571 108.800 -0.000 0.000 2.554 152 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 152 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 152 G C -0.285 174.621 174.900 0.009 0.000 1.172 152 G CA 0.118 45.220 45.100 0.002 0.000 0.950 152 G HN 0.716 nan 8.290 nan 0.000 0.557 153 I N -2.399 118.175 120.570 0.006 0.000 3.145 153 I HA 0.793 4.963 4.170 0.000 0.000 0.313 153 I C 0.304 176.419 176.117 -0.003 0.000 1.122 153 I CA -0.497 60.812 61.300 0.014 0.000 0.987 153 I CB 2.173 40.185 38.000 0.020 0.000 1.236 153 I HN 0.739 nan 8.210 nan 0.000 0.453 154 S N 1.859 117.559 115.700 -0.000 0.000 2.430 154 S HA 0.184 4.654 4.470 0.000 0.000 0.282 154 S C 0.169 174.757 174.600 -0.021 0.000 1.186 154 S CA -0.269 57.917 58.200 -0.023 0.000 1.060 154 S CB -0.458 62.731 63.200 -0.018 0.000 0.966 154 S HN 0.659 nan 8.310 nan 0.000 0.501 155 T N 8.972 123.510 114.554 -0.027 0.000 2.800 155 T HA 0.106 4.456 4.350 0.000 0.000 0.283 155 T C -1.944 172.762 174.700 0.011 0.000 0.999 155 T CA -0.427 61.668 62.100 -0.010 0.000 1.176 155 T CB 0.052 68.908 68.868 -0.020 0.000 0.973 155 T HN 0.587 nan 8.240 nan 0.000 0.519 156 P HA 0.192 nan 4.420 nan 0.000 0.274 156 P C -0.132 177.217 177.300 0.081 0.000 1.256 156 P CA -0.575 62.554 63.100 0.050 0.000 0.795 156 P CB 0.551 32.275 31.700 0.040 0.000 1.038 157 V N 1.469 121.452 119.914 0.115 0.000 2.617 157 V HA -0.014 4.106 4.120 0.000 0.000 0.304 157 V C 0.871 177.026 176.094 0.102 0.000 1.040 157 V CA 1.132 63.518 62.300 0.143 0.000 1.149 157 V CB -0.890 31.017 31.823 0.140 0.000 0.914 157 V HN 0.590 nan 8.190 nan 0.000 0.487 158 E N 2.080 122.357 120.200 0.129 0.000 2.445 158 E HA 0.718 5.067 4.350 0.000 0.000 0.279 158 E C 0.094 176.779 176.600 0.142 0.000 1.018 158 E CA -0.230 56.238 56.400 0.113 0.000 0.816 158 E CB 2.341 32.118 29.700 0.128 0.000 1.356 158 E HN 0.955 nan 8.360 nan 0.000 0.462 159 G N 0.395 109.255 108.800 0.098 0.000 2.378 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.198 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.198 159 G C -0.767 174.026 174.900 -0.178 0.000 1.223 159 G CA -0.487 44.660 45.100 0.079 0.000 1.088 159 G HN 0.427 nan 8.290 nan 0.000 0.530 160 S N 0.972 116.407 115.700 -0.442 0.000 2.533 160 S HA 0.497 4.967 4.470 0.000 0.000 0.282 160 S C 0.173 174.633 174.600 -0.233 0.000 1.304 160 S CA 0.329 58.374 58.200 -0.258 0.000 1.063 160 S CB 0.990 64.182 63.200 -0.014 0.000 0.881 160 S HN 0.604 nan 8.310 nan 0.000 0.493 161 Q N 1.458 121.158 119.800 -0.167 0.000 2.375 161 Q HA 0.571 4.911 4.340 0.000 0.000 0.271 161 Q C -1.633 174.358 176.000 -0.014 0.000 1.074 161 Q CA -0.692 55.042 55.803 -0.115 0.000 0.808 161 Q CB 2.216 30.929 28.738 -0.043 0.000 1.327 161 Q HN 0.687 nan 8.270 nan 0.000 0.441 162 Y N 1.694 121.799 120.300 -0.326 0.000 2.361 162 Y HA 0.346 4.896 4.550 0.000 0.000 0.328 162 Y C -1.618 174.015 175.900 -0.445 0.000 1.044 162 Y CA -0.604 57.372 58.100 -0.207 0.000 1.085 162 Y CB 1.245 39.625 38.460 -0.134 0.000 1.194 162 Y HN 0.660 nan 8.280 nan 0.000 0.438 163 H N 5.631 124.552 119.070 -0.250 0.000 2.823 163 H HA 0.699 5.255 4.556 0.000 0.000 0.332 163 H C -1.344 173.848 175.328 -0.227 0.000 0.980 163 H CA -0.608 55.330 56.048 -0.183 0.000 1.286 163 H CB 1.822 31.566 29.762 -0.031 0.000 1.541 163 H HN 0.428 nan 8.280 nan 0.000 0.521 164 V N 4.827 124.684 119.914 -0.096 0.000 2.808 164 V HA 0.431 4.551 4.120 0.000 0.000 0.308 164 V C -0.704 175.595 176.094 0.341 0.000 1.099 164 V CA -1.028 61.294 62.300 0.038 0.000 0.920 164 V CB 2.078 33.830 31.823 -0.117 0.000 1.014 164 V HN 0.636 nan 8.190 nan 0.000 0.425 165 F N 1.694 121.834 119.950 0.317 0.000 2.613 165 F HA 1.038 5.565 4.527 -0.000 0.000 0.310 165 F C -0.454 175.640 175.800 0.490 0.000 1.085 165 F CA -0.986 57.253 58.000 0.399 0.000 0.945 165 F CB 1.832 40.975 39.000 0.238 0.000 1.298 165 F HN 0.783 nan 8.300 nan 0.000 0.455 166 A N 1.631 124.818 122.820 0.612 0.000 2.594 166 A HA 0.833 5.153 4.320 0.000 0.000 0.295 166 A C -2.174 175.661 177.584 0.418 0.000 1.071 166 A CA -0.858 51.413 52.037 0.390 0.000 0.685 166 A CB 1.838 20.967 19.000 0.215 0.000 1.285 166 A HN 1.123 nan 8.150 nan 0.000 0.405 167 V N 0.612 120.712 119.914 0.312 0.000 2.623 167 V HA 0.855 4.975 4.120 0.000 0.000 0.304 167 V C 0.404 176.581 176.094 0.138 0.000 1.054 167 V CA 0.357 62.791 62.300 0.223 0.000 0.882 167 V CB 1.676 33.667 31.823 0.281 0.000 1.002 167 V HN 1.789 nan 8.190 nan 0.000 0.424 168 G N 2.133 110.996 108.800 0.106 0.000 2.600 168 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 168 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 168 G C 0.328 175.299 174.900 0.117 0.000 1.408 168 G CA 0.137 45.283 45.100 0.077 0.000 0.782 168 G HN 0.923 nan 8.290 nan 0.000 0.482 169 G N -1.314 107.537 108.800 0.086 0.000 3.088 169 G HA2 0.471 4.431 3.960 0.000 0.000 0.217 169 G HA3 0.471 4.431 3.960 0.000 0.000 0.217 169 G C 0.281 175.259 174.900 0.130 0.000 1.159 169 G CA 0.267 45.445 45.100 0.130 0.000 0.760 169 G HN 0.528 nan 8.290 nan 0.000 0.550 170 E N -0.582 119.576 120.200 -0.070 0.000 2.446 170 E HA 0.348 4.698 4.350 0.000 0.000 0.276 170 E C -2.879 173.170 176.600 -0.918 0.000 0.969 170 E CA -2.162 53.987 56.400 -0.419 0.000 0.800 170 E CB 2.326 31.872 29.700 -0.256 0.000 1.341 170 E HN -0.140 nan 8.360 nan 0.000 0.460 171 P HA -0.001 nan 4.420 nan 0.000 0.269 171 P C -0.808 176.156 177.300 -0.561 0.000 1.209 171 P CA -0.417 62.073 63.100 -1.017 0.000 0.776 171 P CB 0.379 31.639 31.700 -0.733 0.000 0.876 172 L N 3.489 124.429 121.223 -0.472 0.000 2.513 172 L HA 0.054 4.394 4.340 0.000 0.000 0.272 172 L C -0.043 176.554 176.870 -0.454 0.000 1.187 172 L CA 0.693 55.282 54.840 -0.419 0.000 0.895 172 L CB -0.575 41.177 42.059 -0.512 0.000 1.147 172 L HN 0.283 nan 8.230 nan 0.000 0.483 173 D N 6.217 126.416 120.400 -0.335 0.000 2.351 173 D HA 0.271 4.911 4.640 0.000 0.000 0.251 173 D C -0.307 175.812 176.300 -0.303 0.000 1.137 173 D CA 0.225 54.051 54.000 -0.289 0.000 0.879 173 D CB 1.032 41.726 40.800 -0.176 0.000 1.181 173 D HN 0.454 nan 8.370 nan 0.000 0.448 174 L N 1.810 122.859 121.223 -0.291 0.000 2.334 174 L HA 0.361 4.701 4.340 0.000 0.000 0.273 174 L C -0.023 176.891 176.870 0.073 0.000 1.013 174 L CA -0.908 53.831 54.840 -0.168 0.000 0.816 174 L CB 1.657 43.533 42.059 -0.304 0.000 1.278 174 L HN 0.169 nan 8.230 nan 0.000 0.431 175 Q N 1.257 121.171 119.800 0.191 0.000 2.330 175 Q HA 0.572 4.912 4.340 0.000 0.000 0.269 175 Q C -0.509 175.661 176.000 0.283 0.000 1.022 175 Q CA -0.367 55.572 55.803 0.228 0.000 0.796 175 Q CB 2.129 30.954 28.738 0.146 0.000 1.271 175 Q HN 0.690 nan 8.270 nan 0.000 0.450 176 G N 3.114 112.019 108.800 0.174 0.000 2.395 176 G HA2 0.600 4.560 3.960 0.000 0.000 0.283 176 G HA3 0.600 4.560 3.960 0.000 0.000 0.283 176 G C -1.370 173.497 174.900 -0.055 0.000 1.178 176 G CA -0.464 44.486 45.100 -0.250 0.000 0.837 176 G HN 0.742 nan 8.290 nan 0.000 0.518 177 L N 2.214 123.425 121.223 -0.019 0.000 2.705 177 L HA 0.540 4.880 4.340 0.000 0.000 0.260 177 L C -0.679 176.239 176.870 0.081 0.000 0.921 177 L CA -0.881 53.994 54.840 0.059 0.000 0.948 177 L CB 1.845 43.945 42.059 0.069 0.000 1.427 177 L HN 0.650 nan 8.230 nan 0.000 0.432 178 V N 0.230 120.146 119.914 0.003 0.000 3.113 178 V HA 0.584 4.704 4.120 0.000 0.000 0.316 178 V C 0.719 176.822 176.094 0.014 0.000 1.125 178 V CA 0.019 62.333 62.300 0.023 0.000 1.026 178 V CB 1.449 33.299 31.823 0.045 0.000 1.080 178 V HN 0.733 nan 8.190 nan 0.000 0.444 179 T N 0.522 115.091 114.554 0.025 0.000 2.812 179 T HA 0.006 4.356 4.350 0.000 0.000 0.264 179 T C 0.277 174.976 174.700 -0.002 0.000 1.042 179 T CA 2.172 64.276 62.100 0.006 0.000 1.140 179 T CB -0.254 68.623 68.868 0.016 0.000 0.870 179 T HN 0.898 nan 8.240 nan 0.000 0.445 180 D N -0.680 119.720 120.400 0.000 0.000 2.686 180 D HA 0.524 5.164 4.640 0.000 0.000 0.249 180 D C 0.314 176.605 176.300 -0.015 0.000 1.260 180 D CA -0.408 53.580 54.000 -0.019 0.000 0.910 180 D CB 1.499 42.272 40.800 -0.045 0.000 1.323 180 D HN 0.062 nan 8.370 nan 0.000 0.561 181 A N 3.890 126.704 122.820 -0.009 0.000 2.216 181 A HA -0.091 4.229 4.320 0.000 0.000 0.214 181 A C 1.686 179.262 177.584 -0.014 0.000 1.160 181 A CA 0.896 52.932 52.037 -0.001 0.000 0.725 181 A CB -0.085 18.913 19.000 -0.003 0.000 0.784 181 A HN 0.568 nan 8.150 nan 0.000 0.472 182 R N -0.650 119.827 120.500 -0.038 0.000 2.300 182 R HA 0.061 4.401 4.340 0.000 0.000 0.199 182 R C -0.080 176.160 176.300 -0.100 0.000 0.920 182 R CA 0.215 56.283 56.100 -0.053 0.000 1.046 182 R CB -0.152 30.119 30.300 -0.049 0.000 0.984 182 R HN 0.284 nan 8.270 nan 0.000 0.493 183 T N 2.530 116.988 114.554 -0.160 0.000 2.871 183 T HA -0.006 4.344 4.350 0.000 0.000 0.296 183 T C 0.266 174.758 174.700 -0.347 0.000 0.998 183 T CA 0.608 62.505 62.100 -0.337 0.000 1.162 183 T CB 0.517 69.014 68.868 -0.619 0.000 0.947 183 T HN 0.075 nan 8.240 nan 0.000 0.536 184 K N 3.998 124.228 120.400 -0.283 0.000 2.222 184 K HA 0.164 4.484 4.320 0.000 0.000 0.243 184 K C -0.579 175.933 176.600 -0.146 0.000 1.160 184 K CA -0.278 55.916 56.287 -0.156 0.000 1.090 184 K CB 0.030 32.476 32.500 -0.090 0.000 1.694 184 K HN 0.529 nan 8.250 nan 0.000 0.361 185 Y N 1.680 121.976 120.300 -0.006 0.000 2.480 185 Y HA -0.034 4.516 4.550 0.000 0.000 0.338 185 Y C 1.054 176.957 175.900 0.005 0.000 1.220 185 Y CA -0.167 57.934 58.100 0.001 0.000 1.430 185 Y CB 0.406 38.865 38.460 -0.001 0.000 1.311 185 Y HN 0.136 nan 8.280 nan 0.000 0.575 186 K N 2.392 122.897 120.400 0.176 0.000 2.469 186 K HA -0.049 4.271 4.320 0.000 0.000 0.274 186 K C 0.609 177.262 176.600 0.089 0.000 0.983 186 K CA 0.157 56.504 56.287 0.099 0.000 0.974 186 K CB 0.397 32.945 32.500 0.079 0.000 0.913 186 K HN 0.779 nan 8.250 nan 0.000 0.493 187 E N 0.983 121.218 120.200 0.058 0.000 2.371 187 E HA -0.090 4.260 4.350 0.000 0.000 0.194 187 E C 0.370 176.987 176.600 0.028 0.000 1.012 187 E CA 0.483 56.910 56.400 0.044 0.000 0.860 187 E CB 0.389 30.109 29.700 0.034 0.000 0.811 187 E HN 0.503 nan 8.360 nan 0.000 0.502 188 E N -0.187 120.030 120.200 0.028 0.000 2.212 188 E HA 0.291 4.641 4.350 0.000 0.000 0.270 188 E C 0.682 177.292 176.600 0.018 0.000 0.956 188 E CA -0.307 56.104 56.400 0.018 0.000 0.825 188 E CB 1.426 31.137 29.700 0.018 0.000 1.167 188 E HN 0.081 nan 8.360 nan 0.000 0.400 189 G N 0.897 109.700 108.800 0.006 0.000 2.189 189 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 189 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 189 G C 0.136 175.031 174.900 -0.007 0.000 0.975 189 G CA 0.669 45.772 45.100 0.005 0.000 0.644 189 G HN 1.262 nan 8.290 nan 0.000 0.537 190 V N -3.666 116.231 119.914 -0.028 0.000 3.147 190 V HA 0.836 4.956 4.120 0.000 0.000 0.306 190 V C -0.133 175.887 176.094 -0.124 0.000 1.209 190 V CA -1.207 61.054 62.300 -0.064 0.000 1.023 190 V CB 2.201 34.012 31.823 -0.020 0.000 1.059 190 V HN 0.605 nan 8.190 nan 0.000 0.435 191 V N 2.605 122.369 119.914 -0.250 0.000 2.328 191 V HA 0.697 4.817 4.120 0.000 0.000 0.278 191 V C 0.639 176.752 176.094 0.032 0.000 1.021 191 V CA 0.562 62.679 62.300 -0.304 0.000 0.838 191 V CB 1.000 32.263 31.823 -0.933 0.000 0.999 191 V HN 1.286 nan 8.190 nan 0.000 0.447 192 T N 1.613 116.237 114.554 0.116 0.000 2.841 192 T HA 0.591 4.941 4.350 0.000 0.000 0.276 192 T C 1.202 176.072 174.700 0.284 0.000 1.003 192 T CA -0.695 61.482 62.100 0.129 0.000 0.995 192 T CB 1.333 70.120 68.868 -0.134 0.000 1.260 192 T HN 0.172 nan 8.240 nan 0.000 0.581 193 I N 0.545 121.128 120.570 0.022 0.000 2.208 193 I HA -0.122 4.048 4.170 0.000 0.000 0.245 193 I C 2.829 179.019 176.117 0.122 0.000 1.097 193 I CA 1.581 62.924 61.300 0.073 0.000 1.363 193 I CB -0.357 37.574 38.000 -0.116 0.000 1.051 193 I HN 0.765 nan 8.210 nan 0.000 0.413 194 K N 0.612 121.059 120.400 0.079 0.000 2.152 194 K HA -0.180 4.140 4.320 0.000 0.000 0.206 194 K C 1.969 178.612 176.600 0.073 0.000 1.048 194 K CA 1.810 58.140 56.287 0.071 0.000 0.933 194 K CB -0.048 32.492 32.500 0.067 0.000 0.721 194 K HN 0.267 nan 8.250 nan 0.000 0.447 195 T N 1.614 116.218 114.554 0.083 0.000 2.746 195 T HA -0.112 4.238 4.350 0.000 0.000 0.267 195 T C 1.708 176.444 174.700 0.061 0.000 1.039 195 T CA 1.199 63.333 62.100 0.056 0.000 1.142 195 T CB -0.017 68.869 68.868 0.029 0.000 0.866 195 T HN 0.142 nan 8.240 nan 0.000 0.444 196 I N 1.969 122.606 120.570 0.111 0.000 2.277 196 I HA -0.049 4.121 4.170 0.000 0.000 0.243 196 I C 2.912 179.076 176.117 0.078 0.000 1.094 196 I CA 1.632 62.992 61.300 0.100 0.000 1.393 196 I CB -1.828 36.277 38.000 0.176 0.000 1.078 196 I HN 0.395 nan 8.210 nan 0.000 0.417 197 T N -2.212 112.394 114.554 0.086 0.000 3.067 197 T HA -0.019 4.331 4.350 0.000 0.000 0.261 197 T C 1.018 175.744 174.700 0.043 0.000 1.110 197 T CA 0.230 62.367 62.100 0.061 0.000 1.113 197 T CB 0.113 69.017 68.868 0.060 0.000 0.917 197 T HN 0.136 nan 8.240 nan 0.000 0.499 198 K N 0.153 120.579 120.400 0.043 0.000 3.407 198 K HA -0.117 4.203 4.320 0.000 0.000 0.312 198 K C -0.325 176.292 176.600 0.029 0.000 1.302 198 K CA 1.036 57.342 56.287 0.032 0.000 0.931 198 K CB -1.969 30.546 32.500 0.024 0.000 1.257 198 K HN 0.588 nan 8.250 nan 0.000 0.454 199 K N 0.510 120.930 120.400 0.033 0.000 2.482 199 K HA 0.309 4.629 4.320 0.000 0.000 0.257 199 K C -0.583 176.036 176.600 0.031 0.000 0.969 199 K CA -1.029 55.275 56.287 0.028 0.000 0.842 199 K CB 1.706 34.220 32.500 0.024 0.000 1.359 199 K HN -0.141 nan 8.250 nan 0.000 0.441 200 D N 1.595 122.010 120.400 0.025 0.000 2.400 200 D HA 0.044 4.684 4.640 0.000 0.000 0.238 200 D C 0.379 176.693 176.300 0.024 0.000 1.157 200 D CA 0.551 54.567 54.000 0.026 0.000 0.889 200 D CB 0.601 41.411 40.800 0.018 0.000 1.199 200 D HN 0.241 nan 8.370 nan 0.000 0.436 201 M N 0.764 120.380 119.600 0.026 0.000 2.245 201 M HA 0.103 4.583 4.480 0.000 0.000 0.330 201 M C 0.252 176.559 176.300 0.010 0.000 1.098 201 M CA -0.131 55.180 55.300 0.018 0.000 1.172 201 M CB 0.838 33.451 32.600 0.022 0.000 1.467 201 M HN 0.168 nan 8.290 nan 0.000 0.454 202 V N -0.039 119.878 119.914 0.006 0.000 3.103 202 V HA 0.420 4.540 4.120 0.000 0.000 0.318 202 V C 0.717 176.811 176.094 -0.000 0.000 1.114 202 V CA -0.842 61.460 62.300 0.003 0.000 1.020 202 V CB 1.467 33.293 31.823 0.005 0.000 1.085 202 V HN 0.956 nan 8.190 nan 0.000 0.446 203 N N 1.213 119.912 118.700 -0.002 0.000 2.205 203 N HA -0.236 4.504 4.740 0.000 0.000 0.186 203 N C 1.221 176.728 175.510 -0.004 0.000 1.015 203 N CA 2.038 55.086 53.050 -0.004 0.000 0.862 203 N CB -0.641 37.844 38.487 -0.004 0.000 0.986 203 N HN 0.858 nan 8.380 nan 0.000 0.429 204 K N 0.043 120.442 120.400 -0.002 0.000 2.280 204 K HA -0.073 4.247 4.320 0.000 0.000 0.202 204 K C 0.756 177.354 176.600 -0.004 0.000 1.047 204 K CA 1.154 57.440 56.287 -0.001 0.000 0.942 204 K CB -0.020 32.482 32.500 0.003 0.000 0.739 204 K HN 0.229 nan 8.250 nan 0.000 0.457 205 D N 1.027 121.423 120.400 -0.007 0.000 2.378 205 D HA -0.110 4.530 4.640 0.000 0.000 0.222 205 D C 1.338 177.627 176.300 -0.018 0.000 0.980 205 D CA 0.946 54.936 54.000 -0.017 0.000 0.907 205 D CB 0.161 40.947 40.800 -0.024 0.000 0.899 205 D HN 0.338 nan 8.370 nan 0.000 0.527 206 Q N -0.008 119.784 119.800 -0.013 0.000 2.425 206 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 206 Q C 1.150 177.139 176.000 -0.019 0.000 0.933 206 Q CA 0.171 55.965 55.803 -0.015 0.000 0.939 206 Q CB 0.876 29.607 28.738 -0.012 0.000 1.044 206 Q HN 0.232 nan 8.270 nan 0.000 0.513 207 V N -3.426 116.480 119.914 -0.015 0.000 3.998 207 V HA 0.434 4.554 4.120 0.000 0.000 0.297 207 V C -0.523 175.566 176.094 -0.008 0.000 1.378 207 V CA -1.190 61.100 62.300 -0.015 0.000 0.949 207 V CB 0.638 32.455 31.823 -0.010 0.000 1.258 207 V HN 0.017 nan 8.190 nan 0.000 0.471 208 L N 2.529 123.751 121.223 -0.002 0.000 2.255 208 L HA 0.549 4.889 4.340 0.000 0.000 0.289 208 L C -0.566 176.312 176.870 0.013 0.000 1.046 208 L CA -0.050 54.796 54.840 0.010 0.000 0.816 208 L CB 0.462 42.529 42.059 0.013 0.000 1.197 208 L HN 0.842 nan 8.230 nan 0.000 0.427 209 N N 6.321 125.032 118.700 0.018 0.000 2.511 209 N HA 0.373 5.113 4.740 0.000 0.000 0.249 209 N C -2.090 173.439 175.510 0.032 0.000 0.971 209 N CA -2.288 50.774 53.050 0.020 0.000 0.938 209 N CB 1.858 40.354 38.487 0.014 0.000 1.131 209 N HN 0.238 nan 8.380 nan 0.000 0.505 210 P HA -0.107 nan 4.420 nan 0.000 0.218 210 P C 1.306 178.631 177.300 0.041 0.000 1.146 210 P CA 0.712 63.832 63.100 0.033 0.000 0.813 210 P CB 0.363 32.077 31.700 0.023 0.000 0.778 211 I N -1.384 119.210 120.570 0.040 0.000 2.439 211 I HA -0.082 4.088 4.170 0.000 0.000 0.251 211 I C 0.710 176.871 176.117 0.074 0.000 1.139 211 I CA 1.287 62.614 61.300 0.046 0.000 1.438 211 I CB -1.435 36.587 38.000 0.037 0.000 1.085 211 I HN -0.121 nan 8.210 nan 0.000 0.427 212 S N 3.165 118.915 115.700 0.083 0.000 4.139 212 S HA 0.203 4.673 4.470 0.000 0.000 0.215 212 S C 0.302 175.051 174.600 0.249 0.000 1.390 212 S CA -0.169 58.112 58.200 0.135 0.000 0.885 212 S CB -0.333 62.894 63.200 0.046 0.000 1.560 212 S HN 0.268 nan 8.310 nan 0.000 0.449 213 K N 1.306 121.847 120.400 0.236 0.000 2.340 213 K HA 0.883 5.203 4.320 0.000 0.000 0.244 213 K C -0.395 176.262 176.600 0.095 0.000 0.973 213 K CA -0.770 55.639 56.287 0.205 0.000 0.828 213 K CB 2.173 34.719 32.500 0.075 0.000 1.226 213 K HN 0.395 nan 8.250 nan 0.000 0.437 214 A N 1.436 124.186 122.820 -0.116 0.000 2.515 214 A HA 0.627 4.947 4.320 0.000 0.000 0.299 214 A C -1.704 175.621 177.584 -0.431 0.000 1.179 214 A CA -0.850 50.971 52.037 -0.359 0.000 0.656 214 A CB 1.386 19.895 19.000 -0.818 0.000 1.306 214 A HN 0.583 nan 8.150 nan 0.000 0.459 215 K N -0.082 120.018 120.400 -0.499 0.000 2.378 215 K HA 0.496 4.816 4.320 0.000 0.000 0.252 215 K C -1.432 174.670 176.600 -0.830 0.000 0.931 215 K CA -0.826 55.133 56.287 -0.545 0.000 0.794 215 K CB 2.324 34.602 32.500 -0.370 0.000 1.181 215 K HN 0.428 nan 8.250 nan 0.000 0.425 216 L N 4.613 125.316 121.223 -0.866 0.000 2.415 216 L HA 0.081 4.421 4.340 0.000 0.000 0.269 216 L C -0.039 176.514 176.870 -0.528 0.000 1.244 216 L CA 0.440 54.703 54.840 -0.962 0.000 1.113 216 L CB -0.646 40.896 42.059 -0.862 0.000 1.352 216 L HN 0.618 nan 8.230 nan 0.000 0.433 217 D N 1.125 121.286 120.400 -0.398 0.000 2.398 217 D HA 0.105 4.745 4.640 0.000 0.000 0.210 217 D C -0.175 176.139 176.300 0.023 0.000 1.094 217 D CA 0.059 53.991 54.000 -0.112 0.000 0.839 217 D CB 0.174 40.925 40.800 -0.081 0.000 0.963 217 D HN 0.371 nan 8.370 nan 0.000 0.506 218 K N -0.036 120.414 120.400 0.083 0.000 2.498 218 K HA 0.316 4.636 4.320 0.000 0.000 0.254 218 K C -1.685 175.010 176.600 0.159 0.000 0.933 218 K CA -0.861 55.510 56.287 0.140 0.000 0.806 218 K CB 2.386 34.997 32.500 0.184 0.000 1.301 218 K HN -0.148 nan 8.250 nan 0.000 0.432 219 D N 0.160 120.630 120.400 0.117 0.000 2.302 219 D HA 0.303 4.943 4.640 0.000 0.000 0.248 219 D C 0.798 177.187 176.300 0.148 0.000 1.094 219 D CA 0.889 54.968 54.000 0.132 0.000 0.897 219 D CB 0.832 41.685 40.800 0.089 0.000 1.200 219 D HN 0.663 nan 8.370 nan 0.000 0.429 220 G N 3.537 112.443 108.800 0.178 0.000 2.283 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 220 G C 0.684 175.664 174.900 0.133 0.000 1.029 220 G CA 0.675 45.869 45.100 0.156 0.000 0.840 220 G HN 0.434 nan 8.290 nan 0.000 0.505 221 M N -2.124 117.576 119.600 0.166 0.000 2.260 221 M HA 0.299 4.779 4.480 0.000 0.000 0.295 221 M C -0.007 176.264 176.300 -0.047 0.000 1.042 221 M CA 0.267 55.585 55.300 0.030 0.000 1.116 221 M CB 0.348 32.908 32.600 -0.068 0.000 1.796 221 M HN 0.181 nan 8.290 nan 0.000 0.617 222 Y N 1.977 122.346 120.300 0.115 0.000 2.434 222 Y HA 0.408 4.959 4.550 0.000 0.000 0.341 222 Y C -2.120 174.002 175.900 0.370 0.000 0.965 222 Y CA -2.810 55.417 58.100 0.212 0.000 1.205 222 Y CB 0.125 38.584 38.460 -0.002 0.000 1.121 222 Y HN -0.008 nan 8.280 nan 0.000 0.507 223 P HA -0.075 nan 4.420 nan 0.000 0.264 223 P C 0.952 178.341 177.300 0.148 0.000 1.193 223 P CA 0.169 63.360 63.100 0.151 0.000 0.763 223 P CB 0.902 32.583 31.700 -0.031 0.000 0.810 224 V N 2.063 121.942 119.914 -0.058 0.000 2.970 224 V HA -0.174 3.946 4.120 0.000 0.000 0.260 224 V C 1.406 177.386 176.094 -0.190 0.000 1.100 224 V CA 1.710 63.898 62.300 -0.187 0.000 1.122 224 V CB -1.485 30.079 31.823 -0.432 0.000 0.721 224 V HN 0.590 nan 8.190 nan 0.000 0.483 225 E N 0.248 120.353 120.200 -0.159 0.000 2.502 225 E HA 0.098 4.448 4.350 0.000 0.000 0.194 225 E C 1.678 178.227 176.600 -0.085 0.000 1.062 225 E CA 0.889 57.237 56.400 -0.087 0.000 0.867 225 E CB -0.058 29.635 29.700 -0.012 0.000 0.888 225 E HN 0.666 nan 8.360 nan 0.000 0.510 226 I N -1.162 119.241 120.570 -0.279 0.000 3.673 226 I HA 0.160 4.330 4.170 0.000 0.000 0.281 226 I C 0.191 175.777 176.117 -0.885 0.000 1.182 226 I CA -0.295 60.662 61.300 -0.572 0.000 1.391 226 I CB 0.344 37.801 38.000 -0.905 0.000 1.383 226 I HN 0.047 nan 8.210 nan 0.000 0.456 227 W N 2.926 124.000 121.300 -0.376 0.000 2.349 227 W HA 0.418 5.078 4.660 -0.000 0.000 0.309 227 W C -0.198 176.105 176.519 -0.361 0.000 1.083 227 W CA -0.423 56.732 57.345 -0.317 0.000 1.224 227 W CB 0.540 30.017 29.460 0.029 0.000 1.256 227 W HN -0.016 nan 8.180 nan 0.000 0.461 228 H N 2.092 121.390 119.070 0.381 0.000 2.679 228 H HA 0.358 4.914 4.556 -0.000 0.000 0.367 228 H C -2.365 172.998 175.328 0.058 0.000 1.162 228 H CA -2.703 53.511 56.048 0.277 0.000 1.181 228 H CB 1.281 31.132 29.762 0.148 0.000 1.693 228 H HN -0.025 nan 8.280 nan 0.000 0.538 229 P HA -0.077 nan 4.420 nan 0.000 0.264 229 P C 0.009 177.143 177.300 -0.277 0.000 1.193 229 P CA 0.243 63.059 63.100 -0.474 0.000 0.763 229 P CB 0.496 31.442 31.700 -1.257 0.000 0.810 230 D N 5.151 125.434 120.400 -0.195 0.000 2.339 230 D HA 0.084 4.724 4.640 0.000 0.000 0.241 230 D C -1.330 174.995 176.300 0.042 0.000 1.183 230 D CA -2.334 51.642 54.000 -0.040 0.000 0.859 230 D CB 0.622 41.401 40.800 -0.034 0.000 1.067 230 D HN 0.211 nan 8.370 nan 0.000 0.484 231 P HA -0.039 nan 4.420 nan 0.000 0.229 231 P C 0.768 178.112 177.300 0.074 0.000 1.160 231 P CA 0.351 63.543 63.100 0.155 0.000 0.777 231 P CB 0.327 32.109 31.700 0.138 0.000 0.814 232 A N -0.696 122.152 122.820 0.046 0.000 2.169 232 A HA 0.019 4.339 4.320 0.000 0.000 0.212 232 A C 1.537 179.127 177.584 0.010 0.000 1.153 232 A CA 0.860 52.910 52.037 0.023 0.000 0.756 232 A CB -0.345 18.666 19.000 0.018 0.000 0.813 232 A HN 0.186 nan 8.150 nan 0.000 0.471 233 K N -2.161 118.246 120.400 0.011 0.000 1.908 233 K HA 0.319 4.639 4.320 0.000 0.000 0.286 233 K C -0.462 176.138 176.600 0.001 0.000 0.951 233 K CA -0.741 55.540 56.287 -0.010 0.000 0.966 233 K CB 0.284 32.762 32.500 -0.036 0.000 3.230 233 K HN 0.045 nan 8.250 nan 0.000 1.118 234 N N 1.792 120.478 118.700 -0.022 0.000 2.727 234 N HA -0.176 4.564 4.740 0.000 0.000 0.249 234 N C 0.080 175.579 175.510 -0.020 0.000 1.048 234 N CA 0.718 53.763 53.050 -0.010 0.000 0.714 234 N CB -0.689 37.853 38.487 0.092 0.000 0.959 234 N HN 0.458 nan 8.380 nan 0.000 0.544 235 E N 0.240 120.422 120.200 -0.030 0.000 2.338 235 E HA 0.037 4.387 4.350 0.000 0.000 0.197 235 E C 0.913 177.496 176.600 -0.029 0.000 1.007 235 E CA 0.772 57.154 56.400 -0.030 0.000 0.849 235 E CB 0.059 29.744 29.700 -0.025 0.000 0.774 235 E HN 0.339 nan 8.360 nan 0.000 0.506 236 N N -0.723 117.958 118.700 -0.031 0.000 2.351 236 N HA 0.131 4.871 4.740 0.000 0.000 0.254 236 N C -1.471 174.031 175.510 -0.013 0.000 1.241 236 N CA 0.037 53.076 53.050 -0.018 0.000 0.883 236 N CB 0.856 39.333 38.487 -0.017 0.000 1.202 236 N HN -0.157 nan 8.380 nan 0.000 0.512 237 T N 0.007 114.548 114.554 -0.023 0.000 2.933 237 T HA 0.477 4.827 4.350 0.000 0.000 0.305 237 T C -1.106 173.561 174.700 -0.054 0.000 1.092 237 T CA -0.699 61.397 62.100 -0.008 0.000 1.008 237 T CB 1.781 70.645 68.868 -0.006 0.000 1.102 237 T HN -0.137 nan 8.240 nan 0.000 0.469 238 R N 2.363 122.825 120.500 -0.064 0.000 2.437 238 R HA 0.528 4.868 4.340 0.000 0.000 0.310 238 R C -1.233 174.851 176.300 -0.360 0.000 0.955 238 R CA -0.773 55.153 56.100 -0.292 0.000 0.851 238 R CB 0.903 31.109 30.300 -0.157 0.000 1.161 238 R HN 0.803 nan 8.270 nan 0.000 0.446 239 Y N -0.012 119.912 120.300 -0.627 0.000 2.499 239 Y HA 0.797 5.347 4.550 0.000 0.000 0.347 239 Y C -1.155 174.194 175.900 -0.918 0.000 0.987 239 Y CA -1.889 55.882 58.100 -0.549 0.000 1.044 239 Y CB 1.382 39.704 38.460 -0.229 0.000 1.245 239 Y HN 0.309 nan 8.280 nan 0.000 0.461 240 F N 1.562 121.347 119.950 -0.274 0.000 2.562 240 F HA 0.791 5.318 4.527 -0.000 0.000 0.319 240 F C 0.210 175.933 175.800 -0.127 0.000 1.154 240 F CA -1.057 56.770 58.000 -0.287 0.000 0.931 240 F CB 2.297 40.954 39.000 -0.572 0.000 1.198 240 F HN 0.951 nan 8.300 nan 0.000 0.444 241 G N 1.979 110.879 108.800 0.167 0.000 2.660 241 G HA2 0.660 4.620 3.960 0.000 0.000 0.294 241 G HA3 0.660 4.620 3.960 0.000 0.000 0.294 241 G C -1.910 173.058 174.900 0.114 0.000 1.369 241 G CA -1.087 44.073 45.100 0.100 0.000 0.912 241 G HN 0.773 nan 8.290 nan 0.000 0.479 242 N N -1.482 117.267 118.700 0.081 0.000 2.405 242 N HA 0.572 5.312 4.740 0.000 0.000 0.274 242 N C -1.786 173.865 175.510 0.235 0.000 1.170 242 N CA -0.943 52.204 53.050 0.162 0.000 0.848 242 N CB 2.213 40.789 38.487 0.149 0.000 1.629 242 N HN 0.649 nan 8.380 nan 0.000 0.481 243 Y N 0.065 120.465 120.300 0.168 0.000 2.442 243 Y HA 0.708 5.258 4.550 -0.000 0.000 0.344 243 Y C -1.584 174.408 175.900 0.154 0.000 0.976 243 Y CA -0.410 57.827 58.100 0.229 0.000 1.040 243 Y CB 2.450 41.082 38.460 0.287 0.000 1.228 243 Y HN 0.694 nan 8.280 nan 0.000 0.451 244 T N 5.296 119.433 114.554 -0.695 0.000 2.949 244 T HA 0.542 4.892 4.350 0.000 0.000 0.300 244 T C 0.114 174.315 174.700 -0.832 0.000 0.988 244 T CA -0.278 61.482 62.100 -0.568 0.000 0.993 244 T CB 1.122 69.873 68.868 -0.195 0.000 0.984 244 T HN 0.992 nan 8.240 nan 0.000 0.442 245 G N 1.128 109.516 108.800 -0.688 0.000 2.630 245 G HA2 0.789 4.749 3.960 0.000 0.000 0.223 245 G HA3 0.789 4.749 3.960 0.000 0.000 0.223 245 G C 0.401 175.291 174.900 -0.016 0.000 1.434 245 G CA -0.017 44.932 45.100 -0.252 0.000 1.057 245 G HN 1.252 nan 8.290 nan 0.000 0.570 246 G N -2.942 105.935 108.800 0.128 0.000 2.663 246 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 246 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 246 G C 0.659 175.724 174.900 0.276 0.000 1.288 246 G CA 0.691 45.882 45.100 0.151 0.000 0.836 246 G HN 1.650 nan 8.290 nan 0.000 0.584 247 T N -4.319 110.382 114.554 0.245 0.000 3.039 247 T HA 0.286 4.636 4.350 0.000 0.000 0.250 247 T C 1.799 176.704 174.700 0.341 0.000 1.052 247 T CA 2.050 64.345 62.100 0.326 0.000 1.125 247 T CB 0.125 69.068 68.868 0.124 0.000 0.908 247 T HN 1.962 nan 8.240 nan 0.000 0.473 248 T N 0.007 114.683 114.554 0.203 0.000 3.288 248 T HA 0.276 4.626 4.350 0.000 0.000 0.293 248 T C 0.122 174.888 174.700 0.110 0.000 1.008 248 T CA -0.443 61.752 62.100 0.158 0.000 0.929 248 T CB -0.324 68.607 68.868 0.105 0.000 1.152 248 T HN 0.208 nan 8.240 nan 0.000 0.517 249 T N 5.100 119.715 114.554 0.101 0.000 2.908 249 T HA 0.234 4.584 4.350 0.000 0.000 0.301 249 T C -2.553 172.174 174.700 0.044 0.000 1.019 249 T CA -0.473 61.660 62.100 0.055 0.000 1.152 249 T CB 0.354 69.239 68.868 0.028 0.000 0.966 249 T HN 0.186 nan 8.240 nan 0.000 0.540 250 P HA 0.216 nan 4.420 nan 0.000 0.267 250 P C -2.422 174.894 177.300 0.026 0.000 1.205 250 P CA -1.184 61.935 63.100 0.033 0.000 0.765 250 P CB -0.204 31.513 31.700 0.029 0.000 0.828 251 P HA 0.168 nan 4.420 nan 0.000 0.275 251 P C -0.810 176.512 177.300 0.036 0.000 1.227 251 P CA 0.160 63.281 63.100 0.034 0.000 0.781 251 P CB 0.643 32.364 31.700 0.035 0.000 0.906 252 V N 4.275 124.213 119.914 0.039 0.000 2.789 252 V HA 0.641 4.761 4.120 0.000 0.000 0.311 252 V C -0.520 175.578 176.094 0.008 0.000 1.073 252 V CA -0.550 61.765 62.300 0.024 0.000 0.921 252 V CB 1.969 33.800 31.823 0.014 0.000 1.009 252 V HN 0.374 nan 8.190 nan 0.000 0.426 253 L N 3.529 124.760 121.223 0.012 0.000 2.591 253 L HA 0.658 4.998 4.340 0.000 0.000 0.257 253 L C -1.206 175.703 176.870 0.065 0.000 0.935 253 L CA -0.059 54.779 54.840 -0.002 0.000 0.873 253 L CB 2.521 44.584 42.059 0.007 0.000 1.397 253 L HN 0.699 nan 8.230 nan 0.000 0.414 254 Q N 2.929 122.746 119.800 0.028 0.000 2.348 254 Q HA 0.845 5.185 4.340 0.000 0.000 0.271 254 Q C -1.618 174.443 176.000 0.101 0.000 1.067 254 Q CA -0.173 55.620 55.803 -0.018 0.000 0.839 254 Q CB 2.307 30.993 28.738 -0.086 0.000 1.354 254 Q HN 0.428 nan 8.270 nan 0.000 0.447 255 F N -2.123 117.771 119.950 -0.093 0.000 2.605 255 F HA 0.842 5.369 4.527 0.000 0.000 0.320 255 F C -0.777 174.972 175.800 -0.085 0.000 1.159 255 F CA -0.730 57.211 58.000 -0.100 0.000 0.999 255 F CB 1.607 40.547 39.000 -0.100 0.000 1.258 255 F HN 0.394 nan 8.300 nan 0.000 0.464 256 T N 1.443 115.996 114.554 -0.002 0.000 2.885 256 T HA 0.299 4.649 4.350 0.000 0.000 0.322 256 T C -0.671 174.018 174.700 -0.018 0.000 1.387 256 T CA -0.602 61.465 62.100 -0.055 0.000 1.041 256 T CB 1.282 70.085 68.868 -0.108 0.000 1.287 256 T HN 0.916 nan 8.240 nan 0.000 0.491 257 N N 1.143 119.831 118.700 -0.020 0.000 2.276 257 N HA 0.070 4.810 4.740 0.000 0.000 0.212 257 N C 0.989 176.490 175.510 -0.015 0.000 1.127 257 N CA 0.441 53.484 53.050 -0.012 0.000 0.834 257 N CB 0.079 38.556 38.487 -0.017 0.000 1.014 257 N HN 0.641 nan 8.380 nan 0.000 0.491 258 T N -3.087 111.450 114.554 -0.029 0.000 3.085 258 T HA 0.266 4.616 4.350 0.000 0.000 0.264 258 T C 0.098 174.779 174.700 -0.031 0.000 1.019 258 T CA -0.508 61.575 62.100 -0.028 0.000 0.910 258 T CB -0.115 68.732 68.868 -0.035 0.000 1.059 258 T HN 0.065 nan 8.240 nan 0.000 0.542 259 L N 2.526 123.726 121.223 -0.039 0.000 2.287 259 L HA 0.629 4.969 4.340 0.000 0.000 0.287 259 L C -0.782 176.058 176.870 -0.050 0.000 1.022 259 L CA -0.032 54.779 54.840 -0.048 0.000 0.814 259 L CB 1.561 43.580 42.059 -0.066 0.000 1.217 259 L HN 0.053 nan 8.230 nan 0.000 0.420 260 T N 3.084 117.615 114.554 -0.038 0.000 2.794 260 T HA 0.445 4.795 4.350 0.000 0.000 0.280 260 T C -0.238 174.438 174.700 -0.039 0.000 0.987 260 T CA -0.351 61.730 62.100 -0.031 0.000 0.993 260 T CB 1.019 69.882 68.868 -0.008 0.000 0.939 260 T HN 0.614 nan 8.240 nan 0.000 0.449 261 T N 3.204 117.729 114.554 -0.048 0.000 2.743 261 T HA 0.361 4.711 4.350 0.000 0.000 0.292 261 T C 0.385 175.098 174.700 0.022 0.000 0.972 261 T CA -0.490 61.574 62.100 -0.059 0.000 0.967 261 T CB 0.630 69.423 68.868 -0.125 0.000 0.926 261 T HN 0.325 nan 8.240 nan 0.000 0.459 262 V N 5.462 125.404 119.914 0.046 0.000 2.572 262 V HA 0.148 4.268 4.120 0.000 0.000 0.291 262 V C 1.103 177.289 176.094 0.152 0.000 1.039 262 V CA 0.084 62.435 62.300 0.084 0.000 1.055 262 V CB 0.798 32.662 31.823 0.069 0.000 0.969 262 V HN 0.855 nan 8.190 nan 0.000 0.482 263 L N 5.016 126.326 121.223 0.146 0.000 2.693 263 L HA 0.305 4.645 4.340 0.000 0.000 0.235 263 L C 0.379 177.314 176.870 0.109 0.000 1.127 263 L CA 0.059 55.002 54.840 0.172 0.000 0.914 263 L CB 0.050 42.212 42.059 0.172 0.000 1.193 263 L HN 0.462 nan 8.230 nan 0.000 0.502 264 L N 1.010 122.285 121.223 0.086 0.000 2.426 264 L HA 0.093 4.433 4.340 0.000 0.000 0.271 264 L C 0.322 177.219 176.870 0.045 0.000 1.169 264 L CA -0.500 54.376 54.840 0.059 0.000 0.836 264 L CB 0.293 42.383 42.059 0.052 0.000 1.112 264 L HN 0.147 nan 8.230 nan 0.000 0.465 265 D N 1.374 121.790 120.400 0.027 0.000 2.440 265 D HA -0.020 4.620 4.640 0.000 0.000 0.269 265 D C 0.989 177.297 176.300 0.013 0.000 1.249 265 D CA -0.497 53.509 54.000 0.010 0.000 1.055 265 D CB 0.259 41.057 40.800 -0.004 0.000 1.104 265 D HN 0.598 nan 8.370 nan 0.000 0.561 266 E N -0.310 119.893 120.200 0.004 0.000 2.267 266 E HA -0.225 4.125 4.350 0.000 0.000 0.197 266 E C 0.164 176.770 176.600 0.010 0.000 0.998 266 E CA 0.906 57.310 56.400 0.007 0.000 0.830 266 E CB -0.562 29.138 29.700 0.001 0.000 0.751 266 E HN 0.389 nan 8.360 nan 0.000 0.491 267 N N 0.522 119.229 118.700 0.011 0.000 2.235 267 N HA 0.124 4.864 4.740 0.000 0.000 0.209 267 N C 0.685 176.206 175.510 0.020 0.000 1.122 267 N CA 0.717 53.775 53.050 0.014 0.000 0.845 267 N CB 1.038 39.532 38.487 0.012 0.000 1.004 267 N HN 0.400 nan 8.380 nan 0.000 0.499 268 G N 0.289 109.103 108.800 0.023 0.000 2.160 268 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 268 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 268 G C -0.272 174.647 174.900 0.033 0.000 1.008 268 G CA 0.259 45.377 45.100 0.029 0.000 0.724 268 G HN 0.184 nan 8.290 nan 0.000 0.514 269 V N 0.086 120.018 119.914 0.031 0.000 2.448 269 V HA 0.828 4.948 4.120 0.000 0.000 0.295 269 V C 1.014 177.131 176.094 0.037 0.000 1.025 269 V CA -0.165 62.155 62.300 0.034 0.000 0.859 269 V CB 1.504 33.344 31.823 0.028 0.000 0.988 269 V HN 0.676 nan 8.190 nan 0.000 0.431 270 G N 4.420 113.250 108.800 0.049 0.000 2.537 270 G HA2 0.626 4.586 3.960 0.000 0.000 0.297 270 G HA3 0.626 4.586 3.960 0.000 0.000 0.297 270 G C -2.899 172.033 174.900 0.053 0.000 1.310 270 G CA -1.763 43.371 45.100 0.057 0.000 1.027 270 G HN 0.551 nan 8.290 nan 0.000 0.505 271 P HA 0.190 nan 4.420 nan 0.000 0.268 271 P C -0.558 176.783 177.300 0.068 0.000 1.204 271 P CA 0.222 63.354 63.100 0.053 0.000 0.768 271 P CB 0.594 32.331 31.700 0.061 0.000 0.842 272 L N 3.249 124.507 121.223 0.060 0.000 2.307 272 L HA 0.381 4.721 4.340 0.000 0.000 0.284 272 L C -0.162 176.758 176.870 0.083 0.000 1.023 272 L CA -0.758 54.126 54.840 0.073 0.000 0.810 272 L CB 1.437 43.526 42.059 0.050 0.000 1.231 272 L HN 0.326 nan 8.230 nan 0.000 0.423 273 C N 3.206 122.577 119.300 0.118 0.000 2.289 273 C HA 0.116 4.576 4.460 0.000 0.000 0.340 273 C C 1.726 176.775 174.990 0.099 0.000 1.152 273 C CA -0.764 58.326 59.018 0.120 0.000 1.650 273 C CB -0.635 27.196 27.740 0.152 0.000 2.203 273 C HN 0.880 nan 8.230 nan 0.000 0.511 274 K N 2.105 122.548 120.400 0.071 0.000 2.167 274 K HA 0.024 4.344 4.320 0.000 0.000 0.203 274 K C 1.535 178.166 176.600 0.053 0.000 1.052 274 K CA 1.431 57.749 56.287 0.050 0.000 0.956 274 K CB 0.043 32.562 32.500 0.032 0.000 0.735 274 K HN 0.625 nan 8.250 nan 0.000 0.451 275 G N 1.059 109.900 108.800 0.067 0.000 3.126 275 G HA2 0.023 3.983 3.960 0.000 0.000 0.224 275 G HA3 0.023 3.983 3.960 0.000 0.000 0.224 275 G C -0.636 174.299 174.900 0.057 0.000 1.142 275 G CA -0.303 44.832 45.100 0.060 0.000 0.759 275 G HN 0.417 nan 8.290 nan 0.000 0.550 276 E N -1.269 118.978 120.200 0.079 0.000 2.389 276 E HA -0.144 4.206 4.350 0.000 0.000 0.243 276 E C 0.509 177.112 176.600 0.005 0.000 1.154 276 E CA 0.264 56.717 56.400 0.089 0.000 0.723 276 E CB -1.583 28.181 29.700 0.107 0.000 1.261 276 E HN 0.504 nan 8.360 nan 0.000 0.390 277 G N 0.764 109.550 108.800 -0.023 0.000 2.744 277 G HA2 0.529 4.489 3.960 0.000 0.000 0.286 277 G HA3 0.529 4.489 3.960 0.000 0.000 0.286 277 G C -0.987 173.794 174.900 -0.197 0.000 1.497 277 G CA -0.844 44.162 45.100 -0.156 0.000 1.070 277 G HN 0.041 nan 8.290 nan 0.000 0.539 278 L N 2.459 123.530 121.223 -0.253 0.000 2.305 278 L HA 0.622 4.962 4.340 0.000 0.000 0.281 278 L C -1.090 175.585 176.870 -0.324 0.000 1.085 278 L CA -0.930 53.797 54.840 -0.190 0.000 0.813 278 L CB 0.240 42.186 42.059 -0.188 0.000 1.157 278 L HN 0.479 nan 8.230 nan 0.000 0.436 279 Y N 5.586 125.815 120.300 -0.119 0.000 2.331 279 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 279 Y C -0.362 175.441 175.900 -0.162 0.000 0.992 279 Y CA -0.487 57.529 58.100 -0.139 0.000 1.121 279 Y CB 1.266 39.652 38.460 -0.123 0.000 1.184 279 Y HN 0.383 nan 8.280 nan 0.000 0.469 280 L N 3.439 124.590 121.223 -0.121 0.000 2.333 280 L HA 0.657 4.997 4.340 0.000 0.000 0.280 280 L C -0.569 176.237 176.870 -0.106 0.000 1.004 280 L CA -0.485 54.178 54.840 -0.295 0.000 0.820 280 L CB 1.793 43.369 42.059 -0.806 0.000 1.247 280 L HN 0.570 nan 8.230 nan 0.000 0.416 281 S N 1.656 117.414 115.700 0.096 0.000 2.548 281 S HA 0.827 5.297 4.470 0.000 0.000 0.286 281 S C -0.766 174.158 174.600 0.540 0.000 1.098 281 S CA -0.721 57.630 58.200 0.251 0.000 0.930 281 S CB 2.273 65.527 63.200 0.089 0.000 1.070 281 S HN 0.859 nan 8.310 nan 0.000 0.480 282 C N -0.188 119.478 119.300 0.609 0.000 3.231 282 C HA 0.904 5.364 4.460 0.000 0.000 0.343 282 C C -1.463 173.684 174.990 0.262 0.000 1.349 282 C CA -0.732 58.603 59.018 0.529 0.000 1.209 282 C CB 0.590 28.646 27.740 0.527 0.000 1.475 282 C HN 0.992 nan 8.230 nan 0.000 0.460 283 V N 1.219 121.148 119.914 0.025 0.000 2.852 283 V HA 0.653 4.773 4.120 0.000 0.000 0.300 283 V C -2.084 173.935 176.094 -0.125 0.000 1.205 283 V CA 0.069 62.280 62.300 -0.148 0.000 0.940 283 V CB 1.994 33.548 31.823 -0.449 0.000 1.047 283 V HN 1.045 nan 8.190 nan 0.000 0.429 284 D N 7.288 127.626 120.400 -0.103 0.000 2.363 284 D HA 0.404 5.044 4.640 0.000 0.000 0.258 284 D C -0.436 175.729 176.300 -0.226 0.000 1.259 284 D CA 0.017 53.935 54.000 -0.136 0.000 0.921 284 D CB 1.709 42.571 40.800 0.102 0.000 1.201 284 D HN 0.488 nan 8.370 nan 0.000 0.524 285 I N 2.078 122.437 120.570 -0.350 0.000 2.342 285 I HA 0.127 4.297 4.170 0.000 0.000 0.291 285 I C 1.550 177.520 176.117 -0.246 0.000 1.010 285 I CA -0.333 60.818 61.300 -0.248 0.000 1.308 285 I CB 1.333 39.189 38.000 -0.241 0.000 1.400 285 I HN 0.118 nan 8.210 nan 0.000 0.488 286 M N 4.124 123.650 119.600 -0.122 0.000 2.465 286 M HA 0.316 4.796 4.480 0.000 0.000 0.249 286 M C 0.875 177.126 176.300 -0.082 0.000 1.130 286 M CA 0.187 55.452 55.300 -0.059 0.000 1.067 286 M CB -0.350 32.225 32.600 -0.042 0.000 1.394 286 M HN 0.884 nan 8.290 nan 0.000 0.483 287 G N -0.663 108.058 108.800 -0.133 0.000 2.250 287 G HA2 0.016 3.976 3.960 0.000 0.000 0.252 287 G HA3 0.016 3.976 3.960 0.000 0.000 0.252 287 G C -2.007 172.724 174.900 -0.281 0.000 1.325 287 G CA -0.949 43.952 45.100 -0.332 0.000 1.091 287 G HN 0.231 nan 8.290 nan 0.000 0.476 288 W N 0.635 122.012 121.300 0.128 0.000 2.950 288 W HA 0.687 5.347 4.660 0.000 0.000 0.340 288 W C 0.399 176.984 176.519 0.111 0.000 1.139 288 W CA -0.711 56.700 57.345 0.109 0.000 1.188 288 W CB 1.904 31.345 29.460 -0.033 0.000 1.426 288 W HN 0.967 nan 8.180 nan 0.000 0.531 289 R N 0.037 120.795 120.500 0.429 0.000 2.668 289 R HA 0.833 5.173 4.340 0.000 0.000 0.279 289 R C -1.487 174.840 176.300 0.046 0.000 0.976 289 R CA -0.700 55.536 56.100 0.226 0.000 0.978 289 R CB 1.632 32.065 30.300 0.221 0.000 1.133 289 R HN 0.158 nan 8.270 nan 0.000 0.484 290 V N 1.811 121.670 119.914 -0.091 0.000 2.540 290 V HA 0.324 4.444 4.120 0.000 0.000 0.302 290 V C 0.410 176.450 176.094 -0.091 0.000 1.035 290 V CA -0.744 61.428 62.300 -0.214 0.000 0.873 290 V CB 1.670 33.268 31.823 -0.375 0.000 0.992 290 V HN 1.058 nan 8.190 nan 0.000 0.428 291 T N 1.907 116.448 114.554 -0.022 0.000 2.788 291 T HA 0.313 4.663 4.350 0.000 0.000 0.280 291 T C 0.816 175.467 174.700 -0.082 0.000 0.984 291 T CA -0.432 61.654 62.100 -0.023 0.000 0.972 291 T CB 0.800 69.710 68.868 0.070 0.000 1.039 291 T HN 0.571 nan 8.240 nan 0.000 0.530 292 R N 0.680 121.096 120.500 -0.140 0.000 2.319 292 R HA 0.149 4.489 4.340 0.000 0.000 0.204 292 R C -0.106 176.106 176.300 -0.148 0.000 0.954 292 R CA 0.007 55.987 56.100 -0.199 0.000 1.066 292 R CB -0.114 29.961 30.300 -0.376 0.000 0.991 292 R HN 0.530 nan 8.270 nan 0.000 0.486 293 N N 0.806 119.455 118.700 -0.084 0.000 2.564 293 N HA 0.062 4.802 4.740 0.000 0.000 0.248 293 N C -0.879 174.626 175.510 -0.008 0.000 0.986 293 N CA -0.525 52.453 53.050 -0.120 0.000 0.921 293 N CB 0.981 39.447 38.487 -0.035 0.000 1.136 293 N HN 0.010 nan 8.380 nan 0.000 0.509 294 Y N 0.455 120.747 120.300 -0.014 0.000 3.491 294 Y HA -0.280 4.270 4.550 -0.000 0.000 0.215 294 Y C -0.003 175.890 175.900 -0.012 0.000 1.219 294 Y CA 0.309 58.399 58.100 -0.017 0.000 1.485 294 Y CB -2.288 36.162 38.460 -0.017 0.000 1.450 294 Y HN 0.595 nan 8.280 nan 0.000 0.603 295 D N -2.532 117.933 120.400 0.108 0.000 2.737 295 D HA -0.168 4.472 4.640 0.000 0.000 0.233 295 D C -0.008 176.383 176.300 0.150 0.000 1.155 295 D CA 1.076 55.128 54.000 0.086 0.000 0.667 295 D CB -1.028 39.837 40.800 0.108 0.000 1.060 295 D HN 0.271 nan 8.370 nan 0.000 0.427 296 V N 0.852 120.834 119.914 0.114 0.000 2.540 296 V HA -0.029 4.091 4.120 0.000 0.000 0.297 296 V C 0.858 177.012 176.094 0.099 0.000 1.024 296 V CA 0.446 62.798 62.300 0.087 0.000 1.105 296 V CB 0.598 32.458 31.823 0.061 0.000 0.938 296 V HN 0.210 nan 8.190 nan 0.000 0.482 297 H N 3.659 122.597 119.070 -0.219 0.000 2.467 297 H HA 0.565 5.121 4.556 -0.000 0.000 0.331 297 H C -0.114 175.089 175.328 -0.208 0.000 1.120 297 H CA -0.394 55.524 56.048 -0.216 0.000 1.270 297 H CB 0.758 30.169 29.762 -0.584 0.000 1.466 297 H HN 0.649 nan 8.280 nan 0.000 0.504 298 H N 2.330 121.532 119.070 0.220 0.000 2.658 298 H HA 0.029 4.585 4.556 -0.000 0.000 0.337 298 H C -0.585 175.094 175.328 0.586 0.000 1.009 298 H CA -0.747 55.513 56.048 0.355 0.000 1.231 298 H CB 0.901 30.851 29.762 0.315 0.000 1.508 298 H HN 0.615 nan 8.280 nan 0.000 0.517 299 W N 2.376 124.052 121.300 0.627 0.000 2.170 299 W HA 0.143 4.803 4.660 0.000 0.000 0.342 299 W C 0.851 177.568 176.519 0.331 0.000 1.294 299 W CA -0.021 57.570 57.345 0.410 0.000 1.246 299 W CB 0.494 30.105 29.460 0.252 0.000 1.156 299 W HN 0.339 nan 8.180 nan 0.000 0.572 300 R N 1.840 122.540 120.500 0.333 0.000 2.480 300 R HA 0.668 5.008 4.340 0.000 0.000 0.306 300 R C -0.493 175.700 176.300 -0.178 0.000 0.958 300 R CA -0.652 55.346 56.100 -0.171 0.000 0.861 300 R CB 1.105 31.168 30.300 -0.395 0.000 1.171 300 R HN 0.552 nan 8.270 nan 0.000 0.445 301 G N 3.132 111.766 108.800 -0.277 0.000 2.498 301 G HA2 0.677 4.637 3.960 0.000 0.000 0.312 301 G HA3 0.677 4.637 3.960 0.000 0.000 0.312 301 G C -1.465 173.295 174.900 -0.233 0.000 1.230 301 G CA -0.658 44.323 45.100 -0.198 0.000 0.968 301 G HN 0.441 nan 8.290 nan 0.000 0.481 302 L N 1.374 122.509 121.223 -0.146 0.000 2.370 302 L HA 0.520 4.860 4.340 0.000 0.000 0.266 302 L C -2.074 174.755 176.870 -0.068 0.000 1.002 302 L CA -2.142 52.617 54.840 -0.135 0.000 0.818 302 L CB 3.218 45.207 42.059 -0.117 0.000 1.325 302 L HN 0.355 nan 8.230 nan 0.000 0.418 303 P HA 0.147 nan 4.420 nan 0.000 0.274 303 P C -1.377 175.948 177.300 0.042 0.000 1.231 303 P CA -0.452 62.663 63.100 0.025 0.000 0.790 303 P CB 1.227 32.933 31.700 0.010 0.000 0.951 304 R N 2.139 122.714 120.500 0.125 0.000 2.534 304 R HA 0.361 4.701 4.340 0.000 0.000 0.301 304 R C -1.340 175.061 176.300 0.168 0.000 0.961 304 R CA -0.815 55.315 56.100 0.051 0.000 0.871 304 R CB 0.934 31.214 30.300 -0.033 0.000 1.170 304 R HN 0.478 nan 8.270 nan 0.000 0.446 305 Y N 4.479 124.732 120.300 -0.078 0.000 2.352 305 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 305 Y C -1.632 174.197 175.900 -0.118 0.000 1.166 305 Y CA -0.502 57.624 58.100 0.044 0.000 1.182 305 Y CB 0.909 39.370 38.460 0.002 0.000 1.216 305 Y HN 0.502 nan 8.280 nan 0.000 0.474 306 F N 4.257 123.742 119.950 -0.775 0.000 2.556 306 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 306 F C -0.725 174.554 175.800 -0.867 0.000 1.106 306 F CA -1.057 56.566 58.000 -0.630 0.000 0.911 306 F CB 2.163 40.982 39.000 -0.302 0.000 1.190 306 F HN 0.367 nan 8.300 nan 0.000 0.448 307 K N 4.221 124.414 120.400 -0.346 0.000 2.656 307 K HA 0.642 4.962 4.320 0.000 0.000 0.241 307 K C -1.771 174.794 176.600 -0.059 0.000 0.967 307 K CA -0.365 55.803 56.287 -0.198 0.000 0.946 307 K CB 0.691 33.160 32.500 -0.051 0.000 1.164 307 K HN 0.566 nan 8.250 nan 0.000 0.459 308 I N 2.433 122.975 120.570 -0.047 0.000 2.385 308 I HA 0.240 4.410 4.170 0.000 0.000 0.294 308 I C 0.116 176.214 176.117 -0.031 0.000 0.988 308 I CA -0.265 61.026 61.300 -0.015 0.000 1.265 308 I CB 2.057 40.045 38.000 -0.020 0.000 1.388 308 I HN 0.420 nan 8.210 nan 0.000 0.480 309 T N 7.134 121.688 114.554 0.000 0.000 2.767 309 T HA 0.731 5.081 4.350 0.000 0.000 0.284 309 T C -0.337 174.378 174.700 0.024 0.000 0.973 309 T CA -0.363 61.742 62.100 0.007 0.000 0.996 309 T CB 0.466 69.351 68.868 0.028 0.000 0.927 309 T HN 0.197 nan 8.240 nan 0.000 0.456 310 L N 3.464 124.699 121.223 0.020 0.000 2.333 310 L HA 0.786 5.126 4.340 0.000 0.000 0.263 310 L C 0.080 177.119 176.870 0.280 0.000 1.014 310 L CA -1.078 53.827 54.840 0.108 0.000 0.820 310 L CB 1.862 43.905 42.059 -0.026 0.000 1.352 310 L HN 0.605 nan 8.230 nan 0.000 0.421 311 R N -0.228 120.491 120.500 0.366 0.000 2.740 311 R HA 0.638 4.978 4.340 0.000 0.000 0.273 311 R C -1.460 174.901 176.300 0.103 0.000 0.998 311 R CA -1.082 55.179 56.100 0.268 0.000 0.900 311 R CB 1.695 32.060 30.300 0.110 0.000 1.223 311 R HN 0.358 nan 8.270 nan 0.000 0.466 312 K N 1.504 121.751 120.400 -0.255 0.000 2.218 312 K HA 0.268 4.588 4.320 0.000 0.000 0.276 312 K C -0.407 175.971 176.600 -0.371 0.000 1.022 312 K CA -0.604 55.342 56.287 -0.568 0.000 0.946 312 K CB 1.149 33.160 32.500 -0.816 0.000 1.000 312 K HN 0.404 nan 8.250 nan 0.000 0.468 313 R N 1.877 122.166 120.500 -0.352 0.000 2.621 313 R HA 0.272 4.612 4.340 0.000 0.000 0.292 313 R C -1.733 174.431 176.300 -0.226 0.000 0.969 313 R CA -0.500 55.475 56.100 -0.208 0.000 0.887 313 R CB 0.801 31.060 30.300 -0.068 0.000 1.180 313 R HN 0.532 nan 8.270 nan 0.000 0.450 314 W N 5.030 126.291 121.300 -0.065 0.000 2.311 314 W HA 0.410 5.070 4.660 0.000 0.000 0.310 314 W C -0.222 176.272 176.519 -0.041 0.000 1.274 314 W CA -0.339 56.971 57.345 -0.058 0.000 1.215 314 W CB 1.342 30.774 29.460 -0.047 0.000 1.227 314 W HN 0.320 nan 8.180 nan 0.000 0.523 315 V N 1.218 121.263 119.914 0.218 0.000 2.876 315 V HA 0.568 4.688 4.120 0.000 0.000 0.312 315 V C -0.186 175.973 176.094 0.107 0.000 1.085 315 V CA -1.770 60.601 62.300 0.119 0.000 0.945 315 V CB 1.511 33.370 31.823 0.060 0.000 1.017 315 V HN 0.379 nan 8.190 nan 0.000 0.428 316 K N 0.000 120.440 120.400 0.066 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.313 56.287 0.044 0.000 0.838 316 K CB 0.000 32.515 32.500 0.025 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543