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 2pk2_1_A DATA FIRST_RESID 8 DATA SEQUENCE NNKRWYFTRE QLENSPSRRF GVDPDKELSY RQQAANLLQD MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMIQSFTR FPGNSVAPAA LFLAAKVEEQ PKKLEHVIKV DATA SEQUENCE AHTCLHPQES LPDTRSEAYL QQVQDLVILE SIILQTLGFE LTIDHPHTHV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF SLQYTPPVVA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDA TVTLELLDEL THEFLQILEK TPNRLKRIWN DATA SEQUENCE WRACEA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.721 175.510 0.352 0.000 1.280 8 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 8 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 9 N N 0.062 119.068 118.700 0.510 0.000 2.131 9 N HA 0.226 4.966 4.740 0.000 0.000 0.190 9 N C 0.002 175.722 175.510 0.351 0.000 1.055 9 N CA 1.138 54.421 53.050 0.389 0.000 0.853 9 N CB 0.162 38.795 38.487 0.243 0.000 1.035 9 N HN 0.293 nan 8.380 nan 0.000 0.440 10 K N -1.540 118.857 120.400 -0.005 0.000 2.556 10 K HA 0.417 4.737 4.320 0.000 0.000 0.289 10 K C -0.930 174.901 176.600 -1.282 0.000 1.040 10 K CA -0.659 55.388 56.287 -0.400 0.000 0.894 10 K CB 1.112 33.473 32.500 -0.231 0.000 1.547 10 K HN 0.100 nan 8.250 nan 0.000 0.417 11 R N -0.700 119.141 120.500 -1.098 0.000 3.954 11 R HA -0.217 4.124 4.340 0.000 0.000 0.422 11 R C -0.201 175.473 176.300 -1.043 0.000 1.091 11 R CA 1.942 57.253 56.100 -1.315 0.000 1.168 11 R CB -1.854 27.684 30.300 -1.270 0.000 1.752 11 R HN 0.688 nan 8.270 nan 0.000 0.547 12 W N -2.560 118.574 121.300 -0.278 0.000 3.520 12 W HA 0.291 4.951 4.660 0.001 0.000 0.223 12 W C 0.425 176.974 176.519 0.050 0.000 1.110 12 W CA -0.434 56.860 57.345 -0.085 0.000 1.552 12 W CB -0.137 29.098 29.460 -0.375 0.000 0.775 12 W HN -0.105 nan 8.180 nan 0.000 0.794 13 Y N 1.543 121.970 120.300 0.213 0.000 2.903 13 Y HA 0.334 4.885 4.550 0.001 0.000 0.387 13 Y C 0.131 176.027 175.900 -0.007 0.000 1.189 13 Y CA -1.768 56.400 58.100 0.112 0.000 1.856 13 Y CB -1.953 36.539 38.460 0.053 0.000 1.917 13 Y HN -0.281 nan 8.280 nan 0.000 0.448 14 F N 0.343 120.339 119.950 0.075 0.000 2.586 14 F HA 0.031 4.558 4.527 0.000 0.000 0.344 14 F C 1.500 177.297 175.800 -0.005 0.000 1.188 14 F CA 0.280 58.283 58.000 0.004 0.000 1.359 14 F CB 0.557 39.553 39.000 -0.007 0.000 1.129 14 F HN 0.130 nan 8.300 nan 0.000 0.609 15 T N 1.406 116.040 114.554 0.133 0.000 2.828 15 T HA 0.138 4.488 4.350 0.000 0.000 0.290 15 T C 1.420 176.159 174.700 0.064 0.000 1.019 15 T CA -0.747 61.385 62.100 0.054 0.000 1.031 15 T CB 0.927 69.805 68.868 0.017 0.000 1.001 15 T HN 0.749 nan 8.240 nan 0.000 0.531 16 R N 0.777 121.290 120.500 0.022 0.000 2.152 16 R HA -0.076 4.264 4.340 0.000 0.000 0.232 16 R C 1.976 178.284 176.300 0.014 0.000 1.117 16 R CA 2.014 58.125 56.100 0.018 0.000 0.981 16 R CB -1.219 29.088 30.300 0.011 0.000 0.870 16 R HN 0.832 nan 8.270 nan 0.000 0.451 17 E N 1.484 121.693 120.200 0.016 0.000 2.107 17 E HA -0.132 4.219 4.350 0.000 0.000 0.191 17 E C 1.734 178.346 176.600 0.020 0.000 0.982 17 E CA 1.059 57.464 56.400 0.009 0.000 0.809 17 E CB -0.534 29.168 29.700 0.003 0.000 0.756 17 E HN 0.669 nan 8.360 nan 0.000 0.459 18 Q N -1.012 118.825 119.800 0.062 0.000 2.415 18 Q HA 0.200 4.540 4.340 0.000 0.000 0.206 18 Q C 1.436 177.474 176.000 0.062 0.000 0.946 18 Q CA -0.034 55.841 55.803 0.119 0.000 0.951 18 Q CB 0.228 29.131 28.738 0.275 0.000 1.026 18 Q HN 0.412 nan 8.270 nan 0.000 0.510 19 L N -0.533 120.696 121.223 0.010 0.000 2.586 19 L HA 0.046 4.387 4.340 0.000 0.000 0.204 19 L C 1.883 178.712 176.870 -0.069 0.000 1.053 19 L CA 1.078 55.883 54.840 -0.058 0.000 0.856 19 L CB -0.191 41.848 42.059 -0.034 0.000 1.192 19 L HN 0.135 nan 8.230 nan 0.000 0.484 20 E N 0.772 120.943 120.200 -0.048 0.000 2.265 20 E HA -0.209 4.141 4.350 0.000 0.000 0.196 20 E C 1.042 177.604 176.600 -0.064 0.000 0.996 20 E CA 0.992 57.357 56.400 -0.057 0.000 0.832 20 E CB -0.184 29.491 29.700 -0.043 0.000 0.756 20 E HN 0.307 nan 8.360 nan 0.000 0.491 21 N N 0.815 119.480 118.700 -0.058 0.000 2.806 21 N HA 0.112 4.852 4.740 0.000 0.000 0.315 21 N C -1.130 174.331 175.510 -0.081 0.000 1.738 21 N CA -0.066 52.944 53.050 -0.067 0.000 0.993 21 N CB 0.324 38.779 38.487 -0.053 0.000 1.324 21 N HN -0.047 nan 8.380 nan 0.000 0.493 22 S N 0.844 116.487 115.700 -0.094 0.000 2.589 22 S HA 0.168 4.639 4.470 0.000 0.000 0.265 22 S C -1.369 173.158 174.600 -0.121 0.000 1.342 22 S CA -0.744 57.392 58.200 -0.107 0.000 1.005 22 S CB 0.816 63.965 63.200 -0.085 0.000 0.909 22 S HN 0.293 nan 8.310 nan 0.000 0.555 23 P HA -0.045 nan 4.420 nan 0.000 0.219 23 P C 1.076 178.222 177.300 -0.256 0.000 1.146 23 P CA 0.997 63.982 63.100 -0.192 0.000 0.808 23 P CB -0.026 31.615 31.700 -0.099 0.000 0.779 24 S N -1.061 114.627 115.700 -0.020 0.000 2.474 24 S HA -0.083 4.387 4.470 0.000 0.000 0.235 24 S C 1.832 176.424 174.600 -0.014 0.000 0.997 24 S CA 0.870 59.144 58.200 0.124 0.000 0.949 24 S CB -0.425 62.922 63.200 0.246 0.000 0.766 24 S HN 0.052 nan 8.310 nan 0.000 0.517 25 R N 1.882 122.315 120.500 -0.110 0.000 2.062 25 R HA 0.176 4.516 4.340 0.000 0.000 0.231 25 R C 2.236 178.447 176.300 -0.148 0.000 1.136 25 R CA 1.049 57.081 56.100 -0.113 0.000 0.948 25 R CB -0.485 29.750 30.300 -0.109 0.000 0.845 25 R HN 0.280 nan 8.270 nan 0.000 0.430 26 R N -0.308 120.025 120.500 -0.278 0.000 2.204 26 R HA -0.191 4.150 4.340 0.000 0.000 0.253 26 R C 1.766 177.878 176.300 -0.313 0.000 1.172 26 R CA 1.490 57.375 56.100 -0.358 0.000 0.994 26 R CB -0.459 29.506 30.300 -0.557 0.000 0.874 26 R HN 0.234 nan 8.270 nan 0.000 0.462 27 F N -0.938 119.010 119.950 -0.003 0.000 2.220 27 F HA 0.244 4.772 4.527 0.000 0.000 0.290 27 F C 1.497 177.289 175.800 -0.012 0.000 1.080 27 F CA 0.831 58.830 58.000 -0.001 0.000 1.318 27 F CB -0.104 38.906 39.000 0.015 0.000 1.063 27 F HN 0.163 nan 8.300 nan 0.000 0.498 28 G N 0.470 109.354 108.800 0.140 0.000 2.618 28 G HA2 0.268 4.228 3.960 0.000 0.000 0.234 28 G HA3 0.268 4.228 3.960 0.000 0.000 0.234 28 G C -1.502 173.403 174.900 0.009 0.000 2.826 28 G CA -0.614 44.519 45.100 0.054 0.000 0.836 28 G HN 0.083 nan 8.290 nan 0.000 0.498 29 V N 0.194 120.086 119.914 -0.038 0.000 2.577 29 V HA 0.479 4.599 4.120 0.000 0.000 0.303 29 V C -0.177 175.823 176.094 -0.158 0.000 1.042 29 V CA -1.341 60.876 62.300 -0.138 0.000 0.872 29 V CB 1.906 33.598 31.823 -0.219 0.000 0.998 29 V HN 0.355 nan 8.190 nan 0.000 0.423 30 D N 6.515 126.814 120.400 -0.168 0.000 2.472 30 D HA 0.095 4.736 4.640 0.000 0.000 0.237 30 D C -1.204 174.993 176.300 -0.173 0.000 1.141 30 D CA -1.191 52.723 54.000 -0.143 0.000 0.875 30 D CB 1.947 42.673 40.800 -0.122 0.000 1.192 30 D HN 0.277 nan 8.370 nan 0.000 0.450 31 P HA -0.158 nan 4.420 nan 0.000 0.216 31 P C 0.599 177.807 177.300 -0.152 0.000 1.153 31 P CA 1.306 64.324 63.100 -0.136 0.000 0.858 31 P CB 0.356 31.995 31.700 -0.100 0.000 0.789 32 D N -0.488 119.834 120.400 -0.130 0.000 2.183 32 D HA -0.113 4.527 4.640 0.000 0.000 0.203 32 D C 1.923 178.137 176.300 -0.144 0.000 0.969 32 D CA 0.891 54.820 54.000 -0.120 0.000 0.842 32 D CB -0.087 40.662 40.800 -0.086 0.000 0.957 32 D HN 0.068 nan 8.370 nan 0.000 0.484 33 K N 1.624 121.918 120.400 -0.178 0.000 1.985 33 K HA -0.161 4.160 4.320 0.000 0.000 0.210 33 K C 1.991 178.345 176.600 -0.411 0.000 1.047 33 K CA 1.210 57.358 56.287 -0.232 0.000 0.932 33 K CB -0.564 31.771 32.500 -0.275 0.000 0.716 33 K HN 0.184 nan 8.250 nan 0.000 0.439 34 E N 0.257 120.135 120.200 -0.535 0.000 2.160 34 E HA -0.211 4.139 4.350 0.000 0.000 0.195 34 E C 1.944 178.235 176.600 -0.515 0.000 0.991 34 E CA 1.371 57.359 56.400 -0.686 0.000 0.810 34 E CB -0.268 29.156 29.700 -0.460 0.000 0.742 34 E HN 0.285 nan 8.360 nan 0.000 0.466 35 L N -0.123 120.916 121.223 -0.307 0.000 2.201 35 L HA -0.049 4.292 4.340 0.000 0.000 0.212 35 L C 2.266 179.043 176.870 -0.156 0.000 1.105 35 L CA 1.602 56.314 54.840 -0.213 0.000 0.775 35 L CB -0.282 41.680 42.059 -0.160 0.000 0.913 35 L HN 0.054 nan 8.230 nan 0.000 0.440 36 S N -1.596 114.027 115.700 -0.129 0.000 2.377 36 S HA -0.077 4.393 4.470 0.000 0.000 0.223 36 S C 1.806 176.403 174.600 -0.006 0.000 1.030 36 S CA 0.617 58.795 58.200 -0.037 0.000 0.970 36 S CB -0.354 62.854 63.200 0.014 0.000 0.830 36 S HN 0.560 nan 8.310 nan 0.000 0.473 37 Y N 2.241 122.314 120.300 -0.378 0.000 2.097 37 Y HA -0.089 4.461 4.550 0.000 0.000 0.282 37 Y C 2.455 178.083 175.900 -0.452 0.000 1.152 37 Y CA 1.148 58.939 58.100 -0.514 0.000 1.136 37 Y CB -0.902 36.948 38.460 -1.017 0.000 0.975 37 Y HN 0.171 nan 8.280 nan 0.000 0.498 38 R N 0.107 120.379 120.500 -0.380 0.000 2.171 38 R HA -0.293 4.047 4.340 0.000 0.000 0.226 38 R C 2.264 178.601 176.300 0.061 0.000 1.113 38 R CA 2.437 58.490 56.100 -0.078 0.000 0.887 38 R CB -0.759 29.483 30.300 -0.097 0.000 0.830 38 R HN 0.469 nan 8.270 nan 0.000 0.432 39 Q N 0.281 120.103 119.800 0.037 0.000 2.133 39 Q HA -0.308 4.032 4.340 0.000 0.000 0.208 39 Q C 2.267 178.279 176.000 0.020 0.000 0.991 39 Q CA 1.972 57.810 55.803 0.057 0.000 0.867 39 Q CB -0.255 28.507 28.738 0.040 0.000 0.911 39 Q HN 0.407 nan 8.270 nan 0.000 0.417 40 Q N 0.250 120.044 119.800 -0.010 0.000 2.050 40 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 40 Q C 2.158 178.149 176.000 -0.017 0.000 0.980 40 Q CA 1.676 57.461 55.803 -0.031 0.000 0.840 40 Q CB -0.286 28.407 28.738 -0.075 0.000 0.898 40 Q HN 0.483 nan 8.270 nan 0.000 0.424 41 A N 0.260 123.094 122.820 0.023 0.000 2.019 41 A HA -0.115 4.205 4.320 0.000 0.000 0.219 41 A C 2.153 179.775 177.584 0.064 0.000 1.164 41 A CA 1.550 53.643 52.037 0.093 0.000 0.644 41 A CB -0.749 18.410 19.000 0.265 0.000 0.805 41 A HN 0.426 nan 8.150 nan 0.000 0.449 42 A N -0.151 122.691 122.820 0.035 0.000 2.014 42 A HA -0.123 4.198 4.320 0.000 0.000 0.218 42 A C 1.902 179.402 177.584 -0.140 0.000 1.163 42 A CA 1.601 53.590 52.037 -0.081 0.000 0.652 42 A CB -0.535 18.395 19.000 -0.116 0.000 0.808 42 A HN 0.509 nan 8.150 nan 0.000 0.449 43 N N -0.362 118.299 118.700 -0.066 0.000 2.309 43 N HA -0.067 4.673 4.740 0.000 0.000 0.182 43 N C 0.926 176.407 175.510 -0.049 0.000 1.018 43 N CA 0.615 53.634 53.050 -0.052 0.000 0.876 43 N CB -0.312 38.160 38.487 -0.025 0.000 0.972 43 N HN 0.322 nan 8.380 nan 0.000 0.434 44 L N 0.481 121.679 121.223 -0.042 0.000 2.715 44 L HA 0.320 4.660 4.340 0.000 0.000 0.238 44 L C 0.793 177.641 176.870 -0.038 0.000 1.212 44 L CA 0.395 55.213 54.840 -0.036 0.000 1.017 44 L CB -0.243 41.800 42.059 -0.027 0.000 1.269 44 L HN 0.176 nan 8.230 nan 0.000 0.452 45 L N -2.503 118.684 121.223 -0.060 0.000 2.885 45 L HA 0.128 4.469 4.340 0.000 0.000 0.263 45 L C 1.662 178.489 176.870 -0.072 0.000 1.033 45 L CA 0.258 55.059 54.840 -0.065 0.000 1.051 45 L CB 0.299 42.304 42.059 -0.089 0.000 1.860 45 L HN 0.286 nan 8.230 nan 0.000 0.544 46 Q N -0.258 119.482 119.800 -0.100 0.000 2.324 46 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 46 Q C 1.143 177.141 176.000 -0.002 0.000 0.928 46 Q CA 1.404 57.184 55.803 -0.038 0.000 0.890 46 Q CB 0.385 29.125 28.738 0.004 0.000 1.001 46 Q HN 0.256 nan 8.270 nan 0.000 0.517 47 D N -0.599 119.795 120.400 -0.010 0.000 2.340 47 D HA 0.047 4.687 4.640 0.000 0.000 0.220 47 D C 1.221 177.521 176.300 -0.000 0.000 1.039 47 D CA 0.257 54.261 54.000 0.006 0.000 0.866 47 D CB 0.311 41.116 40.800 0.010 0.000 0.913 47 D HN 0.344 nan 8.370 nan 0.000 0.523 48 M N -0.717 118.875 119.600 -0.013 0.000 2.557 48 M HA 0.097 4.578 4.480 0.000 0.000 0.262 48 M C 1.924 178.213 176.300 -0.017 0.000 1.168 48 M CA 0.818 56.108 55.300 -0.016 0.000 1.194 48 M CB 0.313 32.896 32.600 -0.027 0.000 1.311 48 M HN -0.065 nan 8.290 nan 0.000 0.489 49 G N -0.350 108.441 108.800 -0.015 0.000 2.509 49 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 49 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 49 G C 1.216 176.117 174.900 0.003 0.000 1.124 49 G CA 0.354 45.448 45.100 -0.010 0.000 0.776 49 G HN 0.509 nan 8.290 nan 0.000 0.547 50 Q N -0.650 119.157 119.800 0.012 0.000 2.364 50 Q HA 0.058 4.399 4.340 0.000 0.000 0.207 50 Q C 2.602 178.617 176.000 0.026 0.000 0.970 50 Q CA 0.505 56.323 55.803 0.025 0.000 0.888 50 Q CB 0.050 28.807 28.738 0.031 0.000 0.951 50 Q HN 0.390 nan 8.270 nan 0.000 0.469 51 R N -0.679 119.830 120.500 0.016 0.000 2.140 51 R HA 0.049 4.389 4.340 0.000 0.000 0.213 51 R C 1.462 177.775 176.300 0.023 0.000 1.059 51 R CA 0.498 56.612 56.100 0.024 0.000 1.000 51 R CB 0.267 30.580 30.300 0.021 0.000 0.910 51 R HN 0.138 nan 8.270 nan 0.000 0.455 52 L N 0.352 121.567 121.223 -0.014 0.000 2.599 52 L HA 0.104 4.444 4.340 0.000 0.000 0.230 52 L C 0.244 177.125 176.870 0.018 0.000 1.141 52 L CA 0.447 55.261 54.840 -0.044 0.000 0.877 52 L CB -0.322 41.664 42.059 -0.121 0.000 1.009 52 L HN 0.316 nan 8.230 nan 0.000 0.447 53 N N -1.191 117.527 118.700 0.030 0.000 2.741 53 N HA -0.188 4.552 4.740 0.000 0.000 0.250 53 N C 0.054 175.585 175.510 0.035 0.000 1.115 53 N CA -0.150 52.923 53.050 0.039 0.000 0.724 53 N CB -0.400 38.118 38.487 0.051 0.000 1.090 53 N HN 0.072 nan 8.380 nan 0.000 0.558 54 V N 0.590 120.520 119.914 0.027 0.000 2.953 54 V HA 0.214 4.334 4.120 0.000 0.000 0.304 54 V C 0.849 176.962 176.094 0.032 0.000 1.073 54 V CA 0.021 62.339 62.300 0.030 0.000 1.064 54 V CB 1.710 33.549 31.823 0.027 0.000 1.047 54 V HN 0.306 nan 8.190 nan 0.000 0.478 55 S N 2.725 118.444 115.700 0.033 0.000 2.549 55 S HA -0.012 4.458 4.470 0.000 0.000 0.286 55 S C 0.949 175.570 174.600 0.034 0.000 1.314 55 S CA 0.201 58.420 58.200 0.032 0.000 1.062 55 S CB 0.997 64.216 63.200 0.030 0.000 0.865 55 S HN 0.806 nan 8.310 nan 0.000 0.498 56 Q N 3.725 123.548 119.800 0.039 0.000 2.112 56 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 56 Q C 1.832 177.843 176.000 0.019 0.000 0.987 56 Q CA 2.642 58.472 55.803 0.046 0.000 0.858 56 Q CB -0.618 28.172 28.738 0.087 0.000 0.905 56 Q HN 0.899 nan 8.270 nan 0.000 0.420 57 L N -2.377 118.858 121.223 0.020 0.000 2.313 57 L HA 0.112 4.452 4.340 0.000 0.000 0.214 57 L C 1.841 178.743 176.870 0.053 0.000 1.119 57 L CA 1.699 56.553 54.840 0.024 0.000 0.809 57 L CB -0.709 41.384 42.059 0.058 0.000 0.933 57 L HN -0.057 nan 8.230 nan 0.000 0.449 58 T N 0.317 114.893 114.554 0.036 0.000 2.867 58 T HA 0.029 4.379 4.350 0.000 0.000 0.268 58 T C 1.820 176.542 174.700 0.036 0.000 1.057 58 T CA 1.939 64.059 62.100 0.034 0.000 1.136 58 T CB -0.233 68.657 68.868 0.036 0.000 0.874 58 T HN 0.333 nan 8.240 nan 0.000 0.466 59 I N 0.890 121.479 120.570 0.033 0.000 2.494 59 I HA -0.034 4.136 4.170 0.000 0.000 0.250 59 I C 2.267 178.396 176.117 0.020 0.000 1.112 59 I CA 0.414 61.729 61.300 0.025 0.000 1.438 59 I CB -0.129 37.884 38.000 0.022 0.000 1.111 59 I HN 0.061 nan 8.210 nan 0.000 0.431 60 N N 0.585 119.307 118.700 0.036 0.000 2.091 60 N HA -0.184 4.556 4.740 0.000 0.000 0.193 60 N C 1.781 177.334 175.510 0.071 0.000 1.021 60 N CA 2.115 55.186 53.050 0.034 0.000 0.862 60 N CB -0.694 37.710 38.487 -0.138 0.000 1.018 60 N HN 0.329 nan 8.380 nan 0.000 0.429 61 T N 0.664 115.268 114.554 0.084 0.000 2.833 61 T HA -0.008 4.342 4.350 0.000 0.000 0.269 61 T C 1.988 176.455 174.700 -0.388 0.000 1.054 61 T CA 1.176 63.180 62.100 -0.160 0.000 1.135 61 T CB -0.261 68.441 68.868 -0.276 0.000 0.869 61 T HN 0.344 nan 8.240 nan 0.000 0.466 62 A N 2.127 124.861 122.820 -0.145 0.000 1.873 62 A HA -0.013 4.307 4.320 0.000 0.000 0.215 62 A C 2.256 179.852 177.584 0.021 0.000 1.186 62 A CA 1.046 53.093 52.037 0.016 0.000 0.616 62 A CB -0.660 18.392 19.000 0.087 0.000 0.823 62 A HN 0.433 nan 8.150 nan 0.000 0.442 63 I N 0.459 121.001 120.570 -0.047 0.000 2.315 63 I HA -0.212 3.959 4.170 0.000 0.000 0.251 63 I C 2.359 178.419 176.117 -0.095 0.000 1.125 63 I CA 1.306 62.547 61.300 -0.098 0.000 1.392 63 I CB -1.449 36.412 38.000 -0.232 0.000 1.065 63 I HN 0.138 nan 8.210 nan 0.000 0.424 64 V N 0.262 120.123 119.914 -0.088 0.000 2.407 64 V HA -0.281 3.840 4.120 0.000 0.000 0.248 64 V C 2.415 178.564 176.094 0.092 0.000 1.055 64 V CA 1.747 64.030 62.300 -0.028 0.000 1.049 64 V CB -0.920 30.832 31.823 -0.119 0.000 0.662 64 V HN 0.234 nan 8.190 nan 0.000 0.455 65 Y N -1.424 118.927 120.300 0.086 0.000 2.220 65 Y HA -0.056 4.495 4.550 0.000 0.000 0.291 65 Y C 2.451 178.429 175.900 0.130 0.000 1.129 65 Y CA 0.920 59.069 58.100 0.082 0.000 1.161 65 Y CB -0.647 37.828 38.460 0.025 0.000 0.997 65 Y HN 0.125 nan 8.280 nan 0.000 0.522 66 M N -0.563 119.215 119.600 0.298 0.000 2.086 66 M HA -0.236 4.244 4.480 0.000 0.000 0.261 66 M C 1.818 178.436 176.300 0.531 0.000 1.067 66 M CA 1.962 57.457 55.300 0.326 0.000 1.116 66 M CB -0.759 32.014 32.600 0.288 0.000 1.348 66 M HN 0.269 nan 8.290 nan 0.000 0.407 67 H N 0.140 119.386 119.070 0.292 0.000 2.387 67 H HA -0.031 4.526 4.556 0.001 0.000 0.299 67 H C 2.208 177.692 175.328 0.260 0.000 1.099 67 H CA 1.589 57.802 56.048 0.276 0.000 1.315 67 H CB -0.085 29.796 29.762 0.198 0.000 1.380 67 H HN 0.352 nan 8.280 nan 0.000 0.513 68 R N -1.010 119.717 120.500 0.378 0.000 2.066 68 R HA -0.059 4.281 4.340 0.000 0.000 0.224 68 R C 2.173 178.584 176.300 0.186 0.000 1.122 68 R CA 0.715 56.993 56.100 0.297 0.000 0.974 68 R CB -0.740 29.766 30.300 0.343 0.000 0.871 68 R HN 0.286 nan 8.270 nan 0.000 0.435 69 F N 1.245 121.188 119.950 -0.011 0.000 2.085 69 F HA -0.289 4.238 4.527 0.000 0.000 0.299 69 F C 1.246 176.815 175.800 -0.385 0.000 1.096 69 F CA 1.670 59.506 58.000 -0.273 0.000 1.227 69 F CB -0.331 38.385 39.000 -0.474 0.000 0.983 69 F HN 0.002 nan 8.300 nan 0.000 0.482 70 Y N -0.305 119.942 120.300 -0.089 0.000 2.465 70 Y HA 0.062 4.613 4.550 0.001 0.000 0.311 70 Y C 1.421 177.191 175.900 -0.216 0.000 1.204 70 Y CA 0.016 57.974 58.100 -0.235 0.000 1.272 70 Y CB -0.657 37.673 38.460 -0.217 0.000 1.083 70 Y HN 0.100 nan 8.280 nan 0.000 0.508 71 M N -0.879 118.631 119.600 -0.149 0.000 2.453 71 M HA 0.191 4.671 4.480 0.000 0.000 0.239 71 M C 0.183 176.359 176.300 -0.206 0.000 1.151 71 M CA 0.788 55.913 55.300 -0.290 0.000 0.989 71 M CB 0.136 32.506 32.600 -0.383 0.000 1.548 71 M HN 0.356 nan 8.290 nan 0.000 0.479 72 I N -2.236 118.207 120.570 -0.212 0.000 5.144 72 I HA 0.017 4.188 4.170 0.000 0.000 0.368 72 I C 0.892 176.891 176.117 -0.196 0.000 1.191 72 I CA 0.174 61.366 61.300 -0.179 0.000 1.502 72 I CB 0.460 38.347 38.000 -0.189 0.000 1.842 72 I HN 0.066 nan 8.210 nan 0.000 0.617 73 Q N -0.006 119.610 119.800 -0.307 0.000 3.067 73 Q HA 0.661 5.001 4.340 0.000 0.000 0.200 73 Q C -0.357 175.728 176.000 0.142 0.000 1.068 73 Q CA -0.500 55.176 55.803 -0.213 0.000 0.800 73 Q CB 1.343 29.515 28.738 -0.945 0.000 2.832 73 Q HN 0.029 nan 8.270 nan 0.000 0.405 74 S N -1.679 114.267 115.700 0.411 0.000 2.579 74 S HA 0.486 4.956 4.470 0.000 0.000 0.272 74 S C -0.547 174.427 174.600 0.624 0.000 1.141 74 S CA -0.539 57.993 58.200 0.554 0.000 0.843 74 S CB 0.606 64.202 63.200 0.660 0.000 1.122 74 S HN 0.457 nan 8.310 nan 0.000 0.468 75 F N 1.146 121.395 119.950 0.498 0.000 2.569 75 F HA 0.060 4.588 4.527 0.001 0.000 0.295 75 F C 2.579 178.591 175.800 0.353 0.000 1.115 75 F CA 1.122 59.371 58.000 0.415 0.000 1.450 75 F CB -0.166 38.998 39.000 0.273 0.000 1.107 75 F HN 0.659 nan 8.300 nan 0.000 0.563 76 T N -0.834 113.963 114.554 0.404 0.000 2.812 76 T HA -0.108 4.243 4.350 0.000 0.000 0.264 76 T C 1.908 176.617 174.700 0.014 0.000 1.042 76 T CA 1.032 63.232 62.100 0.167 0.000 1.140 76 T CB -0.305 68.555 68.868 -0.012 0.000 0.870 76 T HN 0.232 nan 8.240 nan 0.000 0.445 77 R N 1.191 121.660 120.500 -0.052 0.000 2.051 77 R HA 0.185 4.526 4.340 0.000 0.000 0.225 77 R C 0.243 176.379 176.300 -0.273 0.000 1.155 77 R CA 0.625 56.537 56.100 -0.312 0.000 0.945 77 R CB -0.596 29.334 30.300 -0.617 0.000 0.840 77 R HN 0.389 nan 8.270 nan 0.000 0.432 78 F N 3.703 123.744 119.950 0.152 0.000 2.334 78 F HA 0.363 4.890 4.527 0.000 0.000 0.365 78 F C -2.044 173.902 175.800 0.243 0.000 1.124 78 F CA -3.082 55.023 58.000 0.175 0.000 1.166 78 F CB 0.697 39.830 39.000 0.222 0.000 1.355 78 F HN -0.098 nan 8.300 nan 0.000 0.532 79 P HA 0.094 nan 4.420 nan 0.000 0.276 79 P C 0.881 178.329 177.300 0.247 0.000 1.235 79 P CA 0.002 63.260 63.100 0.263 0.000 0.772 79 P CB 1.597 33.374 31.700 0.128 0.000 0.871 80 G N 3.973 112.950 108.800 0.296 0.000 2.475 80 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 80 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 80 G C 1.337 176.302 174.900 0.109 0.000 1.125 80 G CA 0.341 45.596 45.100 0.257 0.000 0.755 80 G HN 0.447 nan 8.290 nan 0.000 0.565 81 N N 0.562 119.297 118.700 0.058 0.000 2.133 81 N HA -0.162 4.579 4.740 0.000 0.000 0.193 81 N C 2.216 177.726 175.510 -0.000 0.000 1.012 81 N CA 1.793 54.842 53.050 -0.001 0.000 0.871 81 N CB -0.238 38.236 38.487 -0.021 0.000 1.011 81 N HN 0.427 nan 8.380 nan 0.000 0.435 82 S N -0.796 114.920 115.700 0.026 0.000 2.524 82 S HA 0.139 4.609 4.470 0.000 0.000 0.222 82 S C 1.796 176.384 174.600 -0.020 0.000 1.040 82 S CA -0.203 58.003 58.200 0.010 0.000 0.915 82 S CB 0.067 63.285 63.200 0.029 0.000 0.831 82 S HN 0.002 nan 8.310 nan 0.000 0.492 83 V N 2.709 122.611 119.914 -0.021 0.000 2.515 83 V HA -0.049 4.072 4.120 0.000 0.000 0.250 83 V C 2.981 178.989 176.094 -0.142 0.000 1.058 83 V CA 1.673 63.879 62.300 -0.156 0.000 1.064 83 V CB -1.365 30.311 31.823 -0.245 0.000 0.675 83 V HN 0.595 nan 8.190 nan 0.000 0.461 84 A N 0.887 123.677 122.820 -0.049 0.000 1.873 84 A HA -0.158 4.163 4.320 0.000 0.000 0.218 84 A C 0.575 178.137 177.584 -0.037 0.000 1.193 84 A CA 2.244 54.265 52.037 -0.028 0.000 0.629 84 A CB -1.985 17.011 19.000 -0.007 0.000 0.826 84 A HN 0.546 nan 8.150 nan 0.000 0.447 85 P HA -0.072 nan 4.420 nan 0.000 0.220 85 P C 1.548 178.820 177.300 -0.048 0.000 1.148 85 P CA 1.653 64.718 63.100 -0.059 0.000 0.803 85 P CB -0.089 31.565 31.700 -0.077 0.000 0.782 86 A N 0.259 123.042 122.820 -0.062 0.000 1.873 86 A HA -0.020 4.300 4.320 0.000 0.000 0.215 86 A C 2.299 179.876 177.584 -0.013 0.000 1.186 86 A CA 1.932 53.940 52.037 -0.048 0.000 0.616 86 A CB -1.512 17.395 19.000 -0.156 0.000 0.823 86 A HN 0.200 nan 8.150 nan 0.000 0.442 87 A N -1.314 121.469 122.820 -0.061 0.000 2.067 87 A HA 0.178 4.499 4.320 0.000 0.000 0.217 87 A C 1.726 179.380 177.584 0.116 0.000 1.156 87 A CA 1.140 53.182 52.037 0.008 0.000 0.683 87 A CB -0.290 18.712 19.000 0.003 0.000 0.808 87 A HN 0.464 nan 8.150 nan 0.000 0.455 88 L N -1.584 119.692 121.223 0.088 0.000 2.627 88 L HA 0.262 4.602 4.340 0.000 0.000 0.233 88 L C 1.123 178.119 176.870 0.209 0.000 1.144 88 L CA 0.720 55.625 54.840 0.107 0.000 0.892 88 L CB -0.891 41.192 42.059 0.041 0.000 1.039 88 L HN 0.405 nan 8.230 nan 0.000 0.442 89 F N -1.907 118.041 119.950 -0.003 0.000 2.557 89 F HA 0.136 4.663 4.527 0.000 0.000 0.278 89 F C 1.816 177.619 175.800 0.006 0.000 1.051 89 F CA 0.269 58.265 58.000 -0.005 0.000 1.357 89 F CB -0.069 38.916 39.000 -0.024 0.000 1.104 89 F HN -0.036 nan 8.300 nan 0.000 0.654 90 L N 0.568 121.821 121.223 0.051 0.000 2.046 90 L HA -0.078 4.262 4.340 0.000 0.000 0.208 90 L C 2.623 179.551 176.870 0.096 0.000 1.077 90 L CA 1.957 56.748 54.840 -0.083 0.000 0.747 90 L CB -1.343 40.535 42.059 -0.302 0.000 0.896 90 L HN 0.151 nan 8.230 nan 0.000 0.432 91 A N -0.824 122.160 122.820 0.272 0.000 1.873 91 A HA -0.120 4.200 4.320 0.000 0.000 0.215 91 A C 2.471 180.136 177.584 0.135 0.000 1.186 91 A CA 1.735 53.952 52.037 0.299 0.000 0.616 91 A CB -1.052 18.076 19.000 0.214 0.000 0.823 91 A HN 0.391 nan 8.150 nan 0.000 0.442 92 A N 0.487 123.372 122.820 0.108 0.000 1.848 92 A HA -0.288 4.032 4.320 0.000 0.000 0.217 92 A C 2.055 179.652 177.584 0.022 0.000 1.220 92 A CA 2.403 54.485 52.037 0.075 0.000 0.645 92 A CB -0.875 18.205 19.000 0.133 0.000 0.842 92 A HN 0.556 nan 8.150 nan 0.000 0.451 93 K N -0.623 119.745 120.400 -0.054 0.000 2.059 93 K HA -0.148 4.172 4.320 0.000 0.000 0.212 93 K C 1.756 178.335 176.600 -0.035 0.000 1.050 93 K CA 1.615 57.847 56.287 -0.091 0.000 0.927 93 K CB -0.780 31.593 32.500 -0.212 0.000 0.714 93 K HN 0.265 nan 8.250 nan 0.000 0.447 94 V N 2.098 122.011 119.914 -0.002 0.000 2.324 94 V HA -0.213 3.907 4.120 0.000 0.000 0.250 94 V C 1.404 177.511 176.094 0.022 0.000 1.060 94 V CA 1.776 64.096 62.300 0.033 0.000 1.042 94 V CB -0.427 31.467 31.823 0.117 0.000 0.650 94 V HN 0.328 nan 8.190 nan 0.000 0.450 95 E N -0.135 120.080 120.200 0.025 0.000 2.335 95 E HA 0.005 4.355 4.350 0.000 0.000 0.191 95 E C 1.084 177.691 176.600 0.012 0.000 1.150 95 E CA -0.023 56.387 56.400 0.016 0.000 1.001 95 E CB -0.602 29.113 29.700 0.024 0.000 1.127 95 E HN 0.551 nan 8.360 nan 0.000 0.462 96 E N 0.496 120.699 120.200 0.005 0.000 3.170 96 E HA -0.266 4.084 4.350 0.000 0.000 0.284 96 E C -0.847 175.759 176.600 0.009 0.000 0.967 96 E CA 1.065 57.467 56.400 0.003 0.000 0.919 96 E CB -1.083 28.619 29.700 0.005 0.000 1.469 96 E HN 0.578 nan 8.360 nan 0.000 0.444 97 Q N -1.430 118.379 119.800 0.014 0.000 3.737 97 Q HA 0.430 4.771 4.340 0.000 0.000 0.182 97 Q C -2.801 173.222 176.000 0.038 0.000 0.855 97 Q CA -1.212 54.607 55.803 0.027 0.000 0.781 97 Q CB 1.542 30.300 28.738 0.032 0.000 1.464 97 Q HN -0.111 nan 8.270 nan 0.000 0.462 98 P HA 0.402 nan 4.420 nan 0.000 0.297 98 P C -0.675 176.709 177.300 0.140 0.000 1.303 98 P CA -0.276 62.857 63.100 0.054 0.000 0.753 98 P CB 0.921 32.607 31.700 -0.024 0.000 1.281 99 K N -1.015 119.553 120.400 0.279 0.000 2.480 99 K HA 0.366 4.686 4.320 0.000 0.000 0.258 99 K C -0.351 176.458 176.600 0.347 0.000 0.990 99 K CA -0.897 55.548 56.287 0.263 0.000 0.857 99 K CB 1.669 34.262 32.500 0.156 0.000 1.384 99 K HN 0.355 nan 8.250 nan 0.000 0.446 100 K N 1.405 121.942 120.400 0.227 0.000 2.326 100 K HA 0.185 4.505 4.320 0.000 0.000 0.275 100 K C 1.203 177.839 176.600 0.060 0.000 1.018 100 K CA -0.425 55.974 56.287 0.186 0.000 0.962 100 K CB 0.724 33.322 32.500 0.163 0.000 0.953 100 K HN 0.337 nan 8.250 nan 0.000 0.475 101 L N 2.047 123.291 121.223 0.035 0.000 2.191 101 L HA -0.194 4.146 4.340 0.000 0.000 0.212 101 L C 2.066 178.877 176.870 -0.099 0.000 1.103 101 L CA 1.952 56.683 54.840 -0.182 0.000 0.769 101 L CB -0.187 41.853 42.059 -0.032 0.000 0.908 101 L HN 0.905 nan 8.230 nan 0.000 0.438 102 E N -1.450 118.774 120.200 0.040 0.000 2.170 102 E HA -0.242 4.108 4.350 0.000 0.000 0.191 102 E C 2.060 178.741 176.600 0.135 0.000 0.981 102 E CA 0.634 57.103 56.400 0.115 0.000 0.830 102 E CB -0.120 29.663 29.700 0.138 0.000 0.775 102 E HN 0.609 nan 8.360 nan 0.000 0.470 103 H N -0.629 118.438 119.070 -0.005 0.000 2.436 103 H HA 0.007 4.564 4.556 0.000 0.000 0.294 103 H C 2.069 177.379 175.328 -0.029 0.000 1.048 103 H CA 0.725 56.772 56.048 -0.001 0.000 1.353 103 H CB 0.552 30.323 29.762 0.016 0.000 1.414 103 H HN 0.075 nan 8.280 nan 0.000 0.536 104 V N 1.327 121.189 119.914 -0.086 0.000 2.407 104 V HA -0.249 3.872 4.120 0.000 0.000 0.248 104 V C 2.217 178.226 176.094 -0.142 0.000 1.055 104 V CA 1.601 63.772 62.300 -0.216 0.000 1.049 104 V CB -0.254 31.281 31.823 -0.480 0.000 0.662 104 V HN 0.459 nan 8.190 nan 0.000 0.455 105 I N -1.326 119.195 120.570 -0.082 0.000 3.228 105 I HA -0.018 4.152 4.170 0.000 0.000 0.279 105 I C 1.889 178.058 176.117 0.087 0.000 1.221 105 I CA 0.648 61.942 61.300 -0.010 0.000 1.458 105 I CB -0.280 37.716 38.000 -0.007 0.000 1.105 105 I HN 0.146 nan 8.210 nan 0.000 0.445 106 K N 0.985 121.458 120.400 0.122 0.000 2.504 106 K HA 0.142 4.463 4.320 0.000 0.000 0.199 106 K C 1.198 177.898 176.600 0.166 0.000 1.028 106 K CA 0.076 56.460 56.287 0.161 0.000 1.164 106 K CB 0.558 33.154 32.500 0.160 0.000 0.877 106 K HN 0.146 nan 8.250 nan 0.000 0.508 107 V N -0.769 119.204 119.914 0.098 0.000 3.455 107 V HA 0.034 4.155 4.120 0.000 0.000 0.250 107 V C 1.853 177.979 176.094 0.053 0.000 1.230 107 V CA 0.928 63.259 62.300 0.052 0.000 1.105 107 V CB 0.795 32.585 31.823 -0.054 0.000 0.850 107 V HN 0.264 nan 8.190 nan 0.000 0.461 108 A N 0.034 122.890 122.820 0.060 0.000 1.873 108 A HA -0.264 4.056 4.320 0.000 0.000 0.215 108 A C 1.996 179.631 177.584 0.084 0.000 1.186 108 A CA 2.328 54.391 52.037 0.044 0.000 0.616 108 A CB -0.794 18.233 19.000 0.045 0.000 0.823 108 A HN 0.685 nan 8.150 nan 0.000 0.442 109 H N 0.385 119.523 119.070 0.112 0.000 2.267 109 H HA -0.133 4.423 4.556 0.001 0.000 0.297 109 H C 2.294 177.690 175.328 0.113 0.000 1.080 109 H CA 2.858 59.032 56.048 0.210 0.000 1.278 109 H CB -0.171 29.702 29.762 0.184 0.000 1.365 109 H HN 0.509 nan 8.280 nan 0.000 0.489 110 T N -2.039 112.667 114.554 0.253 0.000 2.977 110 T HA -0.171 4.179 4.350 0.000 0.000 0.271 110 T C 2.274 177.009 174.700 0.058 0.000 1.105 110 T CA 1.058 63.253 62.100 0.159 0.000 1.116 110 T CB -0.772 68.173 68.868 0.128 0.000 0.878 110 T HN 0.412 nan 8.240 nan 0.000 0.509 111 C N -0.181 119.128 119.300 0.015 0.000 2.568 111 C HA 0.417 4.877 4.460 0.000 0.000 0.284 111 C C 2.647 177.568 174.990 -0.114 0.000 1.338 111 C CA -0.259 58.737 59.018 -0.036 0.000 1.724 111 C CB -1.036 26.684 27.740 -0.033 0.000 2.131 111 C HN 0.511 nan 8.230 nan 0.000 0.513 112 L N -0.123 120.970 121.223 -0.217 0.000 1.993 112 L HA -0.030 4.311 4.340 0.000 0.000 0.206 112 L C 0.737 177.278 176.870 -0.549 0.000 1.074 112 L CA 1.246 55.816 54.840 -0.450 0.000 0.746 112 L CB -0.498 41.141 42.059 -0.700 0.000 0.896 112 L HN 0.480 nan 8.230 nan 0.000 0.435 113 H N 0.325 119.244 119.070 -0.252 0.000 2.628 113 H HA 0.201 4.757 4.556 0.000 0.000 0.250 113 H C -1.901 173.314 175.328 -0.188 0.000 1.442 113 H CA -2.021 53.827 56.048 -0.333 0.000 1.282 113 H CB 0.247 29.583 29.762 -0.710 0.000 1.487 113 H HN 0.211 nan 8.280 nan 0.000 0.544 114 P HA 0.039 nan 4.420 nan 0.000 0.255 114 P C 0.554 177.899 177.300 0.075 0.000 1.301 114 P CA 0.435 63.566 63.100 0.052 0.000 0.817 114 P CB 0.493 32.203 31.700 0.018 0.000 1.259 115 Q N -0.753 119.098 119.800 0.086 0.000 2.459 115 Q HA 0.132 4.472 4.340 0.000 0.000 0.260 115 Q C 0.198 176.260 176.000 0.105 0.000 0.828 115 Q CA -0.083 55.766 55.803 0.077 0.000 0.987 115 Q CB 0.310 29.078 28.738 0.050 0.000 1.216 115 Q HN 0.342 nan 8.270 nan 0.000 0.558 116 E N 2.043 122.336 120.200 0.154 0.000 2.392 116 E HA 0.163 4.514 4.350 0.000 0.000 0.264 116 E C -0.455 176.258 176.600 0.189 0.000 1.024 116 E CA -0.141 56.365 56.400 0.178 0.000 0.903 116 E CB 0.875 30.703 29.700 0.213 0.000 0.963 116 E HN -0.070 nan 8.360 nan 0.000 0.432 117 S N 1.587 117.339 115.700 0.087 0.000 2.560 117 S HA -0.043 4.428 4.470 0.000 0.000 0.276 117 S C 0.180 174.759 174.600 -0.034 0.000 1.350 117 S CA -0.483 57.734 58.200 0.029 0.000 1.024 117 S CB 0.253 63.457 63.200 0.006 0.000 0.864 117 S HN 0.355 nan 8.310 nan 0.000 0.536 118 L N 4.934 126.112 121.223 -0.075 0.000 2.559 118 L HA 0.144 4.484 4.340 0.000 0.000 0.282 118 L C -1.555 175.182 176.870 -0.220 0.000 1.232 118 L CA -0.792 53.951 54.840 -0.162 0.000 0.885 118 L CB 0.082 42.078 42.059 -0.105 0.000 1.131 118 L HN 0.512 nan 8.230 nan 0.000 0.498 119 P HA 0.143 nan 4.420 nan 0.000 0.274 119 P C -1.457 175.722 177.300 -0.202 0.000 1.260 119 P CA -0.376 62.566 63.100 -0.264 0.000 0.793 119 P CB 0.581 32.116 31.700 -0.276 0.000 1.048 120 D N -1.381 118.904 120.400 -0.193 0.000 2.646 120 D HA 0.201 4.841 4.640 0.000 0.000 0.245 120 D C 0.729 176.742 176.300 -0.478 0.000 1.099 120 D CA -0.490 53.362 54.000 -0.246 0.000 0.849 120 D CB 1.655 42.370 40.800 -0.142 0.000 1.448 120 D HN 0.074 nan 8.370 nan 0.000 0.489 121 T N 2.021 116.200 114.554 -0.626 0.000 2.962 121 T HA -0.052 4.298 4.350 0.000 0.000 0.270 121 T C 1.036 175.501 174.700 -0.391 0.000 1.088 121 T CA 0.951 62.444 62.100 -1.013 0.000 1.127 121 T CB 0.123 68.665 68.868 -0.544 0.000 0.883 121 T HN 0.326 nan 8.240 nan 0.000 0.493 122 R N 1.586 121.978 120.500 -0.180 0.000 2.791 122 R HA 0.307 4.647 4.340 0.000 0.000 0.357 122 R C -0.110 176.192 176.300 0.003 0.000 1.173 122 R CA -0.195 55.887 56.100 -0.029 0.000 1.060 122 R CB 0.177 30.457 30.300 -0.034 0.000 1.406 122 R HN 0.248 nan 8.270 nan 0.000 0.580 123 S N -0.605 115.112 115.700 0.028 0.000 2.537 123 S HA 0.238 4.709 4.470 0.000 0.000 0.301 123 S C 0.728 175.382 174.600 0.091 0.000 1.092 123 S CA -0.762 57.464 58.200 0.043 0.000 1.048 123 S CB 2.608 65.818 63.200 0.017 0.000 1.053 123 S HN 0.007 nan 8.310 nan 0.000 0.501 124 E N 2.041 122.274 120.200 0.055 0.000 2.209 124 E HA -0.054 4.296 4.350 0.000 0.000 0.196 124 E C 1.893 178.526 176.600 0.054 0.000 0.993 124 E CA 1.565 57.994 56.400 0.049 0.000 0.819 124 E CB -0.670 29.046 29.700 0.026 0.000 0.745 124 E HN 0.849 nan 8.360 nan 0.000 0.477 125 A N -1.135 121.723 122.820 0.063 0.000 2.168 125 A HA -0.110 4.210 4.320 0.000 0.000 0.215 125 A C 1.870 179.514 177.584 0.100 0.000 1.152 125 A CA 1.097 53.169 52.037 0.059 0.000 0.716 125 A CB -0.423 18.604 19.000 0.045 0.000 0.794 125 A HN 0.452 nan 8.150 nan 0.000 0.465 126 Y N -0.343 119.951 120.300 -0.010 0.000 2.506 126 Y HA 0.203 4.753 4.550 0.000 0.000 0.287 126 Y C 1.660 177.558 175.900 -0.003 0.000 1.147 126 Y CA 0.740 58.836 58.100 -0.007 0.000 1.241 126 Y CB -0.047 38.404 38.460 -0.015 0.000 1.279 126 Y HN 0.130 nan 8.280 nan 0.000 0.527 127 L N 0.815 122.058 121.223 0.033 0.000 2.083 127 L HA -0.181 4.160 4.340 0.000 0.000 0.209 127 L C 2.902 179.712 176.870 -0.100 0.000 1.083 127 L CA 1.674 56.480 54.840 -0.056 0.000 0.752 127 L CB -1.664 40.424 42.059 0.048 0.000 0.899 127 L HN 0.387 nan 8.230 nan 0.000 0.433 128 Q N 1.365 121.131 119.800 -0.057 0.000 2.002 128 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 128 Q C 2.104 178.060 176.000 -0.074 0.000 0.988 128 Q CA 1.936 57.711 55.803 -0.048 0.000 0.843 128 Q CB -1.197 27.528 28.738 -0.023 0.000 0.908 128 Q HN 0.782 nan 8.270 nan 0.000 0.420 129 Q N -0.186 119.556 119.800 -0.097 0.000 2.482 129 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 129 Q C 1.798 177.710 176.000 -0.147 0.000 0.961 129 Q CA 0.949 56.695 55.803 -0.095 0.000 0.945 129 Q CB -0.182 28.515 28.738 -0.068 0.000 1.012 129 Q HN 0.398 nan 8.270 nan 0.000 0.515 130 V N 1.717 121.504 119.914 -0.211 0.000 2.287 130 V HA -0.325 3.795 4.120 0.000 0.000 0.248 130 V C 2.038 178.051 176.094 -0.136 0.000 1.053 130 V CA 2.502 64.648 62.300 -0.257 0.000 1.027 130 V CB -0.360 31.309 31.823 -0.258 0.000 0.646 130 V HN 0.467 nan 8.190 nan 0.000 0.447 131 Q N -0.934 118.815 119.800 -0.084 0.000 2.172 131 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 131 Q C 1.972 177.955 176.000 -0.027 0.000 0.964 131 Q CA 1.344 57.123 55.803 -0.040 0.000 0.855 131 Q CB -0.352 28.372 28.738 -0.022 0.000 0.918 131 Q HN 0.503 nan 8.270 nan 0.000 0.444 132 D N 0.594 120.973 120.400 -0.035 0.000 2.133 132 D HA -0.140 4.500 4.640 0.000 0.000 0.195 132 D C 1.423 177.713 176.300 -0.017 0.000 0.997 132 D CA 0.898 54.888 54.000 -0.016 0.000 0.840 132 D CB 0.057 40.846 40.800 -0.019 0.000 0.947 132 D HN 0.206 nan 8.370 nan 0.000 0.452 133 L N 0.394 121.591 121.223 -0.044 0.000 2.551 133 L HA -0.051 4.290 4.340 0.000 0.000 0.228 133 L C 1.386 178.252 176.870 -0.006 0.000 1.153 133 L CA 0.564 55.373 54.840 -0.052 0.000 0.851 133 L CB 0.204 42.195 42.059 -0.112 0.000 0.959 133 L HN 0.001 nan 8.230 nan 0.000 0.451 134 V N -3.560 116.359 119.914 0.009 0.000 3.528 134 V HA 0.101 4.221 4.120 0.000 0.000 0.294 134 V C 1.733 177.852 176.094 0.042 0.000 1.404 134 V CA 0.059 62.390 62.300 0.051 0.000 1.065 134 V CB 0.944 32.794 31.823 0.045 0.000 0.904 134 V HN 0.184 nan 8.190 nan 0.000 0.435 135 I N -0.524 120.064 120.570 0.029 0.000 2.947 135 I HA 0.116 4.286 4.170 0.000 0.000 0.263 135 I C 2.066 178.209 176.117 0.042 0.000 1.130 135 I CA 0.876 62.198 61.300 0.035 0.000 1.448 135 I CB 0.575 38.595 38.000 0.033 0.000 1.222 135 I HN 0.255 nan 8.210 nan 0.000 0.453 136 L N 0.949 122.192 121.223 0.034 0.000 2.156 136 L HA -0.187 4.153 4.340 0.000 0.000 0.208 136 L C 2.366 179.220 176.870 -0.027 0.000 1.095 136 L CA 1.239 56.088 54.840 0.016 0.000 0.770 136 L CB -0.187 41.863 42.059 -0.016 0.000 0.914 136 L HN 0.290 nan 8.230 nan 0.000 0.439 137 E N -0.925 119.276 120.200 0.002 0.000 2.204 137 E HA -0.246 4.104 4.350 0.000 0.000 0.195 137 E C 2.152 178.746 176.600 -0.011 0.000 0.990 137 E CA 1.472 57.880 56.400 0.013 0.000 0.821 137 E CB 0.038 29.811 29.700 0.122 0.000 0.750 137 E HN 0.300 nan 8.360 nan 0.000 0.477 138 S N -0.743 114.962 115.700 0.007 0.000 2.388 138 S HA -0.023 4.447 4.470 0.000 0.000 0.223 138 S C 1.767 176.352 174.600 -0.026 0.000 1.034 138 S CA 0.528 58.728 58.200 0.001 0.000 0.963 138 S CB -0.164 63.051 63.200 0.026 0.000 0.827 138 S HN 0.287 nan 8.310 nan 0.000 0.481 139 I N 1.963 122.534 120.570 0.002 0.000 2.335 139 I HA -0.045 4.125 4.170 0.000 0.000 0.251 139 I C 2.045 178.170 176.117 0.014 0.000 1.129 139 I CA 0.939 62.248 61.300 0.015 0.000 1.402 139 I CB -0.499 37.548 38.000 0.079 0.000 1.069 139 I HN 0.439 nan 8.210 nan 0.000 0.424 140 I N -1.166 119.412 120.570 0.014 0.000 2.927 140 I HA -0.093 4.078 4.170 0.000 0.000 0.268 140 I C 2.283 178.322 176.117 -0.130 0.000 1.153 140 I CA 0.541 61.858 61.300 0.028 0.000 1.459 140 I CB 0.185 38.123 38.000 -0.103 0.000 1.149 140 I HN 0.066 nan 8.210 nan 0.000 0.443 141 L N 1.015 122.143 121.223 -0.158 0.000 2.079 141 L HA -0.268 4.072 4.340 0.000 0.000 0.210 141 L C 2.698 179.330 176.870 -0.396 0.000 1.081 141 L CA 2.033 56.747 54.840 -0.209 0.000 0.752 141 L CB -0.364 41.646 42.059 -0.082 0.000 0.896 141 L HN 0.467 nan 8.230 nan 0.000 0.433 142 Q N -1.805 117.761 119.800 -0.391 0.000 2.297 142 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 142 Q C 1.856 177.613 176.000 -0.405 0.000 0.931 142 Q CA 1.383 56.816 55.803 -0.617 0.000 0.885 142 Q CB -0.072 28.434 28.738 -0.386 0.000 0.991 142 Q HN 0.278 nan 8.270 nan 0.000 0.498 143 T N 2.324 116.734 114.554 -0.240 0.000 2.803 143 T HA -0.054 4.297 4.350 0.000 0.000 0.269 143 T C 1.479 176.111 174.700 -0.114 0.000 1.052 143 T CA 1.277 63.275 62.100 -0.170 0.000 1.136 143 T CB -0.149 68.612 68.868 -0.180 0.000 0.864 143 T HN 0.295 nan 8.240 nan 0.000 0.467 144 L N 0.607 121.752 121.223 -0.129 0.000 2.672 144 L HA 0.346 4.687 4.340 0.000 0.000 0.236 144 L C 1.631 178.477 176.870 -0.040 0.000 1.186 144 L CA -0.137 54.691 54.840 -0.020 0.000 0.977 144 L CB -0.724 41.302 42.059 -0.055 0.000 1.203 144 L HN 0.278 nan 8.230 nan 0.000 0.448 145 G N 0.136 108.842 108.800 -0.156 0.000 2.361 145 G HA2 -0.357 3.603 3.960 0.000 0.000 0.294 145 G HA3 -0.357 3.603 3.960 0.000 0.000 0.294 145 G C 0.372 175.281 174.900 0.015 0.000 1.004 145 G CA 0.250 45.288 45.100 -0.102 0.000 0.870 145 G HN 0.449 nan 8.290 nan 0.000 0.510 146 F N -1.928 118.021 119.950 -0.002 0.000 3.019 146 F HA -0.210 4.318 4.527 0.001 0.000 0.259 146 F C 1.007 176.798 175.800 -0.015 0.000 0.976 146 F CA 1.274 59.256 58.000 -0.029 0.000 0.876 146 F CB -1.748 37.237 39.000 -0.025 0.000 0.784 146 F HN 0.613 nan 8.300 nan 0.000 0.786 147 E N 0.816 121.080 120.200 0.107 0.000 1.814 147 E HA 0.335 4.686 4.350 0.000 0.000 0.264 147 E C 0.736 177.384 176.600 0.080 0.000 1.179 147 E CA -0.329 56.101 56.400 0.051 0.000 0.972 147 E CB 0.134 29.789 29.700 -0.075 0.000 1.077 147 E HN 0.387 nan 8.360 nan 0.000 0.417 148 L N 2.463 123.742 121.223 0.092 0.000 2.131 148 L HA -0.008 4.332 4.340 0.000 0.000 0.206 148 L C 1.018 177.909 176.870 0.034 0.000 1.087 148 L CA 0.960 55.875 54.840 0.124 0.000 0.767 148 L CB -0.549 41.560 42.059 0.084 0.000 0.917 148 L HN 0.383 nan 8.230 nan 0.000 0.441 149 T N 1.684 116.228 114.554 -0.017 0.000 2.765 149 T HA 0.345 4.696 4.350 0.000 0.000 0.284 149 T C -0.044 174.579 174.700 -0.127 0.000 0.946 149 T CA 0.470 62.532 62.100 -0.062 0.000 1.185 149 T CB -0.012 68.829 68.868 -0.045 0.000 0.887 149 T HN -0.032 nan 8.240 nan 0.000 0.532 150 I N 2.874 123.345 120.570 -0.165 0.000 2.548 150 I HA 0.258 4.428 4.170 0.000 0.000 0.287 150 I C -0.838 175.127 176.117 -0.253 0.000 1.103 150 I CA -0.917 60.251 61.300 -0.221 0.000 1.049 150 I CB 2.151 39.981 38.000 -0.284 0.000 1.232 150 I HN 0.490 nan 8.210 nan 0.000 0.429 151 D N 4.546 124.865 120.400 -0.135 0.000 2.383 151 D HA 0.425 5.066 4.640 0.000 0.000 0.248 151 D C -0.576 175.728 176.300 0.006 0.000 1.170 151 D CA 0.070 54.036 54.000 -0.057 0.000 0.977 151 D CB 0.598 41.436 40.800 0.062 0.000 1.120 151 D HN 0.295 nan 8.370 nan 0.000 0.481 152 H N -0.879 118.274 119.070 0.138 0.000 2.821 152 H HA 0.324 4.880 4.556 0.001 0.000 0.373 152 H C -1.992 173.454 175.328 0.198 0.000 1.165 152 H CA -2.115 54.059 56.048 0.209 0.000 1.154 152 H CB 2.011 31.962 29.762 0.315 0.000 1.765 152 H HN 0.152 nan 8.280 nan 0.000 0.549 153 P HA 0.084 nan 4.420 nan 0.000 0.255 153 P C -0.063 177.162 177.300 -0.125 0.000 1.427 153 P CA 0.455 63.535 63.100 -0.033 0.000 0.863 153 P CB 0.239 31.852 31.700 -0.145 0.000 1.444 154 H N -1.260 117.868 119.070 0.097 0.000 2.393 154 H HA 0.033 4.590 4.556 0.001 0.000 0.307 154 H C 1.949 177.408 175.328 0.218 0.000 1.038 154 H CA 1.570 57.674 56.048 0.094 0.000 1.351 154 H CB -1.177 28.583 29.762 -0.003 0.000 1.464 154 H HN -0.046 nan 8.280 nan 0.000 0.575 155 T N 0.988 115.777 114.554 0.392 0.000 2.685 155 T HA -0.239 4.112 4.350 0.000 0.000 0.268 155 T C 1.570 176.386 174.700 0.193 0.000 1.034 155 T CA 1.925 64.182 62.100 0.262 0.000 1.149 155 T CB -0.446 68.552 68.868 0.216 0.000 0.860 155 T HN 0.541 nan 8.240 nan 0.000 0.449 156 H N 0.052 119.209 119.070 0.145 0.000 2.357 156 H HA 0.048 4.604 4.556 0.000 0.000 0.301 156 H C 2.620 178.024 175.328 0.126 0.000 1.082 156 H CA 1.154 57.276 56.048 0.125 0.000 1.342 156 H CB -0.450 29.384 29.762 0.119 0.000 1.389 156 H HN 0.157 nan 8.280 nan 0.000 0.511 157 V N 1.238 121.311 119.914 0.264 0.000 2.324 157 V HA -0.270 3.850 4.120 0.000 0.000 0.250 157 V C 2.640 178.835 176.094 0.168 0.000 1.060 157 V CA 1.609 64.026 62.300 0.194 0.000 1.042 157 V CB -0.447 31.476 31.823 0.166 0.000 0.650 157 V HN 0.176 nan 8.190 nan 0.000 0.450 158 V N 0.849 120.874 119.914 0.185 0.000 2.214 158 V HA -0.343 3.777 4.120 0.000 0.000 0.244 158 V C 2.325 178.460 176.094 0.069 0.000 1.045 158 V CA 2.667 65.043 62.300 0.127 0.000 0.993 158 V CB -1.302 30.596 31.823 0.123 0.000 0.633 158 V HN 0.628 nan 8.190 nan 0.000 0.449 159 K N 0.913 121.346 120.400 0.056 0.000 2.044 159 K HA -0.235 4.086 4.320 0.000 0.000 0.210 159 K C 2.312 178.930 176.600 0.031 0.000 1.049 159 K CA 1.765 58.066 56.287 0.024 0.000 0.927 159 K CB -1.502 30.998 32.500 -0.001 0.000 0.713 159 K HN 0.541 nan 8.250 nan 0.000 0.443 160 C N 2.132 121.476 119.300 0.073 0.000 2.403 160 C HA -0.137 4.323 4.460 0.000 0.000 0.277 160 C C 2.614 177.611 174.990 0.011 0.000 1.248 160 C CA 1.773 60.846 59.018 0.092 0.000 1.762 160 C CB -1.410 26.438 27.740 0.180 0.000 2.014 160 C HN 0.706 nan 8.230 nan 0.000 0.486 161 T N -2.108 112.439 114.554 -0.012 0.000 3.100 161 T HA 0.040 4.391 4.350 0.000 0.000 0.253 161 T C 1.649 176.294 174.700 -0.093 0.000 1.118 161 T CA 0.702 62.748 62.100 -0.090 0.000 1.058 161 T CB -0.231 68.585 68.868 -0.086 0.000 0.953 161 T HN 0.712 nan 8.240 nan 0.000 0.515 162 Q N 0.309 120.080 119.800 -0.049 0.000 2.324 162 Q HA 0.307 4.648 4.340 0.000 0.000 0.207 162 Q C 2.138 178.111 176.000 -0.044 0.000 0.928 162 Q CA 0.355 56.130 55.803 -0.047 0.000 0.890 162 Q CB -0.050 28.671 28.738 -0.028 0.000 1.001 162 Q HN 0.469 nan 8.270 nan 0.000 0.517 163 L N 0.821 122.023 121.223 -0.035 0.000 2.201 163 L HA -0.104 4.236 4.340 0.000 0.000 0.212 163 L C 2.163 179.005 176.870 -0.048 0.000 1.105 163 L CA 0.789 55.607 54.840 -0.037 0.000 0.775 163 L CB -0.222 41.822 42.059 -0.024 0.000 0.913 163 L HN 0.114 nan 8.230 nan 0.000 0.440 164 V N -4.695 115.182 119.914 -0.060 0.000 3.660 164 V HA 0.246 4.366 4.120 0.000 0.000 0.276 164 V C 1.218 177.269 176.094 -0.072 0.000 1.317 164 V CA -0.302 61.952 62.300 -0.077 0.000 1.097 164 V CB -0.109 31.626 31.823 -0.146 0.000 0.863 164 V HN 0.473 nan 8.190 nan 0.000 0.438 165 R N -0.392 120.063 120.500 -0.075 0.000 3.762 165 R HA -0.119 4.222 4.340 0.000 0.000 0.328 165 R C 0.658 176.888 176.300 -0.115 0.000 1.164 165 R CA 0.498 56.561 56.100 -0.061 0.000 0.861 165 R CB -1.931 28.364 30.300 -0.009 0.000 1.408 165 R HN 0.925 nan 8.270 nan 0.000 0.502 166 A N 1.074 123.759 122.820 -0.226 0.000 2.492 166 A HA 0.347 4.667 4.320 0.000 0.000 0.236 166 A C 1.049 178.386 177.584 -0.412 0.000 1.078 166 A CA 0.495 52.256 52.037 -0.459 0.000 0.773 166 A CB 0.311 19.032 19.000 -0.465 0.000 1.023 166 A HN 0.502 nan 8.150 nan 0.000 0.504 167 S N 0.712 116.025 115.700 -0.645 0.000 2.641 167 S HA 0.232 4.702 4.470 0.000 0.000 0.261 167 S C 1.154 175.600 174.600 -0.256 0.000 1.257 167 S CA 0.123 58.090 58.200 -0.388 0.000 0.983 167 S CB 0.760 63.703 63.200 -0.428 0.000 0.990 167 S HN 0.834 nan 8.310 nan 0.000 0.572 168 K N 0.252 120.558 120.400 -0.156 0.000 2.099 168 K HA -0.102 4.218 4.320 0.000 0.000 0.203 168 K C 1.445 177.986 176.600 -0.099 0.000 1.047 168 K CA 1.237 57.461 56.287 -0.105 0.000 0.963 168 K CB -0.836 31.621 32.500 -0.072 0.000 0.759 168 K HN 0.702 nan 8.250 nan 0.000 0.451 169 D N 1.309 121.643 120.400 -0.110 0.000 2.133 169 D HA -0.187 4.453 4.640 0.000 0.000 0.195 169 D C 2.029 178.258 176.300 -0.119 0.000 0.997 169 D CA 0.941 54.870 54.000 -0.119 0.000 0.840 169 D CB 0.042 40.766 40.800 -0.127 0.000 0.947 169 D HN 0.204 nan 8.370 nan 0.000 0.452 170 L N 0.855 121.985 121.223 -0.155 0.000 2.056 170 L HA 0.003 4.343 4.340 0.000 0.000 0.207 170 L C 2.291 179.117 176.870 -0.074 0.000 1.078 170 L CA 2.095 56.848 54.840 -0.144 0.000 0.749 170 L CB -1.082 40.810 42.059 -0.278 0.000 0.901 170 L HN -0.001 nan 8.230 nan 0.000 0.433 171 A N -0.859 121.903 122.820 -0.097 0.000 1.892 171 A HA -0.345 3.975 4.320 0.000 0.000 0.218 171 A C 2.252 179.890 177.584 0.090 0.000 1.188 171 A CA 2.159 54.185 52.037 -0.018 0.000 0.631 171 A CB -0.788 18.187 19.000 -0.042 0.000 0.822 171 A HN 0.611 nan 8.150 nan 0.000 0.447 172 Q N -0.795 119.059 119.800 0.090 0.000 2.077 172 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 172 Q C 2.201 178.398 176.000 0.329 0.000 0.989 172 Q CA 2.596 58.528 55.803 0.214 0.000 0.853 172 Q CB -0.546 28.298 28.738 0.176 0.000 0.907 172 Q HN 0.766 nan 8.270 nan 0.000 0.418 173 T N -0.335 114.363 114.554 0.239 0.000 2.849 173 T HA -0.163 4.187 4.350 0.000 0.000 0.270 173 T C 1.850 176.680 174.700 0.216 0.000 1.066 173 T CA 1.267 63.512 62.100 0.242 0.000 1.130 173 T CB -0.272 68.648 68.868 0.087 0.000 0.864 173 T HN 0.260 nan 8.240 nan 0.000 0.481 174 S N 0.901 116.711 115.700 0.182 0.000 2.329 174 S HA -0.064 4.406 4.470 0.000 0.000 0.215 174 S C 1.712 176.424 174.600 0.187 0.000 1.031 174 S CA 0.677 58.975 58.200 0.164 0.000 0.985 174 S CB -0.899 62.383 63.200 0.136 0.000 0.917 174 S HN 0.472 nan 8.310 nan 0.000 0.441 175 Y N 1.520 121.892 120.300 0.121 0.000 2.053 175 Y HA -0.243 4.307 4.550 0.000 0.000 0.277 175 Y C 2.180 178.138 175.900 0.096 0.000 1.159 175 Y CA 1.573 59.749 58.100 0.126 0.000 1.125 175 Y CB -0.759 37.791 38.460 0.149 0.000 0.969 175 Y HN 0.212 nan 8.280 nan 0.000 0.492 176 F N -0.710 119.309 119.950 0.116 0.000 2.147 176 F HA -0.373 4.154 4.527 0.001 0.000 0.301 176 F C 2.254 177.951 175.800 -0.173 0.000 1.084 176 F CA 1.816 59.740 58.000 -0.126 0.000 1.268 176 F CB -0.280 38.455 39.000 -0.442 0.000 1.009 176 F HN 0.150 nan 8.300 nan 0.000 0.486 177 M N -0.102 119.566 119.600 0.112 0.000 2.296 177 M HA -0.027 4.453 4.480 0.000 0.000 0.265 177 M C 2.233 178.570 176.300 0.062 0.000 1.064 177 M CA 1.384 56.728 55.300 0.072 0.000 1.109 177 M CB -1.073 31.558 32.600 0.052 0.000 1.396 177 M HN 0.164 nan 8.290 nan 0.000 0.430 178 A N -1.402 121.342 122.820 -0.128 0.000 1.902 178 A HA -0.150 4.171 4.320 0.000 0.000 0.217 178 A C 2.161 179.600 177.584 -0.242 0.000 1.181 178 A CA 2.178 54.054 52.037 -0.268 0.000 0.623 178 A CB -1.226 17.317 19.000 -0.763 0.000 0.818 178 A HN 0.466 nan 8.150 nan 0.000 0.443 179 T N 0.522 114.849 114.554 -0.378 0.000 3.025 179 T HA -0.078 4.272 4.350 0.000 0.000 0.270 179 T C 1.488 175.909 174.700 -0.466 0.000 1.126 179 T CA 1.328 63.005 62.100 -0.705 0.000 1.105 179 T CB -0.331 68.063 68.868 -0.790 0.000 0.884 179 T HN 0.544 nan 8.240 nan 0.000 0.522 180 N N 0.292 118.952 118.700 -0.068 0.000 2.454 180 N HA 0.019 4.759 4.740 0.000 0.000 0.177 180 N C 2.122 177.769 175.510 0.229 0.000 1.049 180 N CA 0.763 53.923 53.050 0.184 0.000 0.887 180 N CB -0.026 38.678 38.487 0.362 0.000 1.095 180 N HN 0.419 nan 8.380 nan 0.000 0.446 181 S N 0.874 116.738 115.700 0.273 0.000 2.402 181 S HA -0.022 4.448 4.470 0.000 0.000 0.229 181 S C 1.767 176.354 174.600 -0.020 0.000 1.021 181 S CA 0.536 58.696 58.200 -0.067 0.000 0.974 181 S CB 0.011 63.286 63.200 0.124 0.000 0.800 181 S HN 0.047 nan 8.310 nan 0.000 0.484 182 L N 1.457 122.689 121.223 0.015 0.000 2.194 182 L HA 0.254 4.594 4.340 0.000 0.000 0.197 182 L C 2.393 179.341 176.870 0.131 0.000 1.106 182 L CA 1.948 56.815 54.840 0.045 0.000 0.785 182 L CB -1.799 40.261 42.059 0.001 0.000 0.960 182 L HN 0.473 nan 8.230 nan 0.000 0.465 183 H N -0.750 118.287 119.070 -0.055 0.000 2.267 183 H HA -0.155 4.402 4.556 0.000 0.000 0.297 183 H C 2.166 177.538 175.328 0.072 0.000 1.080 183 H CA 1.297 57.342 56.048 -0.005 0.000 1.278 183 H CB 0.191 29.937 29.762 -0.027 0.000 1.365 183 H HN 0.214 nan 8.280 nan 0.000 0.489 184 L N 0.509 121.841 121.223 0.181 0.000 1.982 184 L HA -0.047 4.294 4.340 0.000 0.000 0.206 184 L C 1.883 178.751 176.870 -0.003 0.000 1.078 184 L CA 1.232 56.130 54.840 0.096 0.000 0.749 184 L CB -0.734 41.399 42.059 0.124 0.000 0.894 184 L HN 0.362 nan 8.230 nan 0.000 0.436 185 T N -2.476 111.993 114.554 -0.142 0.000 2.770 185 T HA 0.097 4.447 4.350 0.000 0.000 0.281 185 T C 0.688 175.271 174.700 -0.195 0.000 0.981 185 T CA 0.140 62.004 62.100 -0.393 0.000 0.955 185 T CB 1.319 69.544 68.868 -1.071 0.000 1.060 185 T HN 0.319 nan 8.240 nan 0.000 0.531 186 T N -0.686 113.690 114.554 -0.297 0.000 3.308 186 T HA 0.297 4.647 4.350 0.000 0.000 0.270 186 T C 0.553 175.304 174.700 0.085 0.000 0.992 186 T CA -0.641 61.422 62.100 -0.061 0.000 0.931 186 T CB -0.886 67.889 68.868 -0.153 0.000 1.142 186 T HN 0.429 nan 8.240 nan 0.000 0.525 187 F N 1.635 121.636 119.950 0.085 0.000 2.408 187 F HA 0.063 4.591 4.527 0.000 0.000 0.300 187 F C 2.609 178.545 175.800 0.227 0.000 1.090 187 F CA 0.392 58.479 58.000 0.146 0.000 1.427 187 F CB -0.759 38.227 39.000 -0.025 0.000 1.070 187 F HN 0.479 nan 8.300 nan 0.000 0.549 188 S N 0.034 115.972 115.700 0.397 0.000 2.399 188 S HA -0.126 4.344 4.470 0.000 0.000 0.231 188 S C 1.678 176.531 174.600 0.422 0.000 1.022 188 S CA 1.083 59.507 58.200 0.372 0.000 0.983 188 S CB -0.235 63.169 63.200 0.340 0.000 0.803 188 S HN 0.372 nan 8.310 nan 0.000 0.480 189 L N 0.177 121.633 121.223 0.387 0.000 2.640 189 L HA 0.410 4.750 4.340 0.000 0.000 0.230 189 L C 2.263 179.352 176.870 0.364 0.000 1.123 189 L CA 0.101 55.179 54.840 0.397 0.000 0.900 189 L CB 0.021 42.252 42.059 0.288 0.000 1.146 189 L HN 0.233 nan 8.230 nan 0.000 0.484 190 Q N -1.419 118.559 119.800 0.296 0.000 2.422 190 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 190 Q C -0.397 175.372 176.000 -0.384 0.000 0.864 190 Q CA 0.289 56.091 55.803 -0.003 0.000 0.968 190 Q CB 0.885 29.656 28.738 0.056 0.000 1.130 190 Q HN 0.336 nan 8.270 nan 0.000 0.556 191 Y N -0.823 119.556 120.300 0.131 0.000 2.698 191 Y HA 0.357 4.908 4.550 0.000 0.000 0.332 191 Y C 0.160 175.999 175.900 -0.102 0.000 1.119 191 Y CA -1.179 56.878 58.100 -0.071 0.000 1.109 191 Y CB 1.259 39.650 38.460 -0.115 0.000 1.308 191 Y HN -0.215 nan 8.280 nan 0.000 0.499 192 T N -2.126 112.399 114.554 -0.049 0.000 2.902 192 T HA 0.326 4.676 4.350 0.000 0.000 0.283 192 T C -2.367 172.345 174.700 0.020 0.000 1.009 192 T CA -2.289 59.778 62.100 -0.056 0.000 1.051 192 T CB 1.705 70.465 68.868 -0.179 0.000 0.999 192 T HN 0.236 nan 8.240 nan 0.000 0.474 193 P HA -0.086 nan 4.420 nan 0.000 0.216 193 P C -1.309 175.890 177.300 -0.168 0.000 1.157 193 P CA 1.518 64.616 63.100 -0.005 0.000 0.880 193 P CB -1.022 30.701 31.700 0.038 0.000 0.791 194 P HA -0.004 nan 4.420 nan 0.000 0.237 194 P C 0.846 178.057 177.300 -0.148 0.000 1.178 194 P CA 1.059 63.945 63.100 -0.356 0.000 0.766 194 P CB -0.123 31.428 31.700 -0.248 0.000 0.876 195 V N -1.507 118.340 119.914 -0.110 0.000 3.605 195 V HA 0.035 4.155 4.120 0.000 0.000 0.284 195 V C 2.207 178.194 176.094 -0.178 0.000 1.386 195 V CA 0.420 62.653 62.300 -0.112 0.000 1.053 195 V CB 0.517 32.297 31.823 -0.071 0.000 0.857 195 V HN -0.098 nan 8.190 nan 0.000 0.436 196 V N 0.466 120.301 119.914 -0.131 0.000 2.685 196 V HA 0.099 4.219 4.120 0.000 0.000 0.244 196 V C 2.672 178.707 176.094 -0.098 0.000 1.054 196 V CA 1.474 63.673 62.300 -0.168 0.000 1.076 196 V CB -0.480 31.315 31.823 -0.047 0.000 0.725 196 V HN 0.465 nan 8.190 nan 0.000 0.467 197 A N -0.480 122.304 122.820 -0.060 0.000 2.024 197 A HA -0.246 4.074 4.320 0.000 0.000 0.220 197 A C 2.113 179.738 177.584 0.068 0.000 1.164 197 A CA 2.128 54.161 52.037 -0.007 0.000 0.643 197 A CB -1.038 17.968 19.000 0.010 0.000 0.806 197 A HN 0.628 nan 8.150 nan 0.000 0.451 198 C N -1.184 118.141 119.300 0.040 0.000 2.522 198 C HA 0.135 4.595 4.460 0.000 0.000 0.271 198 C C 2.352 177.388 174.990 0.076 0.000 1.425 198 C CA 0.551 59.626 59.018 0.095 0.000 1.751 198 C CB -1.290 26.447 27.740 -0.004 0.000 1.775 198 C HN 0.471 nan 8.230 nan 0.000 0.557 199 V N -0.508 119.418 119.914 0.019 0.000 2.685 199 V HA -0.093 4.027 4.120 0.000 0.000 0.244 199 V C 2.124 178.348 176.094 0.216 0.000 1.054 199 V CA 1.504 63.845 62.300 0.067 0.000 1.076 199 V CB -0.718 31.042 31.823 -0.106 0.000 0.725 199 V HN 0.598 nan 8.190 nan 0.000 0.467 200 C N 0.189 119.620 119.300 0.218 0.000 2.522 200 C HA 0.160 4.620 4.460 0.000 0.000 0.271 200 C C 2.326 177.406 174.990 0.149 0.000 1.425 200 C CA 0.084 59.209 59.018 0.177 0.000 1.751 200 C CB -1.088 26.744 27.740 0.154 0.000 1.775 200 C HN 0.444 nan 8.230 nan 0.000 0.557 201 I N -0.402 120.291 120.570 0.205 0.000 3.445 201 I HA 0.030 4.200 4.170 0.000 0.000 0.288 201 I C 1.970 178.305 176.117 0.363 0.000 1.198 201 I CA 1.147 62.598 61.300 0.253 0.000 1.417 201 I CB -0.966 37.216 38.000 0.304 0.000 1.205 201 I HN 0.277 nan 8.210 nan 0.000 0.448 202 H N 0.787 120.020 119.070 0.272 0.000 2.547 202 H HA 0.148 4.704 4.556 0.000 0.000 0.266 202 H C 1.622 177.045 175.328 0.158 0.000 0.988 202 H CA 0.655 56.869 56.048 0.276 0.000 1.147 202 H CB 0.278 30.152 29.762 0.187 0.000 1.365 202 H HN 0.171 nan 8.280 nan 0.000 0.589 203 L N -1.409 119.900 121.223 0.143 0.000 2.388 203 L HA 0.271 4.611 4.340 0.000 0.000 0.209 203 L C 2.221 179.152 176.870 0.102 0.000 1.061 203 L CA 0.896 55.757 54.840 0.034 0.000 0.834 203 L CB -0.133 41.885 42.059 -0.069 0.000 1.029 203 L HN 0.225 nan 8.230 nan 0.000 0.473 204 A N -1.492 121.432 122.820 0.174 0.000 1.930 204 A HA -0.175 4.145 4.320 0.000 0.000 0.215 204 A C 2.310 180.025 177.584 0.218 0.000 1.176 204 A CA 1.210 53.405 52.037 0.263 0.000 0.632 204 A CB -1.320 17.804 19.000 0.206 0.000 0.819 204 A HN 0.542 nan 8.150 nan 0.000 0.445 205 C N 0.113 119.516 119.300 0.170 0.000 2.396 205 C HA -0.146 4.315 4.460 0.000 0.000 0.277 205 C C 2.745 177.857 174.990 0.203 0.000 1.231 205 C CA 1.633 60.754 59.018 0.171 0.000 1.775 205 C CB -0.726 27.154 27.740 0.234 0.000 2.036 205 C HN 0.549 nan 8.230 nan 0.000 0.484 206 K N -1.281 119.208 120.400 0.148 0.000 2.067 206 K HA -0.096 4.225 4.320 0.000 0.000 0.203 206 K C 1.896 178.614 176.600 0.196 0.000 1.048 206 K CA 0.884 57.242 56.287 0.119 0.000 0.954 206 K CB -0.967 31.538 32.500 0.008 0.000 0.737 206 K HN 0.587 nan 8.250 nan 0.000 0.444 207 W N 3.326 124.625 121.300 -0.001 0.000 2.290 207 W HA -0.240 4.420 4.660 0.000 0.000 0.311 207 W C 2.041 178.560 176.519 -0.000 0.000 1.238 207 W CA 2.502 59.834 57.345 -0.022 0.000 1.255 207 W CB -0.682 28.764 29.460 -0.023 0.000 1.145 207 W HN 0.225 nan 8.180 nan 0.000 0.506 208 S N -1.050 114.804 115.700 0.257 0.000 2.528 208 S HA -0.022 4.448 4.470 0.000 0.000 0.219 208 S C 0.398 175.127 174.600 0.216 0.000 0.985 208 S CA 0.622 58.919 58.200 0.162 0.000 0.914 208 S CB -0.697 62.587 63.200 0.141 0.000 0.776 208 S HN 0.219 nan 8.310 nan 0.000 0.526 209 N N 0.381 119.211 118.700 0.217 0.000 2.765 209 N HA -0.106 4.634 4.740 0.000 0.000 0.254 209 N C -0.872 174.744 175.510 0.177 0.000 1.094 209 N CA 0.844 53.985 53.050 0.152 0.000 0.680 209 N CB -2.167 36.363 38.487 0.072 0.000 0.902 209 N HN 0.733 nan 8.380 nan 0.000 0.557 210 W N -0.141 121.178 121.300 0.032 0.000 2.958 210 W HA 0.658 5.319 4.660 0.001 0.000 0.339 210 W C -0.426 176.121 176.519 0.046 0.000 1.174 210 W CA -0.296 57.060 57.345 0.020 0.000 1.064 210 W CB 2.103 31.561 29.460 -0.003 0.000 1.471 210 W HN 0.174 nan 8.180 nan 0.000 0.599 211 E N 2.154 122.503 120.200 0.248 0.000 2.539 211 E HA 0.213 4.563 4.350 0.000 0.000 0.332 211 E C -0.760 175.978 176.600 0.230 0.000 0.910 211 E CA -0.504 56.023 56.400 0.212 0.000 0.785 211 E CB 0.573 30.317 29.700 0.074 0.000 1.406 211 E HN 0.363 nan 8.360 nan 0.000 0.391 212 I N 3.053 123.742 120.570 0.198 0.000 2.322 212 I HA 0.354 4.524 4.170 0.000 0.000 0.292 212 I C -2.066 174.088 176.117 0.062 0.000 1.060 212 I CA -2.129 59.206 61.300 0.058 0.000 1.309 212 I CB 0.394 38.181 38.000 -0.354 0.000 1.415 212 I HN 0.317 nan 8.210 nan 0.000 0.492 213 P HA 0.102 nan 4.420 nan 0.000 0.264 213 P C -0.015 177.305 177.300 0.035 0.000 1.193 213 P CA 0.119 63.245 63.100 0.042 0.000 0.763 213 P CB 0.864 32.581 31.700 0.028 0.000 0.810 214 V N 1.111 121.038 119.914 0.023 0.000 3.344 214 V HA 0.406 4.527 4.120 0.000 0.000 0.301 214 V C 0.212 176.317 176.094 0.019 0.000 1.286 214 V CA -0.959 61.362 62.300 0.035 0.000 1.028 214 V CB 0.300 32.127 31.823 0.008 0.000 1.223 214 V HN 0.461 nan 8.190 nan 0.000 0.478 215 S N 0.681 116.416 115.700 0.058 0.000 2.571 215 S HA 0.012 4.482 4.470 0.000 0.000 0.298 215 S C 0.771 175.383 174.600 0.020 0.000 1.280 215 S CA 0.382 58.643 58.200 0.103 0.000 1.052 215 S CB -0.007 63.291 63.200 0.162 0.000 0.799 215 S HN 0.892 nan 8.310 nan 0.000 0.501 216 T N -0.434 114.142 114.554 0.037 0.000 3.206 216 T HA 0.098 4.448 4.350 0.000 0.000 0.253 216 T C 0.681 175.389 174.700 0.014 0.000 1.042 216 T CA 0.019 62.127 62.100 0.013 0.000 0.931 216 T CB -0.274 68.602 68.868 0.013 0.000 1.029 216 T HN 0.791 nan 8.240 nan 0.000 0.564 217 D N 0.852 121.264 120.400 0.019 0.000 2.380 217 D HA 0.227 4.867 4.640 0.000 0.000 0.212 217 D C 1.663 177.950 176.300 -0.022 0.000 1.021 217 D CA 0.802 54.807 54.000 0.007 0.000 0.884 217 D CB -0.399 40.415 40.800 0.022 0.000 1.001 217 D HN 0.429 nan 8.370 nan 0.000 0.506 218 G N -0.081 108.689 108.800 -0.049 0.000 2.227 218 G HA2 -0.183 3.778 3.960 0.000 0.000 0.168 218 G HA3 -0.183 3.778 3.960 0.000 0.000 0.168 218 G C 0.160 175.001 174.900 -0.099 0.000 1.006 218 G CA -0.247 44.814 45.100 -0.065 0.000 0.684 218 G HN 0.340 nan 8.290 nan 0.000 0.489 219 K N 0.005 120.323 120.400 -0.138 0.000 2.109 219 K HA 0.600 4.921 4.320 0.000 0.000 0.243 219 K C -0.096 176.323 176.600 -0.301 0.000 1.006 219 K CA -0.790 55.381 56.287 -0.194 0.000 0.917 219 K CB 0.765 33.089 32.500 -0.292 0.000 1.081 219 K HN 0.253 nan 8.250 nan 0.000 0.468 220 H N 0.044 118.871 119.070 -0.405 0.000 2.649 220 H HA 0.116 4.672 4.556 0.000 0.000 0.337 220 H C 0.753 175.733 175.328 -0.580 0.000 1.282 220 H CA -0.378 55.268 56.048 -0.670 0.000 1.333 220 H CB 0.938 29.848 29.762 -1.420 0.000 1.787 220 H HN 0.818 nan 8.280 nan 0.000 0.632 221 W N 0.836 121.865 121.300 -0.451 0.000 2.770 221 W HA -0.026 4.634 4.660 0.000 0.000 0.256 221 W C 0.578 177.077 176.519 -0.034 0.000 1.291 221 W CA -0.096 57.182 57.345 -0.113 0.000 1.396 221 W CB -0.846 28.587 29.460 -0.045 0.000 1.114 221 W HN 0.581 nan 8.180 nan 0.000 0.637 222 W N 1.423 122.330 121.300 -0.654 0.000 3.180 222 W HA 0.321 4.981 4.660 0.000 0.000 0.254 222 W C 1.367 177.734 176.519 -0.254 0.000 1.318 222 W CA 0.235 57.222 57.345 -0.598 0.000 1.608 222 W CB -1.147 27.736 29.460 -0.961 0.000 1.124 222 W HN -0.107 nan 8.180 nan 0.000 0.694 223 E N -0.711 119.420 120.200 -0.116 0.000 2.389 223 E HA -0.039 4.311 4.350 0.000 0.000 0.199 223 E C 1.246 177.785 176.600 -0.102 0.000 0.978 223 E CA 0.315 56.657 56.400 -0.096 0.000 0.912 223 E CB -0.172 29.397 29.700 -0.218 0.000 0.907 223 E HN 0.394 nan 8.360 nan 0.000 0.494 224 Y N 0.506 120.830 120.300 0.039 0.000 2.153 224 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 224 Y C 2.489 178.446 175.900 0.095 0.000 1.119 224 Y CA 1.016 59.156 58.100 0.065 0.000 1.116 224 Y CB -0.043 38.462 38.460 0.076 0.000 1.004 224 Y HN -0.106 nan 8.280 nan 0.000 0.501 225 V N -1.253 118.845 119.914 0.308 0.000 2.568 225 V HA -0.184 3.936 4.120 0.000 0.000 0.253 225 V C -0.236 175.975 176.094 0.196 0.000 1.072 225 V CA 1.606 64.065 62.300 0.264 0.000 1.084 225 V CB -0.547 31.458 31.823 0.304 0.000 0.676 225 V HN 0.286 nan 8.190 nan 0.000 0.469 226 D N -1.528 118.955 120.400 0.140 0.000 2.861 226 D HA 0.649 5.289 4.640 0.000 0.000 0.216 226 D C 0.234 176.560 176.300 0.044 0.000 1.323 226 D CA 0.306 54.354 54.000 0.079 0.000 0.917 226 D CB 1.678 42.507 40.800 0.048 0.000 1.582 226 D HN 0.053 nan 8.370 nan 0.000 0.576 227 A N 2.327 125.163 122.820 0.026 0.000 2.251 227 A HA 0.112 4.432 4.320 0.000 0.000 0.209 227 A C 1.649 179.232 177.584 -0.002 0.000 1.187 227 A CA 1.213 53.247 52.037 -0.005 0.000 0.823 227 A CB -0.289 18.703 19.000 -0.013 0.000 0.846 227 A HN 0.566 nan 8.150 nan 0.000 0.486 228 T N -3.382 111.172 114.554 -0.000 0.000 3.034 228 T HA 0.152 4.502 4.350 0.000 0.000 0.248 228 T C 0.703 175.385 174.700 -0.031 0.000 1.040 228 T CA 0.435 62.527 62.100 -0.013 0.000 1.107 228 T CB -0.677 68.183 68.868 -0.014 0.000 0.932 228 T HN -0.034 nan 8.240 nan 0.000 0.474 229 V N 3.726 123.617 119.914 -0.038 0.000 2.872 229 V HA 0.203 4.323 4.120 0.000 0.000 0.302 229 V C 0.847 176.852 176.094 -0.148 0.000 1.166 229 V CA 0.679 62.919 62.300 -0.100 0.000 1.298 229 V CB 0.302 32.066 31.823 -0.098 0.000 0.894 229 V HN 0.776 nan 8.190 nan 0.000 0.509 230 T N 3.901 118.291 114.554 -0.273 0.000 2.910 230 T HA 0.521 4.872 4.350 0.000 0.000 0.287 230 T C 0.461 174.743 174.700 -0.697 0.000 1.050 230 T CA -0.735 61.149 62.100 -0.359 0.000 1.011 230 T CB 1.816 70.553 68.868 -0.219 0.000 1.195 230 T HN 0.303 nan 8.240 nan 0.000 0.540 231 L N 0.406 121.185 121.223 -0.740 0.000 2.168 231 L HA 0.270 4.610 4.340 0.000 0.000 0.203 231 L C 2.337 178.942 176.870 -0.442 0.000 1.078 231 L CA 1.625 55.934 54.840 -0.884 0.000 0.780 231 L CB -1.050 40.528 42.059 -0.802 0.000 0.939 231 L HN 0.763 nan 8.230 nan 0.000 0.451 232 E N -0.418 119.613 120.200 -0.281 0.000 2.070 232 E HA -0.300 4.050 4.350 0.000 0.000 0.197 232 E C 2.145 178.655 176.600 -0.150 0.000 1.004 232 E CA 1.980 58.283 56.400 -0.161 0.000 0.805 232 E CB -0.373 29.263 29.700 -0.107 0.000 0.744 232 E HN 0.425 nan 8.360 nan 0.000 0.451 233 L N 0.160 121.269 121.223 -0.189 0.000 2.109 233 L HA -0.134 4.206 4.340 0.000 0.000 0.207 233 L C 1.962 178.689 176.870 -0.239 0.000 1.086 233 L CA 0.834 55.569 54.840 -0.175 0.000 0.760 233 L CB -0.037 41.924 42.059 -0.163 0.000 0.910 233 L HN 0.122 nan 8.230 nan 0.000 0.437 234 L N -0.064 120.955 121.223 -0.339 0.000 2.017 234 L HA -0.237 4.104 4.340 0.000 0.000 0.208 234 L C 2.095 178.898 176.870 -0.112 0.000 1.073 234 L CA 1.859 56.498 54.840 -0.334 0.000 0.745 234 L CB -1.127 40.529 42.059 -0.671 0.000 0.894 234 L HN 0.339 nan 8.230 nan 0.000 0.432 235 D N -1.169 119.180 120.400 -0.084 0.000 2.144 235 D HA -0.196 4.444 4.640 0.000 0.000 0.200 235 D C 2.053 178.378 176.300 0.041 0.000 0.978 235 D CA 1.033 55.033 54.000 0.001 0.000 0.833 235 D CB -0.174 40.603 40.800 -0.039 0.000 0.961 235 D HN 0.460 nan 8.370 nan 0.000 0.470 236 E N 0.778 120.980 120.200 0.004 0.000 2.097 236 E HA -0.205 4.145 4.350 0.000 0.000 0.196 236 E C 1.811 178.446 176.600 0.059 0.000 1.000 236 E CA 1.002 57.432 56.400 0.049 0.000 0.804 236 E CB -0.120 29.580 29.700 -0.001 0.000 0.740 236 E HN 0.302 nan 8.360 nan 0.000 0.454 237 L N -0.174 121.023 121.223 -0.043 0.000 2.202 237 L HA -0.002 4.339 4.340 0.000 0.000 0.205 237 L C 2.685 179.622 176.870 0.111 0.000 1.083 237 L CA 1.052 55.829 54.840 -0.104 0.000 0.790 237 L CB -0.483 41.264 42.059 -0.519 0.000 0.942 237 L HN 0.112 nan 8.230 nan 0.000 0.452 238 T N -1.464 113.159 114.554 0.115 0.000 2.788 238 T HA -0.199 4.151 4.350 0.000 0.000 0.268 238 T C 1.887 176.727 174.700 0.233 0.000 1.044 238 T CA 1.355 63.566 62.100 0.185 0.000 1.139 238 T CB -0.193 68.731 68.868 0.093 0.000 0.867 238 T HN 0.308 nan 8.240 nan 0.000 0.454 239 H N 1.158 120.275 119.070 0.079 0.000 2.333 239 H HA 0.105 4.662 4.556 0.000 0.000 0.302 239 H C 2.292 177.696 175.328 0.127 0.000 1.075 239 H CA 1.836 57.926 56.048 0.070 0.000 1.348 239 H CB -0.258 29.525 29.762 0.036 0.000 1.393 239 H HN 0.421 nan 8.280 nan 0.000 0.509 240 E N -0.447 119.851 120.200 0.163 0.000 2.023 240 E HA -0.194 4.156 4.350 0.000 0.000 0.196 240 E C 2.244 179.005 176.600 0.269 0.000 1.003 240 E CA 1.132 57.615 56.400 0.139 0.000 0.809 240 E CB -0.385 29.452 29.700 0.229 0.000 0.755 240 E HN 0.446 nan 8.360 nan 0.000 0.449 241 F N 0.866 120.977 119.950 0.268 0.000 2.032 241 F HA -0.351 4.176 4.527 0.000 0.000 0.297 241 F C 2.259 178.132 175.800 0.123 0.000 1.125 241 F CA 1.279 59.433 58.000 0.256 0.000 1.202 241 F CB -0.141 39.051 39.000 0.320 0.000 0.958 241 F HN 0.076 nan 8.300 nan 0.000 0.491 242 L N -0.165 121.254 121.223 0.326 0.000 2.012 242 L HA -0.308 4.032 4.340 0.000 0.000 0.210 242 L C 2.618 179.575 176.870 0.145 0.000 1.073 242 L CA 1.414 56.345 54.840 0.152 0.000 0.748 242 L CB -0.711 41.413 42.059 0.109 0.000 0.891 242 L HN 0.329 nan 8.230 nan 0.000 0.431 243 Q N -0.200 119.677 119.800 0.129 0.000 2.084 243 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 243 Q C 2.182 178.206 176.000 0.039 0.000 0.978 243 Q CA 1.318 57.144 55.803 0.038 0.000 0.844 243 Q CB 0.007 28.682 28.738 -0.106 0.000 0.898 243 Q HN 0.515 nan 8.270 nan 0.000 0.426 244 I N 0.651 121.263 120.570 0.069 0.000 2.700 244 I HA -0.227 3.943 4.170 0.000 0.000 0.261 244 I C 1.823 177.975 176.117 0.058 0.000 1.219 244 I CA 0.973 62.296 61.300 0.038 0.000 1.463 244 I CB -0.482 37.521 38.000 0.005 0.000 1.092 244 I HN 0.193 nan 8.210 nan 0.000 0.452 245 L N -0.229 121.053 121.223 0.097 0.000 2.585 245 L HA 0.038 4.378 4.340 0.000 0.000 0.226 245 L C 1.892 178.773 176.870 0.019 0.000 1.113 245 L CA 0.256 55.141 54.840 0.074 0.000 0.876 245 L CB -0.107 42.019 42.059 0.111 0.000 1.072 245 L HN 0.003 nan 8.230 nan 0.000 0.468 246 E N 0.312 120.524 120.200 0.020 0.000 2.502 246 E HA -0.048 4.303 4.350 0.000 0.000 0.194 246 E C 1.004 177.589 176.600 -0.026 0.000 1.062 246 E CA 0.549 56.945 56.400 -0.006 0.000 0.867 246 E CB 0.231 29.942 29.700 0.018 0.000 0.888 246 E HN 0.211 nan 8.360 nan 0.000 0.510 247 K N -0.972 119.415 120.400 -0.022 0.000 2.506 247 K HA 0.194 4.515 4.320 0.000 0.000 0.204 247 K C -0.723 175.858 176.600 -0.032 0.000 1.045 247 K CA 0.090 56.360 56.287 -0.029 0.000 1.074 247 K CB 1.441 33.925 32.500 -0.027 0.000 0.842 247 K HN -0.158 nan 8.250 nan 0.000 0.514 248 T N 2.230 116.763 114.554 -0.036 0.000 3.209 248 T HA 0.139 4.489 4.350 0.000 0.000 0.366 248 T C -2.427 172.230 174.700 -0.073 0.000 1.293 248 T CA -1.109 60.969 62.100 -0.036 0.000 1.417 248 T CB 1.374 70.238 68.868 -0.007 0.000 1.013 248 T HN -0.065 nan 8.240 nan 0.000 0.572 249 P HA 0.114 nan 4.420 nan 0.000 0.249 249 P C 0.312 177.551 177.300 -0.102 0.000 1.241 249 P CA 0.272 63.292 63.100 -0.133 0.000 0.781 249 P CB 0.286 31.919 31.700 -0.112 0.000 1.088 250 N N -0.015 118.649 118.700 -0.060 0.000 2.413 250 N HA 0.001 4.741 4.740 0.000 0.000 0.193 250 N C 1.844 177.351 175.510 -0.005 0.000 1.043 250 N CA 0.364 53.397 53.050 -0.028 0.000 0.910 250 N CB -0.407 38.072 38.487 -0.013 0.000 1.111 250 N HN -0.180 nan 8.380 nan 0.000 0.452 251 R N 0.890 121.397 120.500 0.012 0.000 2.240 251 R HA 0.191 4.531 4.340 0.000 0.000 0.203 251 R C 1.713 178.050 176.300 0.062 0.000 1.011 251 R CA 0.262 56.395 56.100 0.055 0.000 1.007 251 R CB -0.815 29.530 30.300 0.074 0.000 0.911 251 R HN 0.268 nan 8.270 nan 0.000 0.468 252 L N 1.246 122.459 121.223 -0.017 0.000 1.961 252 L HA -0.139 4.202 4.340 0.000 0.000 0.210 252 L C 2.246 179.042 176.870 -0.124 0.000 1.072 252 L CA 2.073 56.860 54.840 -0.087 0.000 0.749 252 L CB -0.621 41.270 42.059 -0.281 0.000 0.889 252 L HN 0.059 nan 8.230 nan 0.000 0.432 253 K N -0.522 119.741 120.400 -0.229 0.000 2.089 253 K HA -0.284 4.036 4.320 0.000 0.000 0.210 253 K C 2.333 179.021 176.600 0.147 0.000 1.048 253 K CA 2.126 58.361 56.287 -0.086 0.000 0.926 253 K CB -0.181 32.268 32.500 -0.084 0.000 0.714 253 K HN 0.317 nan 8.250 nan 0.000 0.448 254 R N 0.092 120.670 120.500 0.130 0.000 2.152 254 R HA -0.062 4.278 4.340 0.000 0.000 0.232 254 R C 2.260 178.736 176.300 0.293 0.000 1.117 254 R CA 1.374 57.590 56.100 0.194 0.000 0.981 254 R CB -0.151 30.243 30.300 0.157 0.000 0.870 254 R HN 0.285 nan 8.270 nan 0.000 0.451 255 I N -1.462 119.300 120.570 0.320 0.000 2.333 255 I HA -0.213 3.957 4.170 0.000 0.000 0.246 255 I C 1.562 178.067 176.117 0.647 0.000 1.106 255 I CA 0.813 62.364 61.300 0.417 0.000 1.411 255 I CB -0.156 38.097 38.000 0.421 0.000 1.082 255 I HN 0.203 nan 8.210 nan 0.000 0.420 256 W N 1.423 122.900 121.300 0.295 0.000 2.388 256 W HA -0.100 4.561 4.660 0.000 0.000 0.294 256 W C 2.334 178.982 176.519 0.214 0.000 1.212 256 W CA 0.650 58.176 57.345 0.303 0.000 1.271 256 W CB -1.014 28.566 29.460 0.199 0.000 1.126 256 W HN 0.154 nan 8.180 nan 0.000 0.535 257 N N -1.268 117.675 118.700 0.406 0.000 2.409 257 N HA -0.137 4.604 4.740 0.000 0.000 0.179 257 N C 1.353 176.975 175.510 0.186 0.000 1.032 257 N CA 1.098 54.293 53.050 0.243 0.000 0.898 257 N CB -1.157 37.451 38.487 0.201 0.000 0.971 257 N HN 0.360 nan 8.380 nan 0.000 0.441 258 W N 2.027 123.344 121.300 0.029 0.000 2.465 258 W HA 0.018 4.679 4.660 0.000 0.000 0.268 258 W C 1.555 177.977 176.519 -0.161 0.000 1.242 258 W CA 0.629 57.924 57.345 -0.083 0.000 1.248 258 W CB 0.090 29.420 29.460 -0.215 0.000 1.118 258 W HN -0.142 nan 8.180 nan 0.000 0.587 259 R N 0.403 120.673 120.500 -0.383 0.000 2.507 259 R HA 0.246 4.587 4.340 0.000 0.000 0.298 259 R C 1.765 177.863 176.300 -0.335 0.000 0.999 259 R CA 0.550 56.254 56.100 -0.661 0.000 1.082 259 R CB -0.142 29.705 30.300 -0.755 0.000 1.246 259 R HN 0.152 nan 8.270 nan 0.000 0.553 260 A N -0.209 122.505 122.820 -0.177 0.000 2.019 260 A HA -0.154 4.166 4.320 0.000 0.000 0.219 260 A C 1.949 179.457 177.584 -0.126 0.000 1.164 260 A CA 1.107 53.089 52.037 -0.091 0.000 0.644 260 A CB -0.454 18.540 19.000 -0.011 0.000 0.805 260 A HN 0.495 nan 8.150 nan 0.000 0.449 261 C N -0.660 118.530 119.300 -0.184 0.000 2.673 261 C HA 0.160 4.620 4.460 0.000 0.000 0.264 261 C C 2.143 177.009 174.990 -0.207 0.000 1.304 261 C CA 0.850 59.768 59.018 -0.166 0.000 1.727 261 C CB -0.937 26.713 27.740 -0.150 0.000 1.932 261 C HN 0.790 nan 8.230 nan 0.000 0.563 262 E N 0.648 120.669 120.200 -0.298 0.000 2.434 262 E HA 0.408 4.758 4.350 0.000 0.000 0.207 262 E C 1.086 177.521 176.600 -0.275 0.000 0.929 262 E CA 0.529 56.741 56.400 -0.315 0.000 1.001 262 E CB -0.259 29.163 29.700 -0.464 0.000 1.016 262 E HN 0.379 nan 8.360 nan 0.000 0.502 263 A N 0.000 122.657 122.820 -0.271 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 51.905 52.037 -0.221 0.000 0.836 263 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486