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 3mbh_1_E DATA FIRST_RESID 2 DATA SEQUENCE YANKVKKIAA VHDLSGXGRV SLTVVIPILS SXGFQVCPLP TAVLSNHTQY DATA SEQUENCE PGFSFLDLTD EXPKIIAEWK KLEVQFDAIY TGYLGSPRQI QIVSDFIKDF DATA SEQUENCE RQPDSLIVAD PVLGDNGRLY TNFDXEXVKE XRHLITKADV ITPNLTELFY DATA SEQUENCE LLDEPYKADS TDEELKEYLR LLSDKGPQVV IITSVPVHDE PHKTSVYAYN DATA SEQUENCE RQGNRYWKVT CPYLPAHYPG TGDTFTSVIT GSLXQGDSLP XALDRATQFI DATA SEQUENCE LQGIRATFGY EYDNREGILL EKVLHNLDXP IQXASYELI 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 2 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 2 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 3 A N 2.751 125.566 122.820 -0.009 0.000 2.355 3 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 3 A C -0.330 177.249 177.584 -0.009 0.000 1.094 3 A CA -0.523 51.508 52.037 -0.010 0.000 0.764 3 A CB 1.266 20.260 19.000 -0.010 0.000 1.230 3 A HN 1.368 nan 8.150 nan 0.000 0.448 4 N N 2.261 120.955 118.700 -0.011 0.000 2.710 4 N HA 0.154 4.894 4.740 -0.000 0.000 0.244 4 N C -0.026 175.475 175.510 -0.016 0.000 1.321 4 N CA -0.324 52.720 53.050 -0.011 0.000 0.758 4 N CB 0.531 39.010 38.487 -0.014 0.000 1.284 4 N HN 0.838 nan 8.380 nan 0.000 0.530 5 K N -0.276 120.119 120.400 -0.010 0.000 2.706 5 K HA 0.249 4.569 4.320 -0.000 0.000 0.290 5 K C -0.229 176.360 176.600 -0.018 0.000 1.063 5 K CA -0.332 55.948 56.287 -0.012 0.000 0.967 5 K CB 0.205 32.702 32.500 -0.005 0.000 1.157 5 K HN -0.070 nan 8.250 nan 0.000 0.476 6 V N 1.758 121.666 119.914 -0.011 0.000 2.347 6 V HA 0.175 4.295 4.120 -0.000 0.000 0.280 6 V C -0.197 175.931 176.094 0.055 0.000 1.021 6 V CA -0.828 61.468 62.300 -0.006 0.000 0.847 6 V CB 0.919 32.732 31.823 -0.017 0.000 0.990 6 V HN 0.566 nan 8.190 nan 0.000 0.444 7 K N 4.265 124.743 120.400 0.129 0.000 2.355 7 K HA 0.330 4.650 4.320 -0.000 0.000 0.270 7 K C -0.280 176.459 176.600 0.232 0.000 1.003 7 K CA -0.168 56.242 56.287 0.205 0.000 0.957 7 K CB 0.778 33.469 32.500 0.319 0.000 0.939 7 K HN 0.555 nan 8.250 nan 0.000 0.482 8 K N 2.720 123.228 120.400 0.180 0.000 2.221 8 K HA 0.452 4.772 4.320 -0.000 0.000 0.258 8 K C -0.419 176.325 176.600 0.241 0.000 0.944 8 K CA -0.584 55.827 56.287 0.208 0.000 0.823 8 K CB 1.442 34.054 32.500 0.188 0.000 1.113 8 K HN 0.397 nan 8.250 nan 0.000 0.431 9 I N 1.985 122.663 120.570 0.180 0.000 2.389 9 I HA 0.256 4.425 4.170 -0.000 0.000 0.288 9 I C -0.176 175.902 176.117 -0.065 0.000 0.999 9 I CA -0.880 60.463 61.300 0.072 0.000 1.129 9 I CB 1.907 39.930 38.000 0.040 0.000 1.288 9 I HN 0.642 nan 8.210 nan 0.000 0.444 10 A N 5.388 127.991 122.820 -0.361 0.000 2.404 10 A HA 0.697 5.017 4.320 -0.000 0.000 0.273 10 A C 0.226 177.745 177.584 -0.110 0.000 1.144 10 A CA -0.289 51.435 52.037 -0.522 0.000 0.806 10 A CB 0.211 18.661 19.000 -0.917 0.000 1.080 10 A HN 0.806 nan 8.150 nan 0.000 0.509 11 A N 3.164 125.962 122.820 -0.036 0.000 2.273 11 A HA 0.549 4.869 4.320 -0.000 0.000 0.320 11 A C -0.302 177.333 177.584 0.083 0.000 1.358 11 A CA -0.409 51.652 52.037 0.039 0.000 0.910 11 A CB 0.354 19.340 19.000 -0.023 0.000 1.159 11 A HN 0.980 nan 8.150 nan 0.000 0.526 12 V N 5.831 125.774 119.914 0.050 0.000 2.184 12 V HA 0.296 4.416 4.120 -0.000 0.000 0.262 12 V C -0.056 175.922 176.094 -0.194 0.000 1.209 12 V CA -0.025 62.230 62.300 -0.076 0.000 1.070 12 V CB -1.280 30.481 31.823 -0.103 0.000 1.244 12 V HN 0.878 nan 8.190 nan 0.000 0.477 13 H N 1.152 120.164 119.070 -0.097 0.000 2.946 13 H HA 0.374 4.930 4.556 -0.000 0.000 0.365 13 H C -0.767 174.551 175.328 -0.017 0.000 1.197 13 H CA -0.921 55.098 56.048 -0.048 0.000 1.131 13 H CB 2.535 32.227 29.762 -0.116 0.000 1.849 13 H HN 0.680 nan 8.280 nan 0.000 0.555 14 D N 0.355 120.852 120.400 0.161 0.000 2.358 14 D HA 0.260 4.900 4.640 -0.000 0.000 0.244 14 D C -0.373 175.921 176.300 -0.010 0.000 1.163 14 D CA -0.649 53.377 54.000 0.044 0.000 0.945 14 D CB 1.073 41.853 40.800 -0.034 0.000 1.152 14 D HN 0.105 nan 8.370 nan 0.000 0.451 15 L N 1.199 122.395 121.223 -0.045 0.000 2.276 15 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 15 L C -1.063 175.768 176.870 -0.065 0.000 1.024 15 L CA -0.091 54.720 54.840 -0.049 0.000 0.826 15 L CB 1.130 43.163 42.059 -0.043 0.000 1.211 15 L HN 0.452 nan 8.230 nan 0.000 0.422 16 S N 2.941 118.605 115.700 -0.060 0.000 2.472 16 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 16 S C 0.340 174.918 174.600 -0.037 0.000 1.099 16 S CA -0.345 57.820 58.200 -0.057 0.000 1.077 16 S CB 1.540 64.703 63.200 -0.062 0.000 1.031 16 S HN 0.896 nan 8.310 nan 0.000 0.487 20 R N 0.429 121.058 120.500 0.214 0.000 2.575 20 R HA 0.516 4.856 4.340 -0.000 0.000 0.281 20 R C 0.038 176.400 176.300 0.103 0.000 1.272 20 R CA -0.420 55.759 56.100 0.132 0.000 1.417 20 R CB 1.133 31.507 30.300 0.124 0.000 1.121 20 R HN 0.667 nan 8.270 nan 0.000 0.583 21 V N -1.524 118.435 119.914 0.075 0.000 3.158 21 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 21 V C 0.827 176.922 176.094 0.002 0.000 1.181 21 V CA -0.312 62.006 62.300 0.030 0.000 1.054 21 V CB 1.685 33.496 31.823 -0.020 0.000 1.085 21 V HN 0.806 nan 8.190 nan 0.000 0.446 22 S N 0.818 116.521 115.700 0.005 0.000 3.917 22 S HA -0.377 4.093 4.470 -0.000 0.000 0.601 22 S C 1.096 175.608 174.600 -0.147 0.000 2.206 22 S CA 1.633 59.820 58.200 -0.023 0.000 4.167 22 S CB -1.976 61.237 63.200 0.022 0.000 0.372 22 S HN 1.387 nan 8.310 nan 0.000 0.766 23 L N 2.378 123.532 121.223 -0.116 0.000 2.191 23 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 23 L C 2.974 179.797 176.870 -0.078 0.000 1.103 23 L CA 1.875 56.638 54.840 -0.129 0.000 0.769 23 L CB -1.187 40.834 42.059 -0.063 0.000 0.908 23 L HN 1.003 nan 8.230 nan 0.000 0.438 24 T N -4.821 109.707 114.554 -0.043 0.000 3.160 24 T HA 0.023 4.373 4.350 -0.000 0.000 0.257 24 T C 1.461 176.162 174.700 0.001 0.000 1.147 24 T CA 0.314 62.406 62.100 -0.013 0.000 1.064 24 T CB 0.198 69.068 68.868 0.003 0.000 0.949 24 T HN 0.094 nan 8.240 nan 0.000 0.526 25 V N -0.027 119.880 119.914 -0.012 0.000 2.908 25 V HA 0.088 4.208 4.120 -0.000 0.000 0.240 25 V C 2.599 178.691 176.094 -0.004 0.000 1.117 25 V CA 0.380 62.690 62.300 0.017 0.000 1.133 25 V CB 0.400 32.251 31.823 0.047 0.000 0.857 25 V HN 0.318 nan 8.190 nan 0.000 0.478 26 V N 0.503 120.371 119.914 -0.076 0.000 2.295 26 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 26 V C 2.193 178.271 176.094 -0.026 0.000 1.049 26 V CA 2.348 64.604 62.300 -0.074 0.000 1.024 26 V CB -0.459 31.174 31.823 -0.318 0.000 0.648 26 V HN 0.423 nan 8.190 nan 0.000 0.447 27 I N 0.353 120.899 120.570 -0.040 0.000 2.113 27 I HA -0.149 4.021 4.170 -0.000 0.000 0.238 27 I C -0.028 176.092 176.117 0.006 0.000 1.070 27 I CA 1.750 63.046 61.300 -0.007 0.000 1.332 27 I CB -1.517 36.479 38.000 -0.008 0.000 1.044 27 I HN 0.365 nan 8.210 nan 0.000 0.402 28 P HA -0.121 nan 4.420 nan 0.000 0.216 28 P C 1.900 179.191 177.300 -0.014 0.000 1.153 28 P CA 1.634 64.734 63.100 -0.000 0.000 0.848 28 P CB -0.032 31.675 31.700 0.012 0.000 0.787 29 I N -0.938 119.625 120.570 -0.012 0.000 2.113 29 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 29 I C 2.510 178.605 176.117 -0.035 0.000 1.070 29 I CA 1.423 62.688 61.300 -0.059 0.000 1.332 29 I CB -0.708 37.245 38.000 -0.078 0.000 1.044 29 I HN -0.166 nan 8.210 nan 0.000 0.402 30 L N -0.283 120.957 121.223 0.029 0.000 2.141 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 30 L C 2.642 179.600 176.870 0.147 0.000 1.094 30 L CA 0.897 55.815 54.840 0.130 0.000 0.763 30 L CB -0.443 41.696 42.059 0.133 0.000 0.908 30 L HN 0.187 nan 8.230 nan 0.000 0.437 31 S N -0.730 115.007 115.700 0.061 0.000 2.356 31 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 31 S C 1.272 175.852 174.600 -0.033 0.000 1.032 31 S CA 0.591 58.804 58.200 0.022 0.000 1.005 31 S CB -0.041 63.164 63.200 0.009 0.000 0.867 31 S HN 0.328 nan 8.310 nan 0.000 0.449 35 F N 1.092 121.027 119.950 -0.025 0.000 2.480 35 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 35 F C 0.415 176.216 175.800 0.001 0.000 1.091 35 F CA -1.131 56.864 58.000 -0.009 0.000 0.972 35 F CB 1.925 40.922 39.000 -0.006 0.000 1.150 35 F HN -0.027 nan 8.300 nan 0.000 0.467 36 Q N 2.269 122.180 119.800 0.185 0.000 2.295 36 Q HA 0.443 4.782 4.340 -0.000 0.000 0.259 36 Q C -1.390 174.691 176.000 0.135 0.000 0.976 36 Q CA -0.333 55.542 55.803 0.120 0.000 0.923 36 Q CB 0.997 29.786 28.738 0.085 0.000 1.185 36 Q HN 0.595 nan 8.270 nan 0.000 0.410 37 V N 4.791 124.765 119.914 0.100 0.000 2.370 37 V HA 0.246 4.365 4.120 -0.000 0.000 0.279 37 V C -0.410 175.726 176.094 0.070 0.000 1.029 37 V CA -0.787 61.561 62.300 0.080 0.000 0.870 37 V CB 1.222 33.079 31.823 0.057 0.000 0.984 37 V HN 0.881 nan 8.190 nan 0.000 0.451 38 C N 8.113 127.451 119.300 0.063 0.000 2.264 38 C HA 0.456 4.916 4.460 -0.000 0.000 0.322 38 C C -2.134 172.926 174.990 0.117 0.000 1.210 38 C CA -1.388 57.677 59.018 0.080 0.000 1.539 38 C CB 0.486 28.247 27.740 0.037 0.000 2.167 38 C HN 0.645 nan 8.230 nan 0.000 0.463 39 P HA 0.210 nan 4.420 nan 0.000 0.280 39 P C -0.745 176.682 177.300 0.213 0.000 1.244 39 P CA -0.305 62.875 63.100 0.134 0.000 0.784 39 P CB 1.072 32.814 31.700 0.069 0.000 0.913 40 L N 6.408 127.682 121.223 0.085 0.000 2.360 40 L HA 0.422 4.761 4.340 -0.000 0.000 0.265 40 L C -2.362 174.430 176.870 -0.131 0.000 1.066 40 L CA -2.679 52.071 54.840 -0.150 0.000 0.929 40 L CB 0.495 42.359 42.059 -0.325 0.000 1.306 40 L HN 0.192 nan 8.230 nan 0.000 0.434 41 P HA 0.170 nan 4.420 nan 0.000 0.276 41 P C 0.291 177.541 177.300 -0.083 0.000 1.230 41 P CA -0.132 62.927 63.100 -0.068 0.000 0.776 41 P CB 0.835 32.495 31.700 -0.067 0.000 0.888 42 T N -0.028 114.506 114.554 -0.034 0.000 3.051 42 T HA 0.458 4.808 4.350 -0.000 0.000 0.255 42 T C 0.605 175.293 174.700 -0.020 0.000 1.085 42 T CA 0.332 62.425 62.100 -0.013 0.000 1.109 42 T CB 0.069 68.972 68.868 0.059 0.000 0.921 42 T HN 0.669 nan 8.240 nan 0.000 0.488 43 A N -0.065 122.717 122.820 -0.064 0.000 2.583 43 A HA 0.610 4.930 4.320 -0.000 0.000 0.292 43 A C -1.728 175.742 177.584 -0.189 0.000 1.045 43 A CA -0.765 51.147 52.037 -0.209 0.000 0.672 43 A CB 1.150 20.024 19.000 -0.211 0.000 1.283 43 A HN 0.239 nan 8.150 nan 0.000 0.419 44 V N 1.526 121.285 119.914 -0.258 0.000 2.409 44 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 44 V C -0.907 175.099 176.094 -0.147 0.000 1.020 44 V CA -0.268 61.935 62.300 -0.161 0.000 0.848 44 V CB 1.032 32.781 31.823 -0.123 0.000 0.990 44 V HN 0.715 nan 8.190 nan 0.000 0.430 45 L N 3.310 124.491 121.223 -0.070 0.000 2.354 45 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 45 L C 1.276 178.152 176.870 0.009 0.000 1.008 45 L CA -0.081 54.774 54.840 0.024 0.000 0.819 45 L CB 2.214 44.293 42.059 0.033 0.000 1.339 45 L HN 0.657 nan 8.230 nan 0.000 0.420 46 S N 0.185 115.913 115.700 0.048 0.000 2.399 46 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 46 S C 0.434 174.999 174.600 -0.060 0.000 1.022 46 S CA 0.913 59.107 58.200 -0.009 0.000 0.983 46 S CB -0.727 62.470 63.200 -0.005 0.000 0.803 46 S HN 0.843 nan 8.310 nan 0.000 0.480 47 N N -0.173 118.501 118.700 -0.043 0.000 3.533 47 N HA 0.060 4.800 4.740 -0.000 0.000 0.229 47 N C -1.214 174.261 175.510 -0.058 0.000 1.418 47 N CA -0.632 52.352 53.050 -0.109 0.000 0.880 47 N CB 0.402 38.693 38.487 -0.326 0.000 1.415 47 N HN 0.381 nan 8.380 nan 0.000 0.491 48 H N -1.349 117.756 119.070 0.058 0.000 2.730 48 H HA 0.265 4.821 4.556 -0.000 0.000 0.376 48 H C 1.187 176.440 175.328 -0.124 0.000 1.299 48 H CA 0.715 56.694 56.048 -0.116 0.000 1.447 48 H CB 0.098 29.785 29.762 -0.125 0.000 1.493 48 H HN 0.714 nan 8.280 nan 0.000 0.619 49 T N -1.948 112.535 114.554 -0.117 0.000 3.169 49 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 49 T C 0.874 175.618 174.700 0.074 0.000 1.111 49 T CA 0.251 62.163 62.100 -0.313 0.000 1.010 49 T CB -0.257 68.180 68.868 -0.719 0.000 0.984 49 T HN 0.710 nan 8.240 nan 0.000 0.537 50 Q N -0.490 119.466 119.800 0.260 0.000 2.356 50 Q HA 0.219 4.558 4.340 -0.000 0.000 0.205 50 Q C -0.415 175.681 176.000 0.162 0.000 0.901 50 Q CA -0.194 55.697 55.803 0.148 0.000 0.938 50 Q CB 0.170 28.882 28.738 -0.044 0.000 1.081 50 Q HN 0.576 nan 8.270 nan 0.000 0.517 51 Y N 1.136 121.544 120.300 0.179 0.000 2.335 51 Y HA -0.020 4.530 4.550 -0.000 0.000 0.348 51 Y C -1.098 174.864 175.900 0.102 0.000 1.280 51 Y CA -1.484 56.650 58.100 0.057 0.000 1.504 51 Y CB -0.057 38.352 38.460 -0.085 0.000 1.366 51 Y HN -0.016 nan 8.280 nan 0.000 0.621 52 P HA 0.025 nan 4.420 nan 0.000 0.222 52 P C -0.055 177.327 177.300 0.138 0.000 1.147 52 P CA 1.453 64.645 63.100 0.154 0.000 0.790 52 P CB 0.318 32.081 31.700 0.104 0.000 0.780 53 G N -1.419 107.486 108.800 0.175 0.000 2.550 53 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 53 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 53 G C -1.969 173.071 174.900 0.233 0.000 1.402 53 G CA -0.764 44.392 45.100 0.093 0.000 0.784 53 G HN 0.049 nan 8.290 nan 0.000 0.482 54 F N -1.152 118.811 119.950 0.021 0.000 2.725 54 F HA 0.740 5.267 4.527 -0.000 0.000 0.309 54 F C -0.186 175.644 175.800 0.051 0.000 1.132 54 F CA -1.081 56.931 58.000 0.021 0.000 0.957 54 F CB 0.951 39.984 39.000 0.055 0.000 1.286 54 F HN 0.776 nan 8.300 nan 0.000 0.440 55 S N 1.308 117.130 115.700 0.203 0.000 2.610 55 S HA 0.786 5.256 4.470 -0.000 0.000 0.273 55 S C -1.210 173.636 174.600 0.411 0.000 1.274 55 S CA -0.409 57.895 58.200 0.173 0.000 1.023 55 S CB 1.702 64.954 63.200 0.086 0.000 0.962 55 S HN 0.938 nan 8.310 nan 0.000 0.523 56 F N 1.740 121.793 119.950 0.173 0.000 2.607 56 F HA 0.601 5.128 4.527 -0.000 0.000 0.322 56 F C -1.705 174.168 175.800 0.121 0.000 1.176 56 F CA -1.040 57.092 58.000 0.221 0.000 0.977 56 F CB 1.593 40.807 39.000 0.357 0.000 1.242 56 F HN 0.673 nan 8.300 nan 0.000 0.465 57 L N 6.466 127.418 121.223 -0.453 0.000 2.319 57 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 57 L C -0.934 175.557 176.870 -0.632 0.000 1.005 57 L CA -0.297 54.326 54.840 -0.361 0.000 0.828 57 L CB 0.930 42.878 42.059 -0.185 0.000 1.227 57 L HN 0.579 nan 8.230 nan 0.000 0.415 58 D N 4.417 124.561 120.400 -0.427 0.000 2.343 58 D HA 0.117 4.757 4.640 -0.000 0.000 0.255 58 D C 0.442 176.659 176.300 -0.138 0.000 1.187 58 D CA 0.243 54.099 54.000 -0.241 0.000 0.875 58 D CB 0.955 41.825 40.800 0.116 0.000 1.136 58 D HN 0.651 nan 8.370 nan 0.000 0.469 59 L N 3.499 124.644 121.223 -0.130 0.000 2.685 59 L HA 0.045 4.385 4.340 -0.000 0.000 0.233 59 L C 1.925 178.747 176.870 -0.079 0.000 1.173 59 L CA -0.123 54.655 54.840 -0.104 0.000 0.961 59 L CB -0.070 41.917 42.059 -0.120 0.000 1.217 59 L HN 0.408 nan 8.230 nan 0.000 0.478 60 T N -0.351 114.175 114.554 -0.046 0.000 2.685 60 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 60 T C 1.300 175.969 174.700 -0.051 0.000 1.034 60 T CA 1.789 63.866 62.100 -0.039 0.000 1.149 60 T CB -0.076 68.787 68.868 -0.009 0.000 0.860 60 T HN 0.342 nan 8.240 nan 0.000 0.449 61 D N 0.216 120.589 120.400 -0.045 0.000 2.277 61 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 61 D C 1.272 177.533 176.300 -0.064 0.000 0.962 61 D CA 0.505 54.478 54.000 -0.045 0.000 0.865 61 D CB -0.100 40.681 40.800 -0.031 0.000 0.939 61 D HN 0.415 nan 8.370 nan 0.000 0.510 65 K N 0.311 120.639 120.400 -0.120 0.000 2.097 65 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 65 K C 1.835 178.334 176.600 -0.168 0.000 1.050 65 K CA 1.275 57.498 56.287 -0.107 0.000 0.938 65 K CB -0.075 32.370 32.500 -0.091 0.000 0.718 65 K HN 0.211 nan 8.250 nan 0.000 0.442 66 I N 1.070 121.465 120.570 -0.291 0.000 2.163 66 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 66 I C 2.256 178.003 176.117 -0.618 0.000 1.081 66 I CA 1.272 62.260 61.300 -0.519 0.000 1.353 66 I CB -0.279 37.284 38.000 -0.729 0.000 1.054 66 I HN 0.077 nan 8.210 nan 0.000 0.407 67 I N 0.968 121.255 120.570 -0.471 0.000 2.163 67 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 67 I C 2.804 178.999 176.117 0.131 0.000 1.085 67 I CA 1.541 62.743 61.300 -0.164 0.000 1.347 67 I CB -0.523 37.442 38.000 -0.058 0.000 1.044 67 I HN 0.202 nan 8.210 nan 0.000 0.408 68 A N 0.196 123.051 122.820 0.058 0.000 1.940 68 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 68 A C 2.231 179.895 177.584 0.133 0.000 1.176 68 A CA 1.631 53.734 52.037 0.109 0.000 0.631 68 A CB -0.406 18.623 19.000 0.049 0.000 0.814 68 A HN 0.365 nan 8.150 nan 0.000 0.446 69 E N -0.970 119.275 120.200 0.074 0.000 2.107 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 69 E C 1.812 178.601 176.600 0.314 0.000 0.982 69 E CA 0.757 57.236 56.400 0.133 0.000 0.809 69 E CB -0.383 29.360 29.700 0.072 0.000 0.756 69 E HN 0.846 nan 8.360 nan 0.000 0.459 70 W N 1.886 123.289 121.300 0.171 0.000 2.363 70 W HA -0.079 4.580 4.660 -0.000 0.000 0.296 70 W C 2.064 178.778 176.519 0.325 0.000 1.212 70 W CA 0.609 58.105 57.345 0.251 0.000 1.260 70 W CB -0.654 28.991 29.460 0.308 0.000 1.131 70 W HN 0.128 nan 8.180 nan 0.000 0.530 71 K N 0.297 121.036 120.400 0.565 0.000 2.057 71 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 71 K C 1.943 178.655 176.600 0.187 0.000 1.049 71 K CA 1.404 57.892 56.287 0.334 0.000 0.931 71 K CB -0.354 32.299 32.500 0.255 0.000 0.714 71 K HN 0.065 nan 8.250 nan 0.000 0.440 72 K N 0.881 121.389 120.400 0.179 0.000 2.103 72 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 72 K C 1.957 178.621 176.600 0.106 0.000 1.048 72 K CA 1.039 57.397 56.287 0.118 0.000 0.930 72 K CB -0.097 32.467 32.500 0.107 0.000 0.716 72 K HN 0.112 nan 8.250 nan 0.000 0.444 73 L N 0.870 122.181 121.223 0.146 0.000 2.376 73 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 73 L C 0.081 176.981 176.870 0.051 0.000 1.133 73 L CA 0.606 55.507 54.840 0.102 0.000 0.816 73 L CB -0.369 41.765 42.059 0.125 0.000 0.933 73 L HN 0.286 nan 8.230 nan 0.000 0.449 74 E N -0.797 119.438 120.200 0.058 0.000 2.513 74 E HA -0.202 4.148 4.350 -0.000 0.000 0.257 74 E C 0.030 176.602 176.600 -0.046 0.000 1.098 74 E CA 0.262 56.661 56.400 -0.001 0.000 0.752 74 E CB -1.962 27.727 29.700 -0.019 0.000 1.324 74 E HN 0.264 nan 8.360 nan 0.000 0.403 75 V N 0.853 120.742 119.914 -0.041 0.000 2.686 75 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 75 V C 0.174 176.087 176.094 -0.301 0.000 1.055 75 V CA 0.160 62.312 62.300 -0.246 0.000 1.050 75 V CB 1.481 33.022 31.823 -0.469 0.000 0.984 75 V HN 0.164 nan 8.190 nan 0.000 0.482 76 Q N 5.091 124.654 119.800 -0.395 0.000 2.353 76 Q HA 0.487 4.827 4.340 -0.000 0.000 0.268 76 Q C -1.489 174.262 176.000 -0.414 0.000 1.045 76 Q CA -0.221 55.414 55.803 -0.279 0.000 0.811 76 Q CB 2.319 30.977 28.738 -0.134 0.000 1.305 76 Q HN 0.743 nan 8.270 nan 0.000 0.447 77 F N 0.908 120.903 119.950 0.075 0.000 2.480 77 F HA 0.281 4.808 4.527 -0.000 0.000 0.329 77 F C 1.348 177.158 175.800 0.016 0.000 1.091 77 F CA -0.730 57.284 58.000 0.023 0.000 0.972 77 F CB 1.251 40.264 39.000 0.021 0.000 1.150 77 F HN 0.445 nan 8.300 nan 0.000 0.467 78 D N 1.425 121.943 120.400 0.197 0.000 2.277 78 D HA 0.165 4.805 4.640 -0.000 0.000 0.208 78 D C 0.381 176.721 176.300 0.067 0.000 0.962 78 D CA 0.783 54.844 54.000 0.102 0.000 0.865 78 D CB 0.483 41.331 40.800 0.080 0.000 0.939 78 D HN 0.422 nan 8.370 nan 0.000 0.510 79 A N 0.335 123.204 122.820 0.082 0.000 2.587 79 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 79 A C -1.371 176.234 177.584 0.034 0.000 1.087 79 A CA -0.600 51.452 52.037 0.024 0.000 0.692 79 A CB 1.607 20.570 19.000 -0.062 0.000 1.291 79 A HN 0.011 nan 8.150 nan 0.000 0.407 80 I N 1.543 122.134 120.570 0.034 0.000 2.466 80 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 80 I C -1.558 174.655 176.117 0.159 0.000 1.026 80 I CA -0.559 60.776 61.300 0.058 0.000 1.078 80 I CB 1.997 40.017 38.000 0.034 0.000 1.249 80 I HN 0.671 nan 8.210 nan 0.000 0.429 81 Y N 6.627 126.951 120.300 0.040 0.000 2.332 81 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 81 Y C -0.413 175.555 175.900 0.114 0.000 0.978 81 Y CA -1.391 56.762 58.100 0.089 0.000 1.205 81 Y CB 1.381 39.903 38.460 0.103 0.000 1.131 81 Y HN 0.653 nan 8.280 nan 0.000 0.462 82 T N 2.119 116.760 114.554 0.144 0.000 2.918 82 T HA 0.944 5.293 4.350 -0.000 0.000 0.286 82 T C 0.067 174.523 174.700 -0.407 0.000 1.026 82 T CA -0.004 61.967 62.100 -0.216 0.000 1.031 82 T CB 2.006 70.842 68.868 -0.054 0.000 1.046 82 T HN 0.898 nan 8.240 nan 0.000 0.479 83 G N 0.422 108.773 108.800 -0.749 0.000 3.111 83 G HA2 0.371 4.331 3.960 -0.000 0.000 0.158 83 G HA3 0.371 4.331 3.960 -0.000 0.000 0.158 83 G C -1.328 173.506 174.900 -0.110 0.000 1.161 83 G CA -0.875 43.968 45.100 -0.428 0.000 1.025 83 G HN 0.800 nan 8.290 nan 0.000 0.619 84 Y N 1.842 122.111 120.300 -0.052 0.000 2.650 84 Y HA 0.469 5.019 4.550 -0.000 0.000 0.331 84 Y C 0.237 176.171 175.900 0.057 0.000 1.165 84 Y CA 0.187 58.348 58.100 0.101 0.000 1.473 84 Y CB 0.033 38.560 38.460 0.111 0.000 1.224 84 Y HN 0.204 nan 8.280 nan 0.000 0.533 85 L N 5.546 126.724 121.223 -0.076 0.000 2.334 85 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 85 L C 1.260 178.108 176.870 -0.037 0.000 1.020 85 L CA -0.298 54.513 54.840 -0.049 0.000 0.812 85 L CB 1.740 43.724 42.059 -0.125 0.000 1.264 85 L HN 0.838 nan 8.230 nan 0.000 0.439 86 G N 0.240 109.110 108.800 0.117 0.000 2.683 86 G HA2 0.079 4.039 3.960 -0.000 0.000 0.213 86 G HA3 0.079 4.039 3.960 -0.000 0.000 0.213 86 G C 0.380 175.417 174.900 0.229 0.000 1.142 86 G CA 0.731 46.019 45.100 0.313 0.000 0.793 86 G HN 0.611 nan 8.290 nan 0.000 0.534 87 S N -1.959 113.755 115.700 0.023 0.000 2.587 87 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 87 S C -2.791 171.736 174.600 -0.120 0.000 1.154 87 S CA -0.833 57.343 58.200 -0.039 0.000 0.824 87 S CB 1.670 64.887 63.200 0.029 0.000 1.118 87 S HN -0.158 nan 8.310 nan 0.000 0.462 88 P HA 0.031 nan 4.420 nan 0.000 0.219 88 P C 1.250 178.500 177.300 -0.083 0.000 1.146 88 P CA 0.909 63.928 63.100 -0.136 0.000 0.808 88 P CB 0.012 31.637 31.700 -0.125 0.000 0.779 89 R N -0.435 120.031 120.500 -0.057 0.000 2.189 89 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 89 R C 2.208 178.487 176.300 -0.034 0.000 1.092 89 R CA 0.983 57.060 56.100 -0.039 0.000 0.989 89 R CB -0.396 29.889 30.300 -0.025 0.000 0.876 89 R HN 0.401 nan 8.270 nan 0.000 0.457 90 Q N 0.041 119.817 119.800 -0.041 0.000 2.291 90 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 90 Q C 1.762 177.750 176.000 -0.019 0.000 0.970 90 Q CA 0.873 56.655 55.803 -0.035 0.000 0.876 90 Q CB -0.001 28.710 28.738 -0.045 0.000 0.935 90 Q HN 0.246 nan 8.270 nan 0.000 0.455 91 I N 0.652 121.209 120.570 -0.022 0.000 2.226 91 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 91 I C 2.463 178.614 176.117 0.056 0.000 1.100 91 I CA 1.392 62.704 61.300 0.019 0.000 1.374 91 I CB -0.306 37.706 38.000 0.021 0.000 1.057 91 I HN 0.138 nan 8.210 nan 0.000 0.413 92 Q N 0.846 120.658 119.800 0.020 0.000 2.084 92 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 92 Q C 2.162 178.198 176.000 0.060 0.000 0.978 92 Q CA 1.825 57.644 55.803 0.026 0.000 0.844 92 Q CB -0.341 28.388 28.738 -0.014 0.000 0.898 92 Q HN 0.533 nan 8.270 nan 0.000 0.426 93 I N -0.657 119.937 120.570 0.041 0.000 2.151 93 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 93 I C 2.049 178.230 176.117 0.107 0.000 1.080 93 I CA 1.237 62.568 61.300 0.051 0.000 1.339 93 I CB -0.432 37.566 38.000 -0.003 0.000 1.039 93 I HN 0.083 nan 8.210 nan 0.000 0.409 94 V N -0.315 119.655 119.914 0.094 0.000 2.427 94 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 94 V C 2.571 178.794 176.094 0.216 0.000 1.051 94 V CA 2.024 64.418 62.300 0.157 0.000 1.048 94 V CB -0.444 31.432 31.823 0.089 0.000 0.666 94 V HN 0.427 nan 8.190 nan 0.000 0.456 95 S N -0.022 115.780 115.700 0.169 0.000 2.359 95 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 95 S C 1.762 176.464 174.600 0.171 0.000 1.035 95 S CA 1.960 60.264 58.200 0.172 0.000 1.018 95 S CB -0.424 62.915 63.200 0.232 0.000 0.876 95 S HN 0.650 nan 8.310 nan 0.000 0.448 96 D N 0.245 120.752 120.400 0.178 0.000 2.144 96 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 96 D C 1.517 177.972 176.300 0.260 0.000 0.984 96 D CA 0.808 54.918 54.000 0.182 0.000 0.834 96 D CB -0.488 40.406 40.800 0.157 0.000 0.955 96 D HN 0.499 nan 8.370 nan 0.000 0.465 97 F N 1.329 121.371 119.950 0.154 0.000 2.102 97 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 97 F C 2.066 178.028 175.800 0.270 0.000 1.105 97 F CA 0.991 59.119 58.000 0.213 0.000 1.239 97 F CB -0.409 38.627 39.000 0.060 0.000 0.991 97 F HN -0.139 nan 8.300 nan 0.000 0.474 98 I N 0.556 121.130 120.570 0.007 0.000 2.179 98 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 98 I C 2.625 178.738 176.117 -0.007 0.000 1.088 98 I CA 1.737 62.990 61.300 -0.079 0.000 1.357 98 I CB -0.650 37.361 38.000 0.019 0.000 1.051 98 I HN 0.116 nan 8.210 nan 0.000 0.409 99 K N 0.860 121.293 120.400 0.055 0.000 2.044 99 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 99 K C 1.519 178.144 176.600 0.042 0.000 1.049 99 K CA 2.278 58.596 56.287 0.052 0.000 0.927 99 K CB -0.100 32.444 32.500 0.073 0.000 0.713 99 K HN 0.258 nan 8.250 nan 0.000 0.443 100 D N -0.877 119.575 120.400 0.087 0.000 2.249 100 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 100 D C 1.230 177.456 176.300 -0.124 0.000 0.962 100 D CA 0.859 54.874 54.000 0.025 0.000 0.860 100 D CB 0.074 40.949 40.800 0.124 0.000 0.955 100 D HN 0.227 nan 8.370 nan 0.000 0.505 101 F N 0.636 120.506 119.950 -0.132 0.000 2.720 101 F HA 0.162 4.689 4.527 -0.000 0.000 0.301 101 F C 1.011 176.753 175.800 -0.097 0.000 1.103 101 F CA -0.425 57.500 58.000 -0.125 0.000 1.291 101 F CB 0.222 39.068 39.000 -0.256 0.000 1.086 101 F HN -0.235 nan 8.300 nan 0.000 0.592 102 R N 1.492 122.014 120.500 0.036 0.000 2.590 102 R HA 0.304 4.644 4.340 -0.000 0.000 0.274 102 R C -0.612 175.693 176.300 0.007 0.000 1.061 102 R CA -0.006 56.106 56.100 0.020 0.000 1.081 102 R CB 0.469 30.771 30.300 0.002 0.000 0.984 102 R HN 0.259 nan 8.270 nan 0.000 0.448 103 Q N 1.991 121.798 119.800 0.012 0.000 2.445 103 Q HA 0.281 4.621 4.340 -0.000 0.000 0.281 103 Q C -1.958 174.042 176.000 -0.001 0.000 1.101 103 Q CA -2.270 53.533 55.803 -0.001 0.000 0.833 103 Q CB 2.002 30.742 28.738 0.003 0.000 1.416 103 Q HN 0.432 nan 8.270 nan 0.000 0.451 104 P HA -0.136 nan 4.420 nan 0.000 0.218 104 P C -0.132 177.166 177.300 -0.003 0.000 1.148 104 P CA 1.321 64.418 63.100 -0.005 0.000 0.822 104 P CB 0.286 31.982 31.700 -0.006 0.000 0.784 105 D N -1.678 118.721 120.400 -0.001 0.000 2.363 105 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 105 D C 0.218 176.518 176.300 0.000 0.000 1.093 105 D CA 0.234 54.233 54.000 -0.001 0.000 0.837 105 D CB -0.126 40.674 40.800 -0.000 0.000 0.948 105 D HN 0.060 nan 8.370 nan 0.000 0.507 106 S N 0.707 116.410 115.700 0.006 0.000 2.566 106 S HA 0.095 4.565 4.470 -0.000 0.000 0.280 106 S C 0.073 174.668 174.600 -0.008 0.000 1.343 106 S CA -0.352 57.854 58.200 0.009 0.000 1.036 106 S CB 0.963 64.174 63.200 0.018 0.000 0.866 106 S HN 0.167 nan 8.310 nan 0.000 0.526 107 L N 4.028 125.240 121.223 -0.018 0.000 2.287 107 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 107 L C -1.108 175.750 176.870 -0.019 0.000 1.022 107 L CA -0.171 54.648 54.840 -0.035 0.000 0.814 107 L CB 0.688 42.702 42.059 -0.075 0.000 1.217 107 L HN 0.457 nan 8.230 nan 0.000 0.420 108 I N 6.892 127.456 120.570 -0.010 0.000 2.328 108 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 108 I C -0.462 175.664 176.117 0.015 0.000 1.012 108 I CA -0.528 60.780 61.300 0.012 0.000 1.195 108 I CB 1.356 39.364 38.000 0.014 0.000 1.350 108 I HN 0.225 nan 8.210 nan 0.000 0.464 109 V N 5.589 125.527 119.914 0.040 0.000 2.417 109 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 109 V C 0.338 176.521 176.094 0.149 0.000 1.024 109 V CA -0.609 61.715 62.300 0.040 0.000 0.861 109 V CB 1.697 33.470 31.823 -0.083 0.000 0.985 109 V HN 0.844 nan 8.190 nan 0.000 0.436 110 A N 3.108 126.002 122.820 0.123 0.000 2.310 110 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 110 A C -0.604 177.080 177.584 0.166 0.000 1.231 110 A CA -0.504 51.620 52.037 0.145 0.000 0.799 110 A CB 0.777 19.827 19.000 0.085 0.000 1.162 110 A HN 0.736 nan 8.150 nan 0.000 0.486 111 D N 4.516 125.061 120.400 0.241 0.000 2.336 111 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 111 D C -2.156 174.246 176.300 0.170 0.000 1.213 111 D CA -1.577 52.568 54.000 0.242 0.000 0.870 111 D CB 1.237 42.255 40.800 0.364 0.000 1.076 111 D HN 0.238 nan 8.370 nan 0.000 0.483 112 P HA 0.057 nan 4.420 nan 0.000 0.231 112 P C -0.311 177.079 177.300 0.151 0.000 1.811 112 P CA -0.423 62.745 63.100 0.114 0.000 1.051 112 P CB 0.076 31.830 31.700 0.090 0.000 1.951 113 V N 4.484 124.513 119.914 0.192 0.000 2.409 113 V HA 0.005 4.125 4.120 -0.000 0.000 0.270 113 V C 1.605 177.925 176.094 0.376 0.000 1.019 113 V CA 0.842 63.328 62.300 0.310 0.000 1.066 113 V CB -0.077 31.956 31.823 0.349 0.000 1.021 113 V HN 0.404 nan 8.190 nan 0.000 0.476 114 L N 3.766 125.157 121.223 0.280 0.000 2.860 114 L HA 0.610 4.950 4.340 -0.000 0.000 0.251 114 L C 0.978 177.688 176.870 -0.267 0.000 1.041 114 L CA 0.618 55.582 54.840 0.206 0.000 0.985 114 L CB 0.673 42.756 42.059 0.040 0.000 1.656 114 L HN 0.763 nan 8.230 nan 0.000 0.526 115 G N -1.201 107.205 108.800 -0.656 0.000 2.341 115 G HA2 0.422 4.382 3.960 -0.000 0.000 0.299 115 G HA3 0.422 4.382 3.960 -0.000 0.000 0.299 115 G C -2.430 172.026 174.900 -0.740 0.000 1.274 115 G CA -0.107 44.253 45.100 -1.232 0.000 0.853 115 G HN -0.144 nan 8.290 nan 0.000 0.493 116 D N -1.675 118.458 120.400 -0.445 0.000 2.710 116 D HA 0.310 4.950 4.640 -0.000 0.000 0.276 116 D C -0.096 176.145 176.300 -0.098 0.000 1.267 116 D CA -0.147 53.778 54.000 -0.125 0.000 0.772 116 D CB 0.930 41.738 40.800 0.014 0.000 1.299 116 D HN 0.644 nan 8.370 nan 0.000 0.421 117 N N 0.371 119.032 118.700 -0.066 0.000 2.721 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 117 N C 0.816 176.160 175.510 -0.276 0.000 1.072 117 N CA 1.134 54.107 53.050 -0.128 0.000 0.710 117 N CB -1.117 37.334 38.487 -0.061 0.000 0.993 117 N HN 0.781 nan 8.380 nan 0.000 0.547 118 G N -2.746 105.806 108.800 -0.413 0.000 2.155 118 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 118 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 118 G C 0.162 174.946 174.900 -0.194 0.000 0.983 118 G CA 1.032 45.796 45.100 -0.560 0.000 0.676 118 G HN 0.949 nan 8.290 nan 0.000 0.528 119 R N -0.744 119.711 120.500 -0.076 0.000 2.744 119 R HA 0.878 5.218 4.340 -0.000 0.000 0.279 119 R C 0.059 176.349 176.300 -0.016 0.000 0.977 119 R CA -0.358 55.742 56.100 0.000 0.000 0.906 119 R CB 0.929 31.205 30.300 -0.039 0.000 1.197 119 R HN 0.616 nan 8.270 nan 0.000 0.463 120 L N 2.321 123.534 121.223 -0.018 0.000 2.439 120 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 120 L C -0.012 176.751 176.870 -0.179 0.000 1.179 120 L CA -0.608 54.129 54.840 -0.172 0.000 0.828 120 L CB 0.470 42.451 42.059 -0.130 0.000 1.106 120 L HN 0.702 nan 8.230 nan 0.000 0.467 121 Y N 0.650 120.808 120.300 -0.237 0.000 2.607 121 Y HA -0.055 4.495 4.550 -0.000 0.000 0.348 121 Y C 1.198 176.930 175.900 -0.279 0.000 1.261 121 Y CA -0.535 57.343 58.100 -0.369 0.000 1.480 121 Y CB -0.176 37.861 38.460 -0.704 0.000 1.358 121 Y HN 0.473 nan 8.280 nan 0.000 0.630 122 T N 4.307 118.878 114.554 0.029 0.000 2.866 122 T HA -0.042 4.308 4.350 -0.000 0.000 0.293 122 T C 0.592 175.363 174.700 0.119 0.000 1.005 122 T CA 0.552 62.712 62.100 0.100 0.000 1.162 122 T CB -0.221 68.785 68.868 0.231 0.000 0.968 122 T HN 0.713 nan 8.240 nan 0.000 0.530 123 N N -0.516 118.270 118.700 0.144 0.000 2.936 123 N HA -0.156 4.584 4.740 -0.000 0.000 0.236 123 N C -0.370 175.296 175.510 0.260 0.000 0.930 123 N CA 0.894 54.035 53.050 0.153 0.000 0.966 123 N CB -1.387 37.162 38.487 0.103 0.000 1.090 123 N HN 0.487 nan 8.380 nan 0.000 0.592 124 F N 2.172 122.107 119.950 -0.025 0.000 2.459 124 F HA 0.306 4.832 4.527 -0.000 0.000 0.346 124 F C 1.282 177.030 175.800 -0.087 0.000 1.128 124 F CA -0.749 57.206 58.000 -0.075 0.000 1.268 124 F CB 0.596 39.539 39.000 -0.095 0.000 1.161 124 F HN 0.105 nan 8.300 nan 0.000 0.583 130 K N 0.958 121.340 120.400 -0.030 0.000 2.063 130 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 130 K C 1.030 177.634 176.600 0.006 0.000 1.048 130 K CA 1.383 57.669 56.287 -0.001 0.000 0.928 130 K CB -0.003 32.492 32.500 -0.009 0.000 0.713 130 K HN 0.458 nan 8.250 nan 0.000 0.442 134 H N 1.377 120.451 119.070 0.007 0.000 2.363 134 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 134 H C 1.849 177.187 175.328 0.016 0.000 1.074 134 H CA 1.794 57.849 56.048 0.011 0.000 1.354 134 H CB 0.213 29.979 29.762 0.006 0.000 1.397 134 H HN 0.077 nan 8.280 nan 0.000 0.516 135 L N 1.129 122.371 121.223 0.032 0.000 2.093 135 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 135 L C 2.204 179.040 176.870 -0.056 0.000 1.085 135 L CA 1.716 56.549 54.840 -0.012 0.000 0.755 135 L CB -0.792 41.298 42.059 0.052 0.000 0.904 135 L HN 0.635 nan 8.230 nan 0.000 0.435 136 I N -2.829 117.725 120.570 -0.027 0.000 2.700 136 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 136 I C 2.142 178.235 176.117 -0.041 0.000 1.219 136 I CA 1.461 62.754 61.300 -0.012 0.000 1.463 136 I CB -1.406 36.603 38.000 0.015 0.000 1.092 136 I HN 0.390 nan 8.210 nan 0.000 0.452 137 T N -1.532 112.962 114.554 -0.100 0.000 3.007 137 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 137 T C 1.562 176.205 174.700 -0.096 0.000 1.107 137 T CA 0.676 62.713 62.100 -0.105 0.000 1.118 137 T CB -0.232 68.544 68.868 -0.154 0.000 0.889 137 T HN 0.331 nan 8.240 nan 0.000 0.506 138 K N 1.173 121.511 120.400 -0.102 0.000 2.367 138 K HA 0.513 4.833 4.320 -0.000 0.000 0.194 138 K C 0.920 177.507 176.600 -0.022 0.000 1.027 138 K CA 0.174 56.424 56.287 -0.062 0.000 1.075 138 K CB 0.196 32.661 32.500 -0.058 0.000 0.845 138 K HN 0.554 nan 8.250 nan 0.000 0.529 139 A N 1.348 124.160 122.820 -0.012 0.000 2.279 139 A HA 0.304 4.624 4.320 -0.000 0.000 0.303 139 A C 0.287 177.874 177.584 0.005 0.000 1.108 139 A CA -0.475 51.566 52.037 0.007 0.000 0.830 139 A CB 0.639 19.653 19.000 0.024 0.000 1.106 139 A HN -0.024 nan 8.150 nan 0.000 0.493 140 D N -0.362 120.040 120.400 0.003 0.000 2.262 140 D HA 0.120 4.760 4.640 -0.000 0.000 0.212 140 D C -0.008 176.292 176.300 -0.000 0.000 0.964 140 D CA 1.284 55.283 54.000 -0.003 0.000 0.875 140 D CB 0.299 41.090 40.800 -0.015 0.000 0.996 140 D HN 0.198 nan 8.370 nan 0.000 0.497 141 V N 2.404 122.319 119.914 0.002 0.000 2.577 141 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 141 V C -0.081 176.034 176.094 0.035 0.000 1.042 141 V CA -0.958 61.346 62.300 0.007 0.000 0.872 141 V CB 2.344 34.149 31.823 -0.030 0.000 0.998 141 V HN 0.020 nan 8.190 nan 0.000 0.423 142 I N 1.547 122.153 120.570 0.060 0.000 2.689 142 I HA 0.864 5.034 4.170 -0.000 0.000 0.299 142 I C 0.103 176.290 176.117 0.115 0.000 1.059 142 I CA -0.486 60.865 61.300 0.084 0.000 1.055 142 I CB 2.812 40.856 38.000 0.073 0.000 1.243 142 I HN 0.630 nan 8.210 nan 0.000 0.425 143 T N 0.914 115.554 114.554 0.144 0.000 3.630 143 T HA 0.446 4.796 4.350 -0.000 0.000 0.238 143 T C -2.573 172.210 174.700 0.139 0.000 1.195 143 T CA -1.417 60.792 62.100 0.183 0.000 1.433 143 T CB -0.178 68.863 68.868 0.289 0.000 0.940 143 T HN 0.510 nan 8.240 nan 0.000 0.641 144 P HA 0.147 nan 4.420 nan 0.000 0.268 144 P C -0.061 177.266 177.300 0.044 0.000 1.205 144 P CA -0.162 62.983 63.100 0.074 0.000 0.771 144 P CB 0.714 32.436 31.700 0.037 0.000 0.858 145 N N 2.306 121.041 118.700 0.058 0.000 2.347 145 N HA 0.002 4.742 4.740 -0.000 0.000 0.253 145 N C 0.950 176.484 175.510 0.039 0.000 1.274 145 N CA -0.507 52.571 53.050 0.046 0.000 0.941 145 N CB -0.375 38.158 38.487 0.077 0.000 1.200 145 N HN 0.186 nan 8.380 nan 0.000 0.514 146 L N -0.481 120.780 121.223 0.064 0.000 2.083 146 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 146 L C 1.782 178.744 176.870 0.154 0.000 1.083 146 L CA 1.908 56.765 54.840 0.029 0.000 0.752 146 L CB -1.181 40.942 42.059 0.106 0.000 0.899 146 L HN 0.776 nan 8.230 nan 0.000 0.433 147 T N -0.654 114.077 114.554 0.297 0.000 2.746 147 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 147 T C 1.686 176.545 174.700 0.266 0.000 1.039 147 T CA 1.751 64.057 62.100 0.342 0.000 1.142 147 T CB -0.162 68.816 68.868 0.183 0.000 0.866 147 T HN 0.447 nan 8.240 nan 0.000 0.444 148 E N 0.635 120.949 120.200 0.190 0.000 2.072 148 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 148 E C 2.122 178.777 176.600 0.092 0.000 0.985 148 E CA 0.677 57.190 56.400 0.188 0.000 0.801 148 E CB -0.290 29.485 29.700 0.125 0.000 0.750 148 E HN 0.268 nan 8.360 nan 0.000 0.452 149 L N 0.280 121.463 121.223 -0.066 0.000 1.990 149 L HA -0.232 4.107 4.340 -0.000 0.000 0.213 149 L C 1.966 178.632 176.870 -0.339 0.000 1.072 149 L CA 1.787 56.465 54.840 -0.270 0.000 0.755 149 L CB -0.372 41.385 42.059 -0.503 0.000 0.889 149 L HN 0.027 nan 8.230 nan 0.000 0.432 150 F N -1.504 118.335 119.950 -0.184 0.000 2.171 150 F HA -0.180 4.347 4.527 0.000 0.000 0.300 150 F C 2.204 177.908 175.800 -0.161 0.000 1.090 150 F CA 1.305 59.152 58.000 -0.254 0.000 1.293 150 F CB -1.002 37.810 39.000 -0.312 0.000 1.013 150 F HN 0.091 nan 8.300 nan 0.000 0.486 151 Y N -0.046 120.327 120.300 0.122 0.000 2.181 151 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 151 Y C 2.371 178.290 175.900 0.031 0.000 1.146 151 Y CA 1.113 59.255 58.100 0.069 0.000 1.164 151 Y CB -0.967 37.527 38.460 0.056 0.000 0.982 151 Y HN -0.010 nan 8.280 nan 0.000 0.515 152 L N -0.872 120.447 121.223 0.160 0.000 2.046 152 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 152 L C 2.014 178.911 176.870 0.045 0.000 1.077 152 L CA 1.174 56.062 54.840 0.079 0.000 0.747 152 L CB -0.591 41.490 42.059 0.035 0.000 0.896 152 L HN 0.233 nan 8.230 nan 0.000 0.432 153 L N -0.792 120.434 121.223 0.005 0.000 2.478 153 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 153 L C 0.439 177.333 176.870 0.041 0.000 1.140 153 L CA 0.151 54.991 54.840 -0.000 0.000 0.842 153 L CB -0.346 41.671 42.059 -0.070 0.000 0.953 153 L HN 0.298 nan 8.230 nan 0.000 0.452 154 D N 0.709 121.150 120.400 0.069 0.000 2.746 154 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 154 D C -0.145 176.183 176.300 0.048 0.000 1.129 154 D CA 0.626 54.670 54.000 0.073 0.000 0.691 154 D CB -0.306 40.531 40.800 0.062 0.000 1.077 154 D HN 0.263 nan 8.370 nan 0.000 0.432 155 E N -0.386 119.843 120.200 0.048 0.000 2.336 155 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 155 E C -2.363 174.186 176.600 -0.086 0.000 0.906 155 E CA -1.831 54.578 56.400 0.015 0.000 0.781 155 E CB 1.096 30.848 29.700 0.086 0.000 1.261 155 E HN 0.047 nan 8.360 nan 0.000 0.436 156 P HA 0.059 nan 4.420 nan 0.000 0.271 156 P C -0.469 176.480 177.300 -0.585 0.000 1.216 156 P CA -0.177 62.764 63.100 -0.264 0.000 0.776 156 P CB 0.056 31.641 31.700 -0.192 0.000 0.881 157 Y N 4.030 123.958 120.300 -0.618 0.000 2.895 157 Y HA -0.049 4.501 4.550 -0.000 0.000 0.334 157 Y C 0.636 176.062 175.900 -0.790 0.000 1.261 157 Y CA 0.856 58.490 58.100 -0.777 0.000 1.560 157 Y CB 0.210 38.455 38.460 -0.359 0.000 1.253 157 Y HN 0.325 nan 8.280 nan 0.000 0.582 158 K N 3.941 123.365 120.400 -1.627 0.000 2.498 158 K HA 0.785 5.105 4.320 -0.000 0.000 0.254 158 K C -0.628 175.551 176.600 -0.702 0.000 0.933 158 K CA -0.468 55.327 56.287 -0.819 0.000 0.806 158 K CB 1.734 33.925 32.500 -0.516 0.000 1.301 158 K HN 0.430 nan 8.250 nan 0.000 0.432 159 A N 1.631 124.286 122.820 -0.276 0.000 2.021 159 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 159 A C 1.046 178.608 177.584 -0.036 0.000 1.163 159 A CA 1.517 53.505 52.037 -0.082 0.000 0.676 159 A CB -0.651 18.411 19.000 0.103 0.000 0.818 159 A HN 0.924 nan 8.150 nan 0.000 0.453 160 D N 0.193 120.568 120.400 -0.042 0.000 2.683 160 D HA 0.568 5.208 4.640 -0.000 0.000 0.309 160 D C -0.214 176.082 176.300 -0.008 0.000 1.238 160 D CA -0.076 53.918 54.000 -0.010 0.000 0.936 160 D CB 0.088 40.884 40.800 -0.007 0.000 1.001 160 D HN 0.221 nan 8.370 nan 0.000 0.505 161 S N 0.486 116.194 115.700 0.013 0.000 2.584 161 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 161 S C 1.135 175.707 174.600 -0.048 0.000 1.311 161 S CA -0.312 57.895 58.200 0.011 0.000 1.034 161 S CB 1.379 64.643 63.200 0.107 0.000 0.939 161 S HN 0.779 nan 8.310 nan 0.000 0.513 162 T N 0.116 114.624 114.554 -0.076 0.000 2.828 162 T HA 0.188 4.538 4.350 -0.000 0.000 0.290 162 T C 0.501 175.122 174.700 -0.132 0.000 1.019 162 T CA -0.593 61.461 62.100 -0.077 0.000 1.031 162 T CB 0.329 69.151 68.868 -0.076 0.000 1.001 162 T HN 0.388 nan 8.240 nan 0.000 0.531 163 D N 0.172 120.530 120.400 -0.070 0.000 2.182 163 D HA -0.082 4.557 4.640 -0.000 0.000 0.201 163 D C 2.058 178.266 176.300 -0.152 0.000 0.986 163 D CA 0.968 54.932 54.000 -0.061 0.000 0.847 163 D CB -0.049 40.804 40.800 0.088 0.000 0.942 163 D HN 0.602 nan 8.370 nan 0.000 0.467 164 E N 0.666 120.772 120.200 -0.157 0.000 2.106 164 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 164 E C 1.965 178.395 176.600 -0.283 0.000 0.984 164 E CA 0.602 56.882 56.400 -0.201 0.000 0.806 164 E CB -0.093 29.516 29.700 -0.153 0.000 0.750 164 E HN 0.521 nan 8.360 nan 0.000 0.458 165 E N 0.408 120.412 120.200 -0.327 0.000 2.072 165 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 165 E C 2.288 178.320 176.600 -0.947 0.000 0.985 165 E CA 0.557 56.627 56.400 -0.549 0.000 0.801 165 E CB -0.054 29.396 29.700 -0.417 0.000 0.750 165 E HN 0.156 nan 8.360 nan 0.000 0.452 166 L N 0.826 121.656 121.223 -0.655 0.000 2.093 166 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 166 L C 2.295 178.981 176.870 -0.308 0.000 1.085 166 L CA 1.194 55.709 54.840 -0.541 0.000 0.755 166 L CB -0.157 41.518 42.059 -0.640 0.000 0.904 166 L HN -0.021 nan 8.230 nan 0.000 0.435 167 K N -0.309 119.940 120.400 -0.253 0.000 2.097 167 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 167 K C 2.061 178.592 176.600 -0.115 0.000 1.049 167 K CA 1.420 57.627 56.287 -0.134 0.000 0.933 167 K CB -0.037 32.218 32.500 -0.409 0.000 0.717 167 K HN 0.117 nan 8.250 nan 0.000 0.442 168 E N 0.120 120.171 120.200 -0.249 0.000 2.072 168 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 168 E C 1.526 178.078 176.600 -0.079 0.000 0.985 168 E CA 1.402 57.691 56.400 -0.186 0.000 0.801 168 E CB -0.143 29.417 29.700 -0.234 0.000 0.750 168 E HN 0.283 nan 8.360 nan 0.000 0.452 169 Y N 0.533 120.783 120.300 -0.084 0.000 2.224 169 Y HA -0.107 4.442 4.550 -0.000 0.000 0.289 169 Y C 2.195 178.053 175.900 -0.070 0.000 1.146 169 Y CA 0.907 58.947 58.100 -0.101 0.000 1.182 169 Y CB -0.800 37.551 38.460 -0.182 0.000 0.983 169 Y HN 0.069 nan 8.280 nan 0.000 0.524 170 L N -0.458 120.830 121.223 0.109 0.000 2.017 170 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 170 L C 2.575 179.434 176.870 -0.017 0.000 1.073 170 L CA 1.461 56.353 54.840 0.087 0.000 0.745 170 L CB -0.491 41.667 42.059 0.165 0.000 0.894 170 L HN 0.105 nan 8.230 nan 0.000 0.432 171 R N -0.090 120.356 120.500 -0.091 0.000 2.073 171 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 171 R C 2.320 178.590 176.300 -0.049 0.000 1.134 171 R CA 1.215 57.222 56.100 -0.156 0.000 0.952 171 R CB -0.547 29.672 30.300 -0.135 0.000 0.850 171 R HN 0.284 nan 8.270 nan 0.000 0.433 172 L N 0.697 121.919 121.223 -0.002 0.000 2.013 172 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 172 L C 2.440 179.323 176.870 0.022 0.000 1.073 172 L CA 1.453 56.306 54.840 0.021 0.000 0.753 172 L CB -0.452 41.640 42.059 0.055 0.000 0.890 172 L HN 0.225 nan 8.230 nan 0.000 0.432 173 L N -1.460 119.780 121.223 0.029 0.000 2.109 173 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 173 L C 2.816 179.709 176.870 0.038 0.000 1.086 173 L CA 1.157 56.014 54.840 0.030 0.000 0.760 173 L CB -0.504 41.573 42.059 0.031 0.000 0.910 173 L HN 0.255 nan 8.230 nan 0.000 0.437 174 S N -0.139 115.590 115.700 0.049 0.000 2.382 174 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 174 S C 1.566 176.202 174.600 0.059 0.000 1.027 174 S CA 1.503 59.753 58.200 0.084 0.000 0.991 174 S CB -0.195 63.105 63.200 0.167 0.000 0.823 174 S HN 0.370 nan 8.310 nan 0.000 0.469 175 D N 0.987 121.406 120.400 0.032 0.000 2.264 175 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 175 D C 1.754 178.067 176.300 0.023 0.000 0.966 175 D CA 0.836 54.851 54.000 0.026 0.000 0.864 175 D CB -0.142 40.664 40.800 0.011 0.000 0.933 175 D HN 0.518 nan 8.370 nan 0.000 0.499 176 K N -0.830 119.582 120.400 0.021 0.000 2.418 176 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 176 K C 1.380 177.983 176.600 0.005 0.000 1.035 176 K CA 0.618 56.913 56.287 0.013 0.000 1.003 176 K CB 0.866 33.373 32.500 0.012 0.000 0.793 176 K HN 0.174 nan 8.250 nan 0.000 0.494 177 G N 0.621 109.430 108.800 0.014 0.000 4.426 177 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.182 177 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.182 177 G C -2.613 172.299 174.900 0.021 0.000 1.373 177 G CA -0.623 44.482 45.100 0.008 0.000 0.879 177 G HN -0.020 nan 8.290 nan 0.000 0.294 178 P HA 0.189 nan 4.420 nan 0.000 0.270 178 P C 0.567 177.898 177.300 0.051 0.000 1.242 178 P CA 0.155 63.276 63.100 0.034 0.000 0.768 178 P CB 1.383 33.108 31.700 0.041 0.000 0.820 179 Q N 3.112 122.929 119.800 0.029 0.000 2.112 179 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 179 Q C -0.222 175.780 176.000 0.004 0.000 0.987 179 Q CA 1.467 57.280 55.803 0.016 0.000 0.858 179 Q CB 0.154 28.883 28.738 -0.015 0.000 0.905 179 Q HN 0.239 nan 8.270 nan 0.000 0.420 180 V N 1.490 121.411 119.914 0.011 0.000 2.409 180 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 180 V C -0.653 175.484 176.094 0.071 0.000 1.020 180 V CA -0.638 61.672 62.300 0.016 0.000 0.848 180 V CB 1.790 33.606 31.823 -0.011 0.000 0.990 180 V HN 0.001 nan 8.190 nan 0.000 0.430 181 V N 6.578 126.566 119.914 0.123 0.000 2.540 181 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 181 V C -0.403 175.788 176.094 0.162 0.000 1.035 181 V CA -0.464 61.918 62.300 0.136 0.000 0.873 181 V CB 2.017 33.926 31.823 0.143 0.000 0.992 181 V HN 0.700 nan 8.190 nan 0.000 0.428 182 I N 5.561 126.226 120.570 0.157 0.000 2.447 182 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 182 I C -0.812 175.393 176.117 0.146 0.000 1.023 182 I CA -0.374 61.041 61.300 0.191 0.000 1.083 182 I CB 2.017 40.175 38.000 0.263 0.000 1.245 182 I HN 0.420 nan 8.210 nan 0.000 0.434 183 I N 5.608 126.264 120.570 0.143 0.000 2.362 183 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 183 I C 0.572 176.722 176.117 0.055 0.000 0.994 183 I CA -0.292 61.056 61.300 0.079 0.000 1.158 183 I CB 1.857 39.894 38.000 0.062 0.000 1.315 183 I HN 0.611 nan 8.210 nan 0.000 0.451 184 T N 0.607 115.136 114.554 -0.042 0.000 2.923 184 T HA 0.409 4.759 4.350 -0.000 0.000 0.281 184 T C 0.537 175.226 174.700 -0.018 0.000 0.995 184 T CA -0.555 61.469 62.100 -0.126 0.000 0.985 184 T CB 1.493 70.139 68.868 -0.369 0.000 1.114 184 T HN 0.602 nan 8.240 nan 0.000 0.548 185 S N -1.185 114.509 115.700 -0.010 0.000 3.698 185 S HA -0.109 4.361 4.470 -0.000 0.000 0.338 185 S C 0.127 174.779 174.600 0.086 0.000 1.089 185 S CA 0.367 58.597 58.200 0.050 0.000 0.991 185 S CB -2.446 60.801 63.200 0.080 0.000 0.909 185 S HN 0.921 nan 8.310 nan 0.000 0.485 186 V N 2.216 122.188 119.914 0.096 0.000 2.432 186 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 186 V C -1.695 174.468 176.094 0.115 0.000 1.046 186 V CA -1.821 60.553 62.300 0.123 0.000 0.945 186 V CB 0.762 32.697 31.823 0.188 0.000 0.992 186 V HN 0.071 nan 8.190 nan 0.000 0.471 187 P HA 0.102 nan 4.420 nan 0.000 0.268 187 P C -0.649 176.699 177.300 0.079 0.000 1.208 187 P CA 0.026 63.173 63.100 0.079 0.000 0.777 187 P CB 0.533 32.281 31.700 0.080 0.000 0.875 188 V N 1.418 121.366 119.914 0.056 0.000 2.384 188 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 188 V C 0.906 177.026 176.094 0.043 0.000 1.020 188 V CA -0.355 61.981 62.300 0.060 0.000 0.850 188 V CB 0.093 31.944 31.823 0.046 0.000 0.987 188 V HN 0.767 nan 8.190 nan 0.000 0.436 189 H N 1.866 120.965 119.070 0.049 0.000 3.157 189 H HA 0.397 4.953 4.556 -0.000 0.000 0.299 189 H C 1.242 176.587 175.328 0.027 0.000 0.961 189 H CA 1.038 57.107 56.048 0.034 0.000 1.428 189 H CB -0.791 28.993 29.762 0.035 0.000 1.459 189 H HN 1.731 nan 8.280 nan 0.000 0.566 190 D N 1.029 121.440 120.400 0.018 0.000 2.946 190 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 190 D C 0.097 176.408 176.300 0.018 0.000 1.068 190 D CA 1.180 55.190 54.000 0.017 0.000 1.011 190 D CB -1.882 38.931 40.800 0.021 0.000 1.105 190 D HN 0.787 nan 8.370 nan 0.000 0.425 191 E N -0.271 119.938 120.200 0.015 0.000 2.795 191 E HA 0.308 4.658 4.350 -0.000 0.000 0.226 191 E C -2.045 174.541 176.600 -0.024 0.000 1.088 191 E CA -0.986 55.426 56.400 0.020 0.000 0.812 191 E CB 1.833 31.555 29.700 0.036 0.000 1.328 191 E HN 0.443 nan 8.360 nan 0.000 0.410 192 P HA -0.070 nan 4.420 nan 0.000 0.230 192 P C 0.378 177.457 177.300 -0.368 0.000 1.158 192 P CA 0.884 63.840 63.100 -0.239 0.000 0.769 192 P CB 0.198 31.694 31.700 -0.341 0.000 0.807 193 H N -1.527 117.554 119.070 0.018 0.000 2.542 193 H HA 0.294 4.850 4.556 -0.000 0.000 0.283 193 H C 0.523 175.852 175.328 0.003 0.000 1.059 193 H CA -0.126 55.927 56.048 0.010 0.000 1.162 193 H CB 0.263 30.037 29.762 0.020 0.000 1.539 193 H HN 0.068 nan 8.280 nan 0.000 0.543 194 K N 0.043 120.470 120.400 0.045 0.000 2.306 194 K HA 0.548 4.868 4.320 -0.000 0.000 0.236 194 K C -0.270 176.302 176.600 -0.047 0.000 1.013 194 K CA -0.753 55.529 56.287 -0.008 0.000 0.857 194 K CB 2.514 35.016 32.500 0.003 0.000 1.214 194 K HN -0.003 nan 8.250 nan 0.000 0.449 195 T N -0.483 113.998 114.554 -0.121 0.000 2.865 195 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 195 T C -1.549 173.090 174.700 -0.103 0.000 1.119 195 T CA -0.577 61.461 62.100 -0.103 0.000 1.007 195 T CB 1.377 70.151 68.868 -0.156 0.000 1.225 195 T HN 0.697 nan 8.240 nan 0.000 0.515 196 S N 0.667 116.352 115.700 -0.025 0.000 2.588 196 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 196 S C -1.462 173.154 174.600 0.026 0.000 1.130 196 S CA -0.714 57.475 58.200 -0.018 0.000 0.855 196 S CB 1.517 64.736 63.200 0.032 0.000 1.116 196 S HN 0.649 nan 8.310 nan 0.000 0.472 197 V N 1.930 121.815 119.914 -0.049 0.000 2.604 197 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 197 V C -1.668 174.390 176.094 -0.059 0.000 1.043 197 V CA -0.567 61.745 62.300 0.020 0.000 0.888 197 V CB 1.375 33.210 31.823 0.020 0.000 0.995 197 V HN 0.926 nan 8.190 nan 0.000 0.429 198 Y N 1.890 122.224 120.300 0.057 0.000 2.446 198 Y HA 0.856 5.406 4.550 -0.000 0.000 0.345 198 Y C 0.277 176.269 175.900 0.154 0.000 0.984 198 Y CA -0.544 57.615 58.100 0.099 0.000 1.058 198 Y CB 2.337 40.849 38.460 0.086 0.000 1.220 198 Y HN 0.814 nan 8.280 nan 0.000 0.455 199 A N 1.988 125.020 122.820 0.354 0.000 2.587 199 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 199 A C -2.542 175.254 177.584 0.353 0.000 1.087 199 A CA -0.736 51.496 52.037 0.325 0.000 0.692 199 A CB 1.670 20.836 19.000 0.276 0.000 1.291 199 A HN 0.650 nan 8.150 nan 0.000 0.407 200 Y N 1.436 121.793 120.300 0.095 0.000 2.457 200 Y HA 0.661 5.211 4.550 -0.000 0.000 0.343 200 Y C -1.056 174.815 175.900 -0.049 0.000 0.994 200 Y CA -1.138 56.891 58.100 -0.119 0.000 1.031 200 Y CB 1.942 40.246 38.460 -0.258 0.000 1.246 200 Y HN 0.661 nan 8.280 nan 0.000 0.449 201 N N 5.003 123.102 118.700 -1.002 0.000 2.483 201 N HA 0.274 5.014 4.740 -0.000 0.000 0.267 201 N C 0.639 175.487 175.510 -1.103 0.000 0.998 201 N CA -0.429 52.167 53.050 -0.757 0.000 0.918 201 N CB 1.318 39.648 38.487 -0.261 0.000 1.215 201 N HN 0.961 nan 8.380 nan 0.000 0.500 202 R N 1.779 121.880 120.500 -0.666 0.000 2.117 202 R HA -0.058 4.282 4.340 -0.000 0.000 0.243 202 R C -0.207 176.003 176.300 -0.150 0.000 1.143 202 R CA 1.206 57.173 56.100 -0.221 0.000 0.968 202 R CB 0.215 30.526 30.300 0.019 0.000 0.863 202 R HN 0.594 nan 8.270 nan 0.000 0.444 203 Q N -0.014 119.696 119.800 -0.149 0.000 2.348 203 Q HA 0.150 4.490 4.340 -0.000 0.000 0.251 203 Q C 0.468 176.409 176.000 -0.097 0.000 1.113 203 Q CA 0.788 56.538 55.803 -0.087 0.000 0.902 203 Q CB 1.227 29.929 28.738 -0.060 0.000 1.333 203 Q HN 0.617 nan 8.270 nan 0.000 0.457 204 G N 3.610 112.367 108.800 -0.072 0.000 2.238 204 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 204 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 204 G C 0.525 175.379 174.900 -0.076 0.000 0.996 204 G CA -0.058 45.010 45.100 -0.054 0.000 0.632 204 G HN 0.633 nan 8.290 nan 0.000 0.503 205 N N -0.289 118.323 118.700 -0.147 0.000 2.735 205 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 205 N C 0.204 175.645 175.510 -0.115 0.000 1.083 205 N CA 1.743 54.745 53.050 -0.079 0.000 0.703 205 N CB -0.886 37.656 38.487 0.091 0.000 1.005 205 N HN 0.927 nan 8.380 nan 0.000 0.550 206 R N 0.405 120.706 120.500 -0.331 0.000 2.474 206 R HA 0.395 4.735 4.340 -0.000 0.000 0.295 206 R C -0.748 175.275 176.300 -0.463 0.000 0.980 206 R CA -0.509 55.386 56.100 -0.341 0.000 0.934 206 R CB 0.827 30.905 30.300 -0.369 0.000 1.101 206 R HN 0.144 nan 8.270 nan 0.000 0.469 207 Y N 1.032 121.124 120.300 -0.346 0.000 2.352 207 Y HA 0.330 4.880 4.550 -0.000 0.000 0.339 207 Y C -0.455 175.157 175.900 -0.481 0.000 0.992 207 Y CA -0.463 57.534 58.100 -0.172 0.000 1.100 207 Y CB 1.243 39.697 38.460 -0.009 0.000 1.192 207 Y HN 0.475 nan 8.280 nan 0.000 0.458 208 W N 2.374 123.747 121.300 0.122 0.000 2.781 208 W HA 0.706 5.366 4.660 -0.000 0.000 0.345 208 W C -0.649 175.738 176.519 -0.219 0.000 1.085 208 W CA -1.043 56.266 57.345 -0.059 0.000 1.198 208 W CB 1.893 31.318 29.460 -0.059 0.000 1.423 208 W HN 0.193 nan 8.180 nan 0.000 0.532 209 K N 1.222 121.482 120.400 -0.233 0.000 2.498 209 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 209 K C -2.165 174.080 176.600 -0.593 0.000 0.933 209 K CA -0.815 55.085 56.287 -0.644 0.000 0.806 209 K CB 2.777 34.694 32.500 -0.972 0.000 1.301 209 K HN 0.410 nan 8.250 nan 0.000 0.432 210 V N 2.321 122.017 119.914 -0.363 0.000 2.808 210 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 210 V C -1.539 174.503 176.094 -0.087 0.000 1.099 210 V CA -0.185 62.040 62.300 -0.126 0.000 0.920 210 V CB 2.348 34.160 31.823 -0.019 0.000 1.014 210 V HN 0.899 nan 8.190 nan 0.000 0.425 211 T N 5.766 120.332 114.554 0.019 0.000 2.797 211 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 211 T C -0.761 173.919 174.700 -0.033 0.000 0.991 211 T CA -0.257 61.842 62.100 -0.003 0.000 0.979 211 T CB 0.781 69.687 68.868 0.063 0.000 0.943 211 T HN 0.902 nan 8.240 nan 0.000 0.444 212 C N 4.909 124.121 119.300 -0.146 0.000 2.547 212 C HA 0.585 5.045 4.460 -0.000 0.000 0.313 212 C C -2.289 172.544 174.990 -0.262 0.000 1.191 212 C CA -1.851 57.017 59.018 -0.248 0.000 1.474 212 C CB 1.893 29.236 27.740 -0.662 0.000 2.081 212 C HN 0.596 nan 8.230 nan 0.000 0.476 213 P HA 0.241 nan 4.420 nan 0.000 0.209 213 P C -1.276 176.117 177.300 0.154 0.000 1.843 213 P CA 0.362 63.483 63.100 0.036 0.000 0.985 213 P CB -0.387 31.368 31.700 0.091 0.000 1.904 214 Y N -1.208 119.147 120.300 0.093 0.000 2.670 214 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 214 Y C -1.724 174.222 175.900 0.076 0.000 1.185 214 Y CA -1.921 56.240 58.100 0.102 0.000 1.053 214 Y CB 0.817 39.316 38.460 0.065 0.000 1.298 214 Y HN -0.210 nan 8.280 nan 0.000 0.459 215 L N 3.492 124.916 121.223 0.335 0.000 2.384 215 L HA 0.410 4.750 4.340 -0.000 0.000 0.261 215 L C -1.805 175.257 176.870 0.319 0.000 1.024 215 L CA -1.796 53.128 54.840 0.141 0.000 0.899 215 L CB 1.858 43.749 42.059 -0.279 0.000 1.243 215 L HN 0.534 nan 8.230 nan 0.000 0.449 216 P HA -0.190 nan 4.420 nan 0.000 0.219 216 P C 1.307 178.805 177.300 0.330 0.000 1.146 216 P CA 1.026 64.363 63.100 0.395 0.000 0.808 216 P CB 0.421 32.319 31.700 0.329 0.000 0.779 217 A N -0.352 122.627 122.820 0.265 0.000 2.070 217 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 217 A C 2.009 179.740 177.584 0.244 0.000 1.159 217 A CA 0.986 53.160 52.037 0.228 0.000 0.656 217 A CB -1.775 17.341 19.000 0.194 0.000 0.800 217 A HN 0.325 nan 8.150 nan 0.000 0.453 218 H N -3.053 116.044 119.070 0.045 0.000 2.545 218 H HA -0.046 4.510 4.556 -0.000 0.000 0.282 218 H C -0.471 174.573 175.328 -0.473 0.000 1.020 218 H CA 0.611 56.529 56.048 -0.217 0.000 1.243 218 H CB 0.056 29.629 29.762 -0.315 0.000 1.377 218 H HN 0.600 nan 8.280 nan 0.000 0.581 219 Y N 0.397 120.805 120.300 0.181 0.000 2.646 219 Y HA 0.276 4.826 4.550 -0.000 0.000 0.334 219 Y C -2.375 173.541 175.900 0.027 0.000 1.004 219 Y CA -3.205 54.957 58.100 0.105 0.000 1.301 219 Y CB 0.914 39.430 38.460 0.094 0.000 1.093 219 Y HN -0.049 nan 8.280 nan 0.000 0.530 220 P HA 0.028 nan 4.420 nan 0.000 0.263 220 P C 0.981 178.237 177.300 -0.073 0.000 1.175 220 P CA 1.728 64.725 63.100 -0.172 0.000 0.761 220 P CB 0.702 32.003 31.700 -0.664 0.000 0.794 221 G N 1.921 110.692 108.800 -0.049 0.000 2.176 221 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 221 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 221 G C 1.129 176.098 174.900 0.114 0.000 0.979 221 G CA 0.641 45.760 45.100 0.032 0.000 0.641 221 G HN 0.596 nan 8.290 nan 0.000 0.530 222 T N -1.524 113.113 114.554 0.137 0.000 2.803 222 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 222 T C 2.517 177.349 174.700 0.219 0.000 1.052 222 T CA 1.983 64.180 62.100 0.161 0.000 1.136 222 T CB -0.741 68.222 68.868 0.158 0.000 0.864 222 T HN 1.315 nan 8.240 nan 0.000 0.467 223 G N 1.670 110.598 108.800 0.212 0.000 2.422 223 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 223 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 223 G C 1.366 176.462 174.900 0.326 0.000 1.146 223 G CA 0.973 46.228 45.100 0.258 0.000 0.769 223 G HN 0.516 nan 8.290 nan 0.000 0.547 224 D N 0.257 120.821 120.400 0.273 0.000 2.144 224 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 224 D C 2.610 179.062 176.300 0.253 0.000 0.978 224 D CA 1.332 55.503 54.000 0.285 0.000 0.833 224 D CB -0.524 40.388 40.800 0.188 0.000 0.961 224 D HN 0.197 nan 8.370 nan 0.000 0.470 225 T N 0.843 115.530 114.554 0.222 0.000 2.708 225 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 225 T C 1.685 176.510 174.700 0.210 0.000 1.037 225 T CA 0.636 62.863 62.100 0.212 0.000 1.146 225 T CB -0.455 68.551 68.868 0.230 0.000 0.865 225 T HN 0.099 nan 8.240 nan 0.000 0.435 226 F N 1.927 121.951 119.950 0.123 0.000 2.095 226 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 226 F C 2.460 178.285 175.800 0.042 0.000 1.104 226 F CA 1.555 59.614 58.000 0.097 0.000 1.232 226 F CB -0.633 38.440 39.000 0.121 0.000 0.987 226 F HN 0.069 nan 8.300 nan 0.000 0.475 227 T N -0.819 113.851 114.554 0.194 0.000 2.942 227 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 227 T C 2.158 176.698 174.700 -0.267 0.000 1.062 227 T CA 1.240 63.336 62.100 -0.008 0.000 1.139 227 T CB -0.293 68.686 68.868 0.186 0.000 0.883 227 T HN 0.210 nan 8.240 nan 0.000 0.468 228 S N 1.253 116.910 115.700 -0.072 0.000 2.359 228 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 228 S C 2.315 176.788 174.600 -0.212 0.000 1.035 228 S CA 0.950 59.095 58.200 -0.092 0.000 1.018 228 S CB -0.493 62.750 63.200 0.072 0.000 0.876 228 S HN 0.293 nan 8.310 nan 0.000 0.448 229 V N 2.455 122.222 119.914 -0.246 0.000 2.358 229 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 229 V C 2.212 178.106 176.094 -0.334 0.000 1.047 229 V CA 1.132 63.244 62.300 -0.314 0.000 1.035 229 V CB -0.695 30.918 31.823 -0.349 0.000 0.658 229 V HN 0.408 nan 8.190 nan 0.000 0.452 230 I N 0.549 120.861 120.570 -0.430 0.000 2.151 230 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 230 I C 2.552 178.476 176.117 -0.321 0.000 1.080 230 I CA 2.206 63.265 61.300 -0.401 0.000 1.339 230 I CB -1.764 35.973 38.000 -0.438 0.000 1.039 230 I HN 0.340 nan 8.210 nan 0.000 0.409 231 T N 0.769 115.102 114.554 -0.367 0.000 2.708 231 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 231 T C 1.925 176.417 174.700 -0.347 0.000 1.037 231 T CA 1.611 63.484 62.100 -0.377 0.000 1.146 231 T CB -0.776 67.787 68.868 -0.508 0.000 0.865 231 T HN 0.547 nan 8.240 nan 0.000 0.435 232 G N 0.812 109.437 108.800 -0.291 0.000 2.408 232 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 232 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 232 G C 1.895 176.747 174.900 -0.081 0.000 1.150 232 G CA 1.010 45.992 45.100 -0.197 0.000 0.776 232 G HN 0.478 nan 8.290 nan 0.000 0.542 233 S N 0.341 115.961 115.700 -0.134 0.000 2.353 233 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 233 S C 1.409 175.950 174.600 -0.100 0.000 1.035 233 S CA 0.287 58.420 58.200 -0.110 0.000 1.025 233 S CB -0.292 62.810 63.200 -0.163 0.000 0.902 233 S HN 0.272 nan 8.310 nan 0.000 0.440 237 G N 1.276 110.082 108.800 0.010 0.000 2.157 237 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.239 237 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.239 237 G C -0.318 174.563 174.900 -0.032 0.000 0.982 237 G CA 0.135 45.228 45.100 -0.012 0.000 0.650 237 G HN 0.215 nan 8.290 nan 0.000 0.527 238 D N 1.235 121.608 120.400 -0.046 0.000 2.382 238 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 238 D C 1.332 177.581 176.300 -0.086 0.000 1.146 238 D CA 0.766 54.726 54.000 -0.068 0.000 0.897 238 D CB 1.160 41.910 40.800 -0.085 0.000 1.197 238 D HN 0.589 nan 8.370 nan 0.000 0.432 239 S N 0.732 116.375 115.700 -0.096 0.000 2.600 239 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 239 S C 1.189 175.683 174.600 -0.177 0.000 1.325 239 S CA -0.790 57.341 58.200 -0.114 0.000 1.002 239 S CB 0.811 63.950 63.200 -0.102 0.000 0.921 239 S HN 0.398 nan 8.310 nan 0.000 0.554 240 L N 1.545 122.653 121.223 -0.193 0.000 2.012 240 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 240 L C -1.621 174.970 176.870 -0.464 0.000 1.073 240 L CA 1.692 56.371 54.840 -0.268 0.000 0.748 240 L CB -1.628 40.313 42.059 -0.196 0.000 0.891 240 L HN 0.580 nan 8.230 nan 0.000 0.431 244 L N 0.844 121.943 121.223 -0.206 0.000 2.042 244 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 244 L C 2.002 178.845 176.870 -0.045 0.000 1.076 244 L CA 1.962 56.737 54.840 -0.107 0.000 0.749 244 L CB -0.557 41.435 42.059 -0.111 0.000 0.893 244 L HN 0.399 nan 8.230 nan 0.000 0.432 245 D N -0.135 120.216 120.400 -0.082 0.000 2.097 245 D HA -0.139 4.500 4.640 -0.000 0.000 0.195 245 D C 2.370 178.668 176.300 -0.003 0.000 0.989 245 D CA 1.158 55.142 54.000 -0.027 0.000 0.827 245 D CB -0.110 40.659 40.800 -0.053 0.000 0.966 245 D HN 0.252 nan 8.370 nan 0.000 0.456 246 R N 0.684 121.153 120.500 -0.051 0.000 2.066 246 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 246 R C 2.336 178.628 176.300 -0.013 0.000 1.131 246 R CA 1.236 57.311 56.100 -0.040 0.000 0.955 246 R CB -0.307 29.934 30.300 -0.098 0.000 0.851 246 R HN 0.092 nan 8.270 nan 0.000 0.432 247 A N 0.982 123.747 122.820 -0.092 0.000 1.877 247 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 247 A C 2.339 180.029 177.584 0.177 0.000 1.186 247 A CA 2.217 54.198 52.037 -0.095 0.000 0.620 247 A CB -1.124 17.548 19.000 -0.547 0.000 0.822 247 A HN 0.525 nan 8.150 nan 0.000 0.443 248 T N -2.687 112.013 114.554 0.243 0.000 2.746 248 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 248 T C 1.871 176.730 174.700 0.265 0.000 1.039 248 T CA 1.442 63.758 62.100 0.361 0.000 1.142 248 T CB -0.382 68.683 68.868 0.328 0.000 0.866 248 T HN 0.406 nan 8.240 nan 0.000 0.444 249 Q N -0.014 119.891 119.800 0.175 0.000 2.119 249 Q HA 0.040 4.379 4.340 -0.000 0.000 0.201 249 Q C 2.008 178.067 176.000 0.099 0.000 0.972 249 Q CA 1.035 56.912 55.803 0.124 0.000 0.847 249 Q CB -0.640 28.153 28.738 0.093 0.000 0.903 249 Q HN 0.627 nan 8.270 nan 0.000 0.433 250 F N 1.235 121.168 119.950 -0.028 0.000 2.075 250 F HA -0.181 4.345 4.527 -0.000 0.000 0.297 250 F C 2.115 177.843 175.800 -0.119 0.000 1.113 250 F CA 1.122 59.083 58.000 -0.065 0.000 1.218 250 F CB -0.285 38.678 39.000 -0.062 0.000 0.984 250 F HN -0.047 nan 8.300 nan 0.000 0.472 251 I N -0.510 120.022 120.570 -0.062 0.000 2.226 251 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 251 I C 2.334 178.093 176.117 -0.596 0.000 1.100 251 I CA 0.908 61.999 61.300 -0.349 0.000 1.374 251 I CB -0.570 37.259 38.000 -0.284 0.000 1.057 251 I HN 0.227 nan 8.210 nan 0.000 0.413 252 L N 0.818 121.795 121.223 -0.410 0.000 1.990 252 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 252 L C 2.497 179.176 176.870 -0.317 0.000 1.072 252 L CA 1.994 56.675 54.840 -0.265 0.000 0.755 252 L CB -0.789 41.305 42.059 0.059 0.000 0.889 252 L HN 0.250 nan 8.230 nan 0.000 0.432 253 Q N -0.763 118.865 119.800 -0.286 0.000 2.050 253 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 253 Q C 2.112 177.852 176.000 -0.434 0.000 0.980 253 Q CA 1.513 57.132 55.803 -0.307 0.000 0.840 253 Q CB -0.674 27.913 28.738 -0.253 0.000 0.898 253 Q HN 0.713 nan 8.270 nan 0.000 0.424 254 G N 0.658 109.120 108.800 -0.563 0.000 2.432 254 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 254 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 254 G C 1.376 175.905 174.900 -0.618 0.000 1.135 254 G CA 0.620 45.374 45.100 -0.576 0.000 0.767 254 G HN 0.226 nan 8.290 nan 0.000 0.550 255 I N -0.246 119.885 120.570 -0.731 0.000 2.277 255 I HA -0.048 4.122 4.170 -0.000 0.000 0.243 255 I C 2.966 178.409 176.117 -1.123 0.000 1.094 255 I CA 0.600 61.327 61.300 -0.956 0.000 1.393 255 I CB -0.162 37.298 38.000 -0.900 0.000 1.078 255 I HN 0.058 nan 8.210 nan 0.000 0.417 256 R N 0.916 120.875 120.500 -0.901 0.000 2.152 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 256 R C 2.330 178.268 176.300 -0.605 0.000 1.117 256 R CA 1.233 56.788 56.100 -0.909 0.000 0.981 256 R CB -0.389 29.694 30.300 -0.362 0.000 0.870 256 R HN 0.336 nan 8.270 nan 0.000 0.451 257 A N 0.804 123.342 122.820 -0.470 0.000 2.125 257 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 257 A C 2.100 179.494 177.584 -0.316 0.000 1.156 257 A CA 1.801 53.655 52.037 -0.305 0.000 0.671 257 A CB -0.609 18.230 19.000 -0.269 0.000 0.794 257 A HN 0.471 nan 8.150 nan 0.000 0.459 258 T N -3.682 110.558 114.554 -0.524 0.000 3.100 258 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 258 T C 0.195 174.865 174.700 -0.051 0.000 1.118 258 T CA -0.272 61.490 62.100 -0.563 0.000 1.058 258 T CB -0.451 67.819 68.868 -0.997 0.000 0.953 258 T HN 0.041 nan 8.240 nan 0.000 0.515 259 F N 1.688 121.592 119.950 -0.076 0.000 2.389 259 F HA 0.614 5.141 4.527 -0.000 0.000 0.337 259 F C 1.754 177.572 175.800 0.031 0.000 1.112 259 F CA -0.569 57.428 58.000 -0.004 0.000 1.192 259 F CB 0.685 39.673 39.000 -0.019 0.000 1.185 259 F HN 0.283 nan 8.300 nan 0.000 0.552 260 G N 1.318 110.203 108.800 0.142 0.000 2.231 260 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 260 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 260 G C -0.629 173.972 174.900 -0.498 0.000 0.996 260 G CA -0.377 44.608 45.100 -0.192 0.000 0.645 260 G HN 0.553 nan 8.290 nan 0.000 0.498 261 Y N -0.441 119.928 120.300 0.116 0.000 2.644 261 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 261 Y C 0.410 176.403 175.900 0.156 0.000 1.119 261 Y CA -0.411 57.758 58.100 0.115 0.000 1.060 261 Y CB 0.374 38.902 38.460 0.114 0.000 1.294 261 Y HN 0.383 nan 8.280 nan 0.000 0.472 262 E N 0.678 121.060 120.200 0.304 0.000 2.585 262 E HA 0.210 4.560 4.350 -0.000 0.000 0.252 262 E C -1.954 174.836 176.600 0.317 0.000 0.981 262 E CA 0.445 56.987 56.400 0.237 0.000 0.943 262 E CB -0.101 29.694 29.700 0.159 0.000 0.923 262 E HN 0.532 nan 8.360 nan 0.000 0.486 263 Y N 1.705 122.096 120.300 0.151 0.000 2.457 263 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 263 Y C -0.867 175.107 175.900 0.123 0.000 0.994 263 Y CA -1.383 56.809 58.100 0.154 0.000 1.031 263 Y CB 2.576 41.163 38.460 0.212 0.000 1.246 263 Y HN 0.559 nan 8.280 nan 0.000 0.449 264 D N 4.138 124.265 120.400 -0.454 0.000 2.441 264 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 264 D C 0.186 176.316 176.300 -0.283 0.000 1.156 264 D CA 0.144 53.983 54.000 -0.269 0.000 0.896 264 D CB 0.390 41.070 40.800 -0.201 0.000 1.028 264 D HN 0.630 nan 8.370 nan 0.000 0.509 265 N N 2.794 121.507 118.700 0.021 0.000 2.348 265 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 265 N C 1.387 176.921 175.510 0.040 0.000 1.019 265 N CA 0.558 53.693 53.050 0.142 0.000 0.880 265 N CB -0.002 38.385 38.487 -0.166 0.000 0.965 265 N HN 0.479 nan 8.380 nan 0.000 0.437 266 R N 0.838 121.292 120.500 -0.076 0.000 2.200 266 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 266 R C 1.304 177.629 176.300 0.042 0.000 1.127 266 R CA 0.810 56.824 56.100 -0.144 0.000 0.989 266 R CB -0.113 29.894 30.300 -0.488 0.000 0.869 266 R HN 0.463 nan 8.270 nan 0.000 0.459 267 E N 0.178 120.424 120.200 0.077 0.000 2.478 267 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 267 E C 0.787 177.535 176.600 0.246 0.000 1.046 267 E CA 0.289 56.785 56.400 0.161 0.000 0.870 267 E CB 0.216 29.928 29.700 0.020 0.000 0.818 267 E HN 0.431 nan 8.360 nan 0.000 0.527 268 G N 1.758 110.751 108.800 0.322 0.000 2.660 268 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.247 268 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.247 268 G C 0.033 175.149 174.900 0.360 0.000 1.328 268 G CA -0.405 44.896 45.100 0.334 0.000 0.884 268 G HN 0.286 nan 8.290 nan 0.000 0.531 269 I N -1.706 118.926 120.570 0.103 0.000 3.004 269 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 269 I C 0.886 176.966 176.117 -0.061 0.000 1.144 269 I CA -0.800 60.405 61.300 -0.159 0.000 1.353 269 I CB 0.584 38.394 38.000 -0.317 0.000 1.417 269 I HN 0.529 nan 8.210 nan 0.000 0.602 270 L N 4.345 125.465 121.223 -0.171 0.000 2.423 270 L HA 0.051 4.391 4.340 -0.000 0.000 0.249 270 L C 1.115 177.920 176.870 -0.108 0.000 1.276 270 L CA -0.292 54.498 54.840 -0.083 0.000 1.199 270 L CB 0.598 42.583 42.059 -0.124 0.000 1.407 270 L HN 0.774 nan 8.230 nan 0.000 0.410 271 L N 1.745 122.937 121.223 -0.053 0.000 1.997 271 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 271 L C 2.070 178.943 176.870 0.006 0.000 1.074 271 L CA 2.111 56.934 54.840 -0.028 0.000 0.763 271 L CB -0.132 41.962 42.059 0.058 0.000 0.890 271 L HN 0.438 nan 8.230 nan 0.000 0.434 272 E N -0.941 119.275 120.200 0.027 0.000 2.204 272 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 272 E C 2.284 178.919 176.600 0.058 0.000 0.989 272 E CA 1.109 57.539 56.400 0.051 0.000 0.824 272 E CB -0.226 29.506 29.700 0.053 0.000 0.756 272 E HN 0.282 nan 8.360 nan 0.000 0.477 273 K N 0.191 120.598 120.400 0.012 0.000 2.211 273 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 273 K C 1.736 178.331 176.600 -0.007 0.000 1.050 273 K CA 1.076 57.363 56.287 -0.001 0.000 0.945 273 K CB -0.261 32.212 32.500 -0.045 0.000 0.732 273 K HN 0.287 nan 8.250 nan 0.000 0.451 274 V N -2.485 117.397 119.914 -0.054 0.000 3.477 274 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 274 V C 1.746 177.914 176.094 0.124 0.000 1.433 274 V CA 0.310 62.569 62.300 -0.069 0.000 1.052 274 V CB 0.123 31.742 31.823 -0.340 0.000 0.895 274 V HN 0.198 nan 8.190 nan 0.000 0.438 275 L N 1.238 122.553 121.223 0.153 0.000 2.081 275 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 275 L C 2.531 179.408 176.870 0.012 0.000 1.080 275 L CA 2.177 57.115 54.840 0.164 0.000 0.754 275 L CB -1.072 40.974 42.059 -0.021 0.000 0.893 275 L HN 0.478 nan 8.230 nan 0.000 0.433 276 H N -0.896 118.235 119.070 0.102 0.000 2.559 276 H HA 0.061 4.617 4.556 -0.000 0.000 0.273 276 H C 1.256 176.626 175.328 0.069 0.000 1.000 276 H CA 0.689 56.774 56.048 0.061 0.000 1.195 276 H CB -0.042 29.738 29.762 0.031 0.000 1.368 276 H HN 0.456 nan 8.280 nan 0.000 0.592 277 N N 0.738 119.552 118.700 0.190 0.000 2.512 277 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 277 N C 1.961 177.549 175.510 0.129 0.000 1.073 277 N CA 0.121 53.263 53.050 0.153 0.000 0.911 277 N CB -0.131 38.447 38.487 0.152 0.000 0.964 277 N HN 0.357 nan 8.380 nan 0.000 0.447 278 L N 0.546 121.823 121.223 0.091 0.000 2.187 278 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 278 L C 0.606 177.455 176.870 -0.034 0.000 1.100 278 L CA 0.835 55.649 54.840 -0.043 0.000 0.765 278 L CB -0.409 41.533 42.059 -0.195 0.000 0.904 278 L HN 0.249 nan 8.230 nan 0.000 0.437 282 I N 1.342 121.915 120.570 0.005 0.000 2.648 282 I HA 0.632 4.802 4.170 -0.000 0.000 0.304 282 I C 0.908 177.031 176.117 0.009 0.000 1.009 282 I CA 0.101 61.408 61.300 0.011 0.000 1.114 282 I CB 1.723 39.731 38.000 0.013 0.000 1.293 282 I HN 0.640 nan 8.210 nan 0.000 0.449 286 S N 0.820 116.578 115.700 0.097 0.000 2.576 286 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 286 S C -0.258 174.538 174.600 0.326 0.000 1.339 286 S CA 0.476 58.736 58.200 0.100 0.000 1.039 286 S CB 0.248 63.392 63.200 -0.092 0.000 0.902 286 S HN 1.479 nan 8.310 nan 0.000 0.516 287 Y N -1.563 118.934 120.300 0.328 0.000 2.609 287 Y HA 0.656 5.206 4.550 -0.000 0.000 0.342 287 Y C -0.501 175.608 175.900 0.348 0.000 1.058 287 Y CA -1.474 56.850 58.100 0.374 0.000 1.055 287 Y CB 0.676 39.233 38.460 0.161 0.000 1.292 287 Y HN 0.640 nan 8.280 nan 0.000 0.476 288 E N 1.898 122.221 120.200 0.204 0.000 2.338 288 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 288 E C -1.141 175.431 176.600 -0.046 0.000 1.029 288 E CA -0.483 55.754 56.400 -0.272 0.000 0.872 288 E CB 0.932 30.384 29.700 -0.414 0.000 1.015 288 E HN 0.599 nan 8.360 nan 0.000 0.417 289 L N 5.183 126.343 121.223 -0.106 0.000 2.265 289 L HA 0.302 4.642 4.340 -0.000 0.000 0.288 289 L C 0.160 176.997 176.870 -0.054 0.000 1.058 289 L CA -0.344 54.483 54.840 -0.022 0.000 0.809 289 L CB 0.324 42.377 42.059 -0.010 0.000 1.179 289 L HN 0.365 nan 8.230 nan 0.000 0.429 290 I N 0.000 120.549 120.570 -0.035 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 290 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494