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 3jqd_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XXKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.535 176.600 -0.108 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 3 A N 4.627 127.366 122.820 -0.135 0.000 2.363 3 A HA 0.614 5.316 4.320 0.637 0.000 0.270 3 A C -2.253 175.184 177.584 -0.244 0.000 1.121 3 A CA -1.049 50.859 52.037 -0.214 0.000 0.800 3 A CB 0.201 19.062 19.000 -0.230 0.000 1.052 3 A HN 0.388 nan 8.150 nan 0.000 0.493 4 P HA 0.414 nan 4.420 nan 0.000 0.273 4 P C -0.502 176.679 177.300 -0.199 0.000 1.250 4 P CA -0.035 62.893 63.100 -0.287 0.000 0.793 4 P CB 0.993 32.426 31.700 -0.445 0.000 1.011 5 A N 0.099 122.911 122.820 -0.014 0.000 2.401 5 A HA 0.764 5.466 4.320 0.637 0.000 0.310 5 A C -0.958 176.745 177.584 0.199 0.000 1.075 5 A CA -0.606 51.444 52.037 0.021 0.000 0.746 5 A CB 1.488 20.466 19.000 -0.036 0.000 1.277 5 A HN 0.614 nan 8.150 nan 0.000 0.425 6 A N 0.794 123.703 122.820 0.148 0.000 2.435 6 A HA 0.709 5.412 4.320 0.637 0.000 0.304 6 A C -1.090 176.551 177.584 0.096 0.000 1.064 6 A CA -0.471 51.609 52.037 0.072 0.000 0.727 6 A CB 1.458 20.378 19.000 -0.134 0.000 1.284 6 A HN 1.191 nan 8.150 nan 0.000 0.415 7 V N 1.998 121.966 119.914 0.089 0.000 2.398 7 V HA 0.480 4.983 4.120 0.637 0.000 0.286 7 V C -0.466 175.652 176.094 0.040 0.000 1.026 7 V CA -0.378 61.980 62.300 0.097 0.000 0.868 7 V CB 1.446 33.336 31.823 0.112 0.000 0.982 7 V HN 0.637 nan 8.190 nan 0.000 0.443 8 V N 4.282 124.235 119.914 0.066 0.000 2.378 8 V HA 0.417 4.920 4.120 0.637 0.000 0.288 8 V C 0.408 176.568 176.094 0.110 0.000 1.016 8 V CA -0.586 61.743 62.300 0.049 0.000 0.840 8 V CB 2.009 33.855 31.823 0.038 0.000 0.994 8 V HN 1.002 nan 8.190 nan 0.000 0.431 9 T N 0.856 115.456 114.554 0.076 0.000 2.910 9 T HA 0.528 5.260 4.350 0.637 0.000 0.293 9 T C 1.037 175.881 174.700 0.240 0.000 1.015 9 T CA 0.369 62.561 62.100 0.154 0.000 1.094 9 T CB 1.330 70.157 68.868 -0.067 0.000 0.968 9 T HN 1.949 nan 8.240 nan 0.000 0.521 10 G N 1.155 110.218 108.800 0.439 0.000 2.323 10 G HA2 -0.035 4.308 3.960 0.637 0.000 0.292 10 G HA3 -0.035 4.308 3.960 0.637 0.000 0.292 10 G C 0.667 175.657 174.900 0.149 0.000 1.040 10 G CA 0.011 45.256 45.100 0.241 0.000 0.942 10 G HN 1.547 nan 8.290 nan 0.000 0.506 11 A N -1.000 121.910 122.820 0.150 0.000 2.275 11 A HA 0.709 5.412 4.320 0.637 0.000 0.212 11 A C 2.360 179.980 177.584 0.059 0.000 1.201 11 A CA 1.296 53.390 52.037 0.095 0.000 0.843 11 A CB -0.105 18.957 19.000 0.103 0.000 0.873 11 A HN 1.711 nan 8.150 nan 0.000 0.492 12 A N -0.066 122.789 122.820 0.058 0.000 1.968 12 A HA 0.134 4.837 4.320 0.637 0.000 0.217 12 A C 1.092 178.675 177.584 -0.002 0.000 1.169 12 A CA 0.988 53.028 52.037 0.005 0.000 0.638 12 A CB 0.061 19.050 19.000 -0.018 0.000 0.812 12 A HN 0.433 nan 8.150 nan 0.000 0.446 13 K N -2.300 118.112 120.400 0.019 0.000 2.480 13 K HA 0.592 5.295 4.320 0.637 0.000 0.258 13 K C -0.047 176.560 176.600 0.013 0.000 0.990 13 K CA -0.992 55.302 56.287 0.011 0.000 0.857 13 K CB 2.133 34.643 32.500 0.016 0.000 1.384 13 K HN 0.269 nan 8.250 nan 0.000 0.446 14 R N -0.345 120.157 120.500 0.003 0.000 3.923 14 R HA -0.313 4.410 4.340 0.637 0.000 0.400 14 R C 1.530 177.827 176.300 -0.006 0.000 0.241 14 R CA 1.610 57.708 56.100 -0.003 0.000 1.284 14 R CB -1.556 28.742 30.300 -0.003 0.000 1.006 14 R HN 0.632 nan 8.270 nan 0.000 0.559 15 I N 0.446 121.009 120.570 -0.011 0.000 2.252 15 I HA -0.176 4.376 4.170 0.637 0.000 0.245 15 I C 2.534 178.648 176.117 -0.005 0.000 1.102 15 I CA 1.813 63.104 61.300 -0.015 0.000 1.385 15 I CB -0.728 37.255 38.000 -0.029 0.000 1.064 15 I HN 0.775 nan 8.210 nan 0.000 0.414 16 G N 0.703 109.508 108.800 0.009 0.000 2.440 16 G HA2 -0.293 4.050 3.960 0.637 0.000 0.218 16 G HA3 -0.293 4.050 3.960 0.637 0.000 0.218 16 G C 1.803 176.714 174.900 0.018 0.000 1.154 16 G CA 0.704 45.816 45.100 0.021 0.000 0.767 16 G HN 0.280 nan 8.290 nan 0.000 0.552 17 R N 0.493 121.001 120.500 0.015 0.000 2.073 17 R HA -0.009 4.714 4.340 0.637 0.000 0.234 17 R C 2.902 179.204 176.300 0.002 0.000 1.134 17 R CA 1.490 57.594 56.100 0.007 0.000 0.952 17 R CB -0.407 29.892 30.300 -0.000 0.000 0.850 17 R HN 0.297 nan 8.270 nan 0.000 0.433 18 A N 0.951 123.770 122.820 -0.001 0.000 1.933 18 A HA -0.135 4.568 4.320 0.637 0.000 0.218 18 A C 2.132 179.716 177.584 -0.001 0.000 1.175 18 A CA 1.337 53.373 52.037 -0.001 0.000 0.628 18 A CB -0.452 18.546 19.000 -0.005 0.000 0.814 18 A HN 0.359 nan 8.150 nan 0.000 0.444 19 I N -0.315 120.252 120.570 -0.006 0.000 2.179 19 I HA -0.273 4.279 4.170 0.637 0.000 0.242 19 I C 3.006 179.114 176.117 -0.015 0.000 1.088 19 I CA 1.077 62.366 61.300 -0.017 0.000 1.357 19 I CB -0.434 37.550 38.000 -0.027 0.000 1.051 19 I HN 0.349 nan 8.210 nan 0.000 0.409 20 A N 0.518 123.338 122.820 0.000 0.000 1.883 20 A HA -0.171 4.532 4.320 0.637 0.000 0.217 20 A C 2.446 180.053 177.584 0.040 0.000 1.186 20 A CA 1.963 54.010 52.037 0.016 0.000 0.624 20 A CB -1.048 17.968 19.000 0.026 0.000 0.822 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 V N -0.100 119.830 119.914 0.027 0.000 2.343 21 V HA -0.259 4.244 4.120 0.637 0.000 0.247 21 V C 2.537 178.678 176.094 0.077 0.000 1.051 21 V CA 2.426 64.751 62.300 0.042 0.000 1.036 21 V CB -0.602 31.230 31.823 0.015 0.000 0.654 21 V HN 0.630 nan 8.190 nan 0.000 0.451 22 K N -0.386 120.040 120.400 0.045 0.000 2.097 22 K HA -0.077 4.626 4.320 0.637 0.000 0.205 22 K C 2.132 178.763 176.600 0.052 0.000 1.050 22 K CA 1.151 57.463 56.287 0.043 0.000 0.938 22 K CB -0.159 32.353 32.500 0.020 0.000 0.718 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 L N 0.081 121.316 121.223 0.020 0.000 2.042 23 L HA -0.250 4.473 4.340 0.637 0.000 0.210 23 L C 2.735 179.697 176.870 0.152 0.000 1.076 23 L CA 1.402 56.237 54.840 -0.009 0.000 0.749 23 L CB -0.669 41.278 42.059 -0.187 0.000 0.893 23 L HN 0.426 nan 8.230 nan 0.000 0.432 24 H N 0.371 119.472 119.070 0.052 0.000 2.353 24 H HA -0.173 4.764 4.556 0.635 0.000 0.300 24 H C 2.191 177.550 175.328 0.051 0.000 1.090 24 H CA 1.859 57.941 56.048 0.056 0.000 1.327 24 H CB 0.218 29.995 29.762 0.026 0.000 1.383 24 H HN 0.446 nan 8.280 nan 0.000 0.508 25 Q N -0.467 119.415 119.800 0.137 0.000 2.170 25 Q HA -0.092 4.630 4.340 0.637 0.000 0.203 25 Q C 2.085 178.099 176.000 0.024 0.000 0.976 25 Q CA 1.894 57.738 55.803 0.069 0.000 0.858 25 Q CB 0.108 28.894 28.738 0.079 0.000 0.907 25 Q HN 0.413 nan 8.270 nan 0.000 0.433 26 T N -1.284 113.309 114.554 0.064 0.000 3.035 26 T HA 0.029 4.762 4.350 0.637 0.000 0.268 26 T C 1.180 175.891 174.700 0.020 0.000 1.109 26 T CA 1.057 63.204 62.100 0.079 0.000 1.119 26 T CB 0.159 69.129 68.868 0.170 0.000 0.900 26 T HN 0.605 nan 8.240 nan 0.000 0.503 27 G N -0.342 108.435 108.800 -0.039 0.000 2.227 27 G HA2 -0.146 4.196 3.960 0.637 0.000 0.168 27 G HA3 -0.146 4.196 3.960 0.637 0.000 0.168 27 G C -0.137 174.615 174.900 -0.246 0.000 1.006 27 G CA -0.814 44.178 45.100 -0.179 0.000 0.684 27 G HN 0.446 nan 8.290 nan 0.000 0.489 28 Y N 1.479 121.662 120.300 -0.194 0.000 2.336 28 Y HA 0.603 5.537 4.550 0.639 0.000 0.331 28 Y C 1.467 177.216 175.900 -0.252 0.000 1.211 28 Y CA -0.085 57.902 58.100 -0.188 0.000 1.346 28 Y CB 0.567 38.962 38.460 -0.108 0.000 1.271 28 Y HN 0.067 nan 8.280 nan 0.000 0.538 29 R N 1.635 122.010 120.500 -0.209 0.000 2.410 29 R HA 0.583 5.306 4.340 0.637 0.000 0.288 29 R C -1.153 174.958 176.300 -0.315 0.000 1.051 29 R CA -0.870 54.947 56.100 -0.471 0.000 1.021 29 R CB 1.033 30.598 30.300 -1.225 0.000 1.032 29 R HN 0.509 nan 8.270 nan 0.000 0.481 30 V N -0.691 119.168 119.914 -0.092 0.000 2.656 30 V HA 0.482 4.984 4.120 0.637 0.000 0.307 30 V C -0.299 175.986 176.094 0.318 0.000 1.051 30 V CA -1.013 61.362 62.300 0.125 0.000 0.893 30 V CB 1.998 33.899 31.823 0.130 0.000 0.999 30 V HN 0.394 nan 8.190 nan 0.000 0.426 31 V N 5.935 126.037 119.914 0.313 0.000 2.385 31 V HA 0.415 4.918 4.120 0.637 0.000 0.269 31 V C 0.221 176.438 176.094 0.205 0.000 1.043 31 V CA -0.136 62.331 62.300 0.279 0.000 0.906 31 V CB 1.142 33.113 31.823 0.246 0.000 0.995 31 V HN 0.797 nan 8.190 nan 0.000 0.467 32 I N 5.966 126.652 120.570 0.193 0.000 2.282 32 I HA 0.235 4.787 4.170 0.637 0.000 0.290 32 I C 0.553 176.814 176.117 0.240 0.000 1.090 32 I CA -0.155 61.250 61.300 0.176 0.000 1.231 32 I CB 0.036 38.108 38.000 0.120 0.000 1.434 32 I HN 0.659 nan 8.210 nan 0.000 0.487 33 H N 7.976 127.139 119.070 0.155 0.000 2.562 33 H HA 0.305 5.243 4.556 0.636 0.000 0.352 33 H C -1.426 174.041 175.328 0.232 0.000 1.125 33 H CA -0.017 56.120 56.048 0.149 0.000 1.379 33 H CB 1.188 30.993 29.762 0.072 0.000 1.464 33 H HN 0.572 nan 8.280 nan 0.000 0.563 34 Y N 1.834 121.621 120.300 -0.856 0.000 2.670 34 Y HA 0.252 5.183 4.550 0.636 0.000 0.334 34 Y C 0.061 175.660 175.900 -0.503 0.000 1.185 34 Y CA -0.897 56.878 58.100 -0.543 0.000 1.053 34 Y CB 1.130 39.472 38.460 -0.196 0.000 1.298 34 Y HN 0.694 nan 8.280 nan 0.000 0.459 35 H N 0.057 118.988 119.070 -0.231 0.000 2.311 35 H HA 0.279 5.217 4.556 0.637 0.000 0.289 35 H C 0.021 175.364 175.328 0.025 0.000 1.022 35 H CA 0.468 56.421 56.048 -0.160 0.000 1.416 35 H CB 0.674 30.435 29.762 -0.000 0.000 1.480 35 H HN 0.731 nan 8.280 nan 0.000 0.609 36 N N 0.309 118.974 118.700 -0.059 0.000 2.348 36 N HA 0.041 5.163 4.740 0.637 0.000 0.183 36 N C 0.027 175.585 175.510 0.080 0.000 1.094 36 N CA 0.187 53.183 53.050 -0.090 0.000 0.885 36 N CB 0.830 39.212 38.487 -0.176 0.000 1.065 36 N HN 0.013 nan 8.380 nan 0.000 0.472 37 S N 1.330 117.115 115.700 0.141 0.000 4.120 37 S HA 0.324 5.176 4.470 0.637 0.000 0.196 37 S C 1.313 175.748 174.600 -0.275 0.000 1.447 37 S CA -0.352 57.841 58.200 -0.013 0.000 0.939 37 S CB 0.292 63.490 63.200 -0.003 0.000 1.496 37 S HN 0.316 nan 8.310 nan 0.000 0.460 38 A N 2.098 124.749 122.820 -0.282 0.000 1.873 38 A HA -0.100 4.603 4.320 0.637 0.000 0.215 38 A C 2.014 179.346 177.584 -0.419 0.000 1.186 38 A CA 1.045 52.731 52.037 -0.585 0.000 0.616 38 A CB -0.273 18.647 19.000 -0.132 0.000 0.823 38 A HN 0.608 nan 8.150 nan 0.000 0.442 39 E N -0.296 119.773 120.200 -0.219 0.000 2.072 39 E HA -0.094 4.638 4.350 0.637 0.000 0.191 39 E C 2.302 178.809 176.600 -0.156 0.000 0.985 39 E CA 0.911 57.219 56.400 -0.152 0.000 0.801 39 E CB -0.262 29.384 29.700 -0.091 0.000 0.750 39 E HN 0.606 nan 8.360 nan 0.000 0.452 40 A N 1.373 124.099 122.820 -0.157 0.000 1.930 40 A HA -0.066 4.637 4.320 0.637 0.000 0.217 40 A C 2.347 179.839 177.584 -0.154 0.000 1.175 40 A CA 1.543 53.506 52.037 -0.124 0.000 0.627 40 A CB -0.476 18.470 19.000 -0.089 0.000 0.815 40 A HN 0.285 nan 8.150 nan 0.000 0.443 41 A N -0.541 122.120 122.820 -0.265 0.000 1.898 41 A HA 0.040 4.742 4.320 0.637 0.000 0.216 41 A C 2.201 179.667 177.584 -0.197 0.000 1.181 41 A CA 1.684 53.558 52.037 -0.272 0.000 0.620 41 A CB -0.852 17.801 19.000 -0.578 0.000 0.819 41 A HN 0.367 nan 8.150 nan 0.000 0.442 42 V N -0.447 119.333 119.914 -0.225 0.000 2.358 42 V HA -0.199 4.303 4.120 0.637 0.000 0.246 42 V C 2.782 178.824 176.094 -0.086 0.000 1.047 42 V CA 2.229 64.452 62.300 -0.128 0.000 1.035 42 V CB -0.777 30.974 31.823 -0.119 0.000 0.658 42 V HN 0.645 nan 8.190 nan 0.000 0.452 43 S N -0.167 115.478 115.700 -0.092 0.000 2.370 43 S HA -0.200 4.653 4.470 0.637 0.000 0.226 43 S C 1.945 176.509 174.600 -0.061 0.000 1.033 43 S CA 1.964 60.124 58.200 -0.066 0.000 1.011 43 S CB -0.335 62.827 63.200 -0.064 0.000 0.852 43 S HN 0.424 nan 8.310 nan 0.000 0.457 44 L N 1.831 123.013 121.223 -0.068 0.000 2.017 44 L HA 0.131 4.853 4.340 0.637 0.000 0.208 44 L C 2.506 179.334 176.870 -0.070 0.000 1.073 44 L CA 2.163 56.965 54.840 -0.064 0.000 0.745 44 L CB -1.301 40.725 42.059 -0.055 0.000 0.894 44 L HN 0.314 nan 8.230 nan 0.000 0.432 45 A N -0.819 121.970 122.820 -0.052 0.000 1.933 45 A HA -0.223 4.480 4.320 0.637 0.000 0.218 45 A C 1.961 179.524 177.584 -0.034 0.000 1.175 45 A CA 1.869 53.887 52.037 -0.031 0.000 0.628 45 A CB -0.842 18.159 19.000 0.002 0.000 0.814 45 A HN 0.539 nan 8.150 nan 0.000 0.444 46 D N -0.561 119.818 120.400 -0.035 0.000 2.097 46 D HA -0.167 4.856 4.640 0.637 0.000 0.195 46 D C 1.907 178.186 176.300 -0.035 0.000 0.989 46 D CA 1.513 55.497 54.000 -0.027 0.000 0.827 46 D CB -0.399 40.384 40.800 -0.027 0.000 0.966 46 D HN 0.712 nan 8.370 nan 0.000 0.456 47 E N 0.295 120.463 120.200 -0.053 0.000 2.051 47 E HA -0.140 4.592 4.350 0.637 0.000 0.192 47 E C 2.292 178.837 176.600 -0.091 0.000 0.991 47 E CA 0.599 56.964 56.400 -0.058 0.000 0.799 47 E CB -0.066 29.598 29.700 -0.061 0.000 0.748 47 E HN 0.227 nan 8.360 nan 0.000 0.449 48 L N 0.893 122.010 121.223 -0.177 0.000 2.056 48 L HA -0.163 4.559 4.340 0.637 0.000 0.207 48 L C 2.312 179.096 176.870 -0.144 0.000 1.078 48 L CA 0.797 55.403 54.840 -0.390 0.000 0.749 48 L CB -0.557 41.093 42.059 -0.682 0.000 0.901 48 L HN 0.159 nan 8.230 nan 0.000 0.433 49 N N 0.489 119.163 118.700 -0.043 0.000 2.244 49 N HA -0.136 4.986 4.740 0.637 0.000 0.183 49 N C 1.751 177.286 175.510 0.042 0.000 1.016 49 N CA 1.033 54.108 53.050 0.041 0.000 0.866 49 N CB -0.042 38.471 38.487 0.043 0.000 0.980 49 N HN 0.352 nan 8.380 nan 0.000 0.430 50 K N 0.678 121.089 120.400 0.017 0.000 2.147 50 K HA -0.142 4.561 4.320 0.637 0.000 0.205 50 K C 1.790 178.413 176.600 0.038 0.000 1.049 50 K CA 0.964 57.263 56.287 0.021 0.000 0.936 50 K CB 0.064 32.568 32.500 0.006 0.000 0.722 50 K HN 0.071 nan 8.250 nan 0.000 0.446 51 E N 0.585 120.819 120.200 0.056 0.000 2.051 51 E HA -0.017 4.716 4.350 0.637 0.000 0.189 51 E C -0.175 176.493 176.600 0.112 0.000 0.979 51 E CA 1.041 57.498 56.400 0.094 0.000 0.803 51 E CB 0.440 30.230 29.700 0.150 0.000 0.761 51 E HN 0.003 nan 8.360 nan 0.000 0.451 52 R N 0.325 120.918 120.500 0.156 0.000 2.518 52 R HA 0.254 4.976 4.340 0.637 0.000 0.296 52 R C -0.984 175.386 176.300 0.117 0.000 1.080 52 R CA -0.229 55.940 56.100 0.115 0.000 0.922 52 R CB 1.781 32.131 30.300 0.084 0.000 1.184 52 R HN 0.130 nan 8.270 nan 0.000 0.445 53 S N 2.693 118.439 115.700 0.078 0.000 2.558 53 S HA 0.005 4.857 4.470 0.637 0.000 0.288 53 S C 0.579 175.238 174.600 0.099 0.000 1.318 53 S CA -0.289 57.957 58.200 0.077 0.000 1.056 53 S CB 0.388 63.620 63.200 0.054 0.000 0.853 53 S HN 0.769 nan 8.310 nan 0.000 0.505 54 N N 0.189 118.960 118.700 0.119 0.000 2.754 54 N HA -0.150 4.972 4.740 0.637 0.000 0.248 54 N C 0.528 176.195 175.510 0.262 0.000 1.093 54 N CA 1.375 54.527 53.050 0.169 0.000 0.699 54 N CB -2.182 36.384 38.487 0.132 0.000 1.016 54 N HN 1.056 nan 8.380 nan 0.000 0.552 55 T N -4.357 110.343 114.554 0.243 0.000 3.040 55 T HA 0.618 5.351 4.350 0.637 0.000 0.266 55 T C 0.373 175.230 174.700 0.261 0.000 1.005 55 T CA 0.423 62.638 62.100 0.193 0.000 0.906 55 T CB 0.840 69.822 68.868 0.190 0.000 1.082 55 T HN 0.509 nan 8.240 nan 0.000 0.531 56 A N 1.149 124.179 122.820 0.350 0.000 2.488 56 A HA 0.811 5.513 4.320 0.637 0.000 0.298 56 A C -0.699 177.053 177.584 0.280 0.000 1.044 56 A CA -0.666 51.565 52.037 0.323 0.000 0.693 56 A CB 1.841 20.911 19.000 0.117 0.000 1.272 56 A HN 1.022 nan 8.150 nan 0.000 0.402 57 V N -0.125 119.948 119.914 0.264 0.000 3.130 57 V HA 0.942 5.444 4.120 0.637 0.000 0.310 57 V C -0.097 176.078 176.094 0.136 0.000 1.158 57 V CA -0.453 61.922 62.300 0.125 0.000 1.029 57 V CB 1.198 33.026 31.823 0.008 0.000 1.057 57 V HN 1.811 nan 8.190 nan 0.000 0.436 58 V N -0.763 119.224 119.914 0.121 0.000 2.834 58 V HA 0.874 5.377 4.120 0.637 0.000 0.313 58 V C -0.110 176.097 176.094 0.189 0.000 1.060 58 V CA -0.408 62.004 62.300 0.186 0.000 0.989 58 V CB 1.274 33.222 31.823 0.207 0.000 1.041 58 V HN 1.580 nan 8.190 nan 0.000 0.459 59 C N 4.244 123.672 119.300 0.213 0.000 2.679 59 C HA 0.427 5.269 4.460 0.637 0.000 0.354 59 C C -0.468 174.471 174.990 -0.085 0.000 1.067 59 C CA -0.325 58.757 59.018 0.108 0.000 1.317 59 C CB 0.772 28.596 27.740 0.141 0.000 1.843 59 C HN 1.091 nan 8.230 nan 0.000 0.459 60 Q N 3.201 122.828 119.800 -0.287 0.000 2.288 60 Q HA 0.678 5.400 4.340 0.637 0.000 0.254 60 Q C -0.483 175.388 176.000 -0.215 0.000 0.932 60 Q CA 0.331 55.722 55.803 -0.687 0.000 0.902 60 Q CB 1.704 30.055 28.738 -0.645 0.000 1.203 60 Q HN 1.025 nan 8.270 nan 0.000 0.415 61 A N 3.768 126.519 122.820 -0.114 0.000 2.555 61 A HA 0.272 4.974 4.320 0.637 0.000 0.297 61 A C -1.465 176.222 177.584 0.173 0.000 1.060 61 A CA -0.800 51.306 52.037 0.114 0.000 0.710 61 A CB 1.281 20.388 19.000 0.178 0.000 1.282 61 A HN 0.680 nan 8.150 nan 0.000 0.399 62 D N 1.719 122.161 120.400 0.069 0.000 2.312 62 D HA 0.413 5.435 4.640 0.637 0.000 0.252 62 D C 0.342 176.579 176.300 -0.104 0.000 1.150 62 D CA 0.022 53.925 54.000 -0.162 0.000 0.870 62 D CB 0.845 41.602 40.800 -0.073 0.000 1.153 62 D HN 0.399 nan 8.370 nan 0.000 0.457 63 L N 2.854 123.988 121.223 -0.149 0.000 2.818 63 L HA 0.145 4.868 4.340 0.637 0.000 0.243 63 L C 0.679 177.511 176.870 -0.062 0.000 1.185 63 L CA -0.204 54.589 54.840 -0.079 0.000 0.988 63 L CB 0.170 42.188 42.059 -0.068 0.000 1.292 63 L HN 0.271 nan 8.230 nan 0.000 0.519 64 T N 0.634 115.141 114.554 -0.080 0.000 2.946 64 T HA -0.050 4.683 4.350 0.637 0.000 0.311 64 T C 0.464 175.159 174.700 -0.009 0.000 1.063 64 T CA 0.023 62.106 62.100 -0.029 0.000 1.139 64 T CB 0.422 69.280 68.868 -0.017 0.000 0.994 64 T HN 0.119 nan 8.240 nan 0.000 0.547 65 N N 1.918 120.621 118.700 0.005 0.000 2.458 65 N HA 0.245 5.367 4.740 0.637 0.000 0.258 65 N C -0.323 175.194 175.510 0.012 0.000 1.219 65 N CA 0.336 53.392 53.050 0.010 0.000 0.902 65 N CB 0.262 38.756 38.487 0.011 0.000 1.076 65 N HN 0.814 nan 8.380 nan 0.000 0.455 66 S N 1.304 117.012 115.700 0.013 0.000 2.636 66 S HA 0.276 5.128 4.470 0.637 0.000 0.266 66 S C 0.140 174.749 174.600 0.015 0.000 1.147 66 S CA -0.993 57.215 58.200 0.013 0.000 0.815 66 S CB 0.318 63.526 63.200 0.013 0.000 1.119 66 S HN 0.598 nan 8.310 nan 0.000 0.470 67 N N -0.355 118.353 118.700 0.014 0.000 2.520 67 N HA 0.002 5.124 4.740 0.637 0.000 0.185 67 N C 0.916 176.434 175.510 0.014 0.000 1.068 67 N CA 1.027 54.086 53.050 0.014 0.000 0.911 67 N CB -0.143 38.351 38.487 0.011 0.000 0.961 67 N HN 0.411 nan 8.380 nan 0.000 0.446 68 V N 0.454 120.375 119.914 0.012 0.000 3.660 68 V HA 0.016 4.519 4.120 0.637 0.000 0.276 68 V C 1.725 177.825 176.094 0.009 0.000 1.317 68 V CA 0.177 62.483 62.300 0.010 0.000 1.097 68 V CB 0.121 31.950 31.823 0.009 0.000 0.863 68 V HN 0.210 nan 8.190 nan 0.000 0.438 69 L N 1.994 123.224 121.223 0.011 0.000 2.043 69 L HA -0.066 4.657 4.340 0.637 0.000 0.212 69 L C -0.177 176.698 176.870 0.008 0.000 1.075 69 L CA 2.627 57.472 54.840 0.009 0.000 0.752 69 L CB -1.474 40.593 42.059 0.015 0.000 0.891 69 L HN 0.256 nan 8.230 nan 0.000 0.432 70 P HA -0.181 nan 4.420 nan 0.000 0.216 70 P C 1.504 178.799 177.300 -0.008 0.000 1.150 70 P CA 2.103 65.207 63.100 0.007 0.000 0.843 70 P CB -0.208 31.503 31.700 0.018 0.000 0.787 71 A N -0.929 121.889 122.820 -0.004 0.000 1.929 71 A HA -0.122 4.581 4.320 0.637 0.000 0.216 71 A C 2.335 179.915 177.584 -0.006 0.000 1.176 71 A CA 1.861 53.894 52.037 -0.007 0.000 0.628 71 A CB -1.420 17.578 19.000 -0.003 0.000 0.816 71 A HN 0.107 nan 8.150 nan 0.000 0.444 72 S N -0.760 114.937 115.700 -0.003 0.000 2.382 72 S HA -0.196 4.657 4.470 0.637 0.000 0.228 72 S C 1.902 176.495 174.600 -0.012 0.000 1.027 72 S CA 1.494 59.693 58.200 -0.003 0.000 0.991 72 S CB -0.630 62.569 63.200 -0.002 0.000 0.823 72 S HN 0.724 nan 8.310 nan 0.000 0.469 73 C N 1.188 120.475 119.300 -0.022 0.000 2.457 73 C HA 0.028 4.871 4.460 0.637 0.000 0.278 73 C C 2.673 177.653 174.990 -0.017 0.000 1.309 73 C CA 0.351 59.350 59.018 -0.033 0.000 1.735 73 C CB -1.093 26.622 27.740 -0.041 0.000 1.992 73 C HN 0.688 nan 8.230 nan 0.000 0.493 74 E N 1.228 121.417 120.200 -0.019 0.000 2.110 74 E HA -0.266 4.466 4.350 0.637 0.000 0.193 74 E C 2.004 178.604 176.600 -0.000 0.000 0.988 74 E CA 1.472 57.861 56.400 -0.018 0.000 0.804 74 E CB -0.088 29.593 29.700 -0.032 0.000 0.745 74 E HN 0.563 nan 8.360 nan 0.000 0.458 75 E N 0.632 120.835 120.200 0.004 0.000 2.150 75 E HA -0.126 4.607 4.350 0.637 0.000 0.193 75 E C 1.812 178.436 176.600 0.039 0.000 0.985 75 E CA 0.985 57.395 56.400 0.017 0.000 0.814 75 E CB -0.201 29.507 29.700 0.012 0.000 0.752 75 E HN 0.422 nan 8.360 nan 0.000 0.466 76 I N 0.271 120.864 120.570 0.038 0.000 2.179 76 I HA -0.239 4.314 4.170 0.637 0.000 0.242 76 I C 1.848 178.025 176.117 0.100 0.000 1.088 76 I CA 0.620 61.956 61.300 0.059 0.000 1.357 76 I CB -0.267 37.739 38.000 0.011 0.000 1.051 76 I HN 0.176 nan 8.210 nan 0.000 0.409 77 I N 0.888 121.524 120.570 0.110 0.000 2.226 77 I HA -0.256 4.296 4.170 0.637 0.000 0.245 77 I C 2.190 178.460 176.117 0.255 0.000 1.100 77 I CA 1.495 62.914 61.300 0.197 0.000 1.374 77 I CB -1.734 36.374 38.000 0.180 0.000 1.057 77 I HN 0.306 nan 8.210 nan 0.000 0.413 78 N N 1.105 119.887 118.700 0.138 0.000 2.094 78 N HA -0.155 4.967 4.740 0.637 0.000 0.191 78 N C 2.043 177.639 175.510 0.144 0.000 1.023 78 N CA 1.596 54.716 53.050 0.117 0.000 0.857 78 N CB -0.446 38.062 38.487 0.035 0.000 1.013 78 N HN 0.237 nan 8.380 nan 0.000 0.426 79 S N -0.151 115.610 115.700 0.101 0.000 2.382 79 S HA -0.135 4.717 4.470 0.637 0.000 0.228 79 S C 2.246 176.864 174.600 0.031 0.000 1.027 79 S CA 0.786 59.018 58.200 0.054 0.000 0.991 79 S CB -0.538 62.694 63.200 0.054 0.000 0.823 79 S HN 0.528 nan 8.310 nan 0.000 0.469 80 C N 0.801 120.166 119.300 0.107 0.000 2.432 80 C HA -0.060 4.783 4.460 0.637 0.000 0.277 80 C C 2.249 177.247 174.990 0.014 0.000 1.249 80 C CA 0.579 59.655 59.018 0.096 0.000 1.725 80 C CB -1.620 26.202 27.740 0.137 0.000 2.028 80 C HN 0.577 nan 8.230 nan 0.000 0.477 81 F N 0.996 120.964 119.950 0.030 0.000 2.134 81 F HA -0.055 4.855 4.527 0.639 0.000 0.299 81 F C 2.605 178.387 175.800 -0.030 0.000 1.097 81 F CA 2.026 60.033 58.000 0.012 0.000 1.264 81 F CB -0.667 38.329 39.000 -0.008 0.000 1.001 81 F HN 0.219 nan 8.300 nan 0.000 0.479 82 R N 0.615 121.185 120.500 0.117 0.000 2.096 82 R HA -0.208 4.515 4.340 0.637 0.000 0.240 82 R C 2.228 178.466 176.300 -0.102 0.000 1.139 82 R CA 1.685 57.790 56.100 0.009 0.000 0.952 82 R CB -0.533 29.760 30.300 -0.011 0.000 0.854 82 R HN 0.276 nan 8.270 nan 0.000 0.436 83 A N -0.420 122.236 122.820 -0.273 0.000 1.874 83 A HA 0.002 4.705 4.320 0.637 0.000 0.214 83 A C 1.563 178.802 177.584 -0.576 0.000 1.189 83 A CA 0.998 52.663 52.037 -0.619 0.000 0.615 83 A CB -0.165 18.118 19.000 -1.196 0.000 0.830 83 A HN 0.452 nan 8.150 nan 0.000 0.443 84 F N -2.102 117.842 119.950 -0.010 0.000 2.767 84 F HA 0.382 5.293 4.527 0.640 0.000 0.323 84 F C 1.696 177.454 175.800 -0.071 0.000 1.091 84 F CA 0.324 58.299 58.000 -0.041 0.000 1.192 84 F CB 0.756 39.722 39.000 -0.057 0.000 1.056 84 F HN 0.363 nan 8.300 nan 0.000 0.571 85 G N 2.158 110.995 108.800 0.063 0.000 2.168 85 G HA2 -0.304 4.039 3.960 0.637 0.000 0.263 85 G HA3 -0.304 4.039 3.960 0.637 0.000 0.263 85 G C 0.151 175.012 174.900 -0.064 0.000 0.977 85 G CA 0.459 45.596 45.100 0.063 0.000 0.659 85 G HN 0.542 nan 8.290 nan 0.000 0.533 86 R N -2.383 117.893 120.500 -0.374 0.000 2.690 86 R HA 0.639 5.361 4.340 0.637 0.000 0.269 86 R C -1.554 174.261 176.300 -0.808 0.000 1.037 86 R CA -0.461 55.260 56.100 -0.632 0.000 0.877 86 R CB 0.819 30.991 30.300 -0.213 0.000 1.255 86 R HN 0.685 nan 8.270 nan 0.000 0.467 87 C N 1.979 120.810 119.300 -0.783 0.000 2.571 87 C HA 0.418 5.261 4.460 0.637 0.000 0.343 87 C C -0.370 174.590 174.990 -0.051 0.000 1.082 87 C CA -0.307 58.517 59.018 -0.324 0.000 1.339 87 C CB 0.472 28.048 27.740 -0.274 0.000 1.893 87 C HN 1.034 nan 8.230 nan 0.000 0.445 88 D N 2.128 122.609 120.400 0.135 0.000 2.380 88 D HA 0.216 5.239 4.640 0.637 0.000 0.212 88 D C -0.020 176.526 176.300 0.409 0.000 1.021 88 D CA 0.618 54.764 54.000 0.243 0.000 0.884 88 D CB 0.592 41.505 40.800 0.188 0.000 1.001 88 D HN 0.368 nan 8.370 nan 0.000 0.506 89 V N 1.355 121.463 119.914 0.324 0.000 2.709 89 V HA 0.437 4.939 4.120 0.637 0.000 0.308 89 V C -1.446 174.643 176.094 -0.009 0.000 1.062 89 V CA -0.984 61.367 62.300 0.084 0.000 0.901 89 V CB 2.552 34.327 31.823 -0.080 0.000 1.003 89 V HN -0.032 nan 8.190 nan 0.000 0.425 90 L N 6.146 127.202 121.223 -0.279 0.000 2.356 90 L HA 0.798 5.521 4.340 0.637 0.000 0.277 90 L C -0.912 175.826 176.870 -0.220 0.000 0.996 90 L CA -0.146 54.537 54.840 -0.261 0.000 0.822 90 L CB 2.000 43.772 42.059 -0.478 0.000 1.256 90 L HN 0.418 nan 8.230 nan 0.000 0.413 91 V N 5.021 124.855 119.914 -0.134 0.000 2.350 91 V HA 0.459 4.961 4.120 0.637 0.000 0.285 91 V C -0.253 175.793 176.094 -0.080 0.000 1.014 91 V CA -0.695 61.540 62.300 -0.109 0.000 0.831 91 V CB 1.212 32.984 31.823 -0.086 0.000 1.000 91 V HN 0.721 nan 8.190 nan 0.000 0.433 92 N N 3.945 122.594 118.700 -0.086 0.000 2.555 92 N HA 0.133 5.256 4.740 0.637 0.000 0.244 92 N C 0.672 176.159 175.510 -0.039 0.000 1.114 92 N CA 0.116 53.127 53.050 -0.065 0.000 0.963 92 N CB 0.991 39.435 38.487 -0.071 0.000 1.276 92 N HN 0.793 nan 8.380 nan 0.000 0.510 93 N N 1.344 120.035 118.700 -0.015 0.000 2.516 93 N HA 0.077 5.200 4.740 0.637 0.000 0.197 93 N C 0.227 175.758 175.510 0.035 0.000 1.064 93 N CA -0.174 52.879 53.050 0.005 0.000 0.866 93 N CB 0.295 38.790 38.487 0.013 0.000 1.255 93 N HN 0.383 nan 8.380 nan 0.000 0.447 94 A N 0.246 123.101 122.820 0.059 0.000 2.561 94 A HA 0.406 5.109 4.320 0.637 0.000 0.234 94 A C 0.043 177.676 177.584 0.081 0.000 1.055 94 A CA 0.471 52.566 52.037 0.097 0.000 0.756 94 A CB -0.083 18.998 19.000 0.135 0.000 0.986 94 A HN 0.307 nan 8.150 nan 0.000 0.505 95 S N 0.589 116.357 115.700 0.112 0.000 2.584 95 S HA 0.567 5.419 4.470 0.637 0.000 0.280 95 S C -0.597 174.116 174.600 0.189 0.000 1.162 95 S CA 0.042 58.325 58.200 0.139 0.000 0.951 95 S CB 0.772 64.061 63.200 0.148 0.000 1.108 95 S HN 2.049 nan 8.310 nan 0.000 0.464 96 A N 3.696 126.631 122.820 0.192 0.000 2.331 96 A HA 0.797 5.500 4.320 0.637 0.000 0.283 96 A C -0.774 176.966 177.584 0.261 0.000 1.142 96 A CA -0.391 51.773 52.037 0.211 0.000 0.812 96 A CB 0.095 19.183 19.000 0.145 0.000 1.074 96 A HN 1.299 nan 8.150 nan 0.000 0.497 97 F N 4.126 124.102 119.950 0.044 0.000 2.941 97 F HA 0.572 5.485 4.527 0.643 0.000 0.359 97 F C -1.426 174.432 175.800 0.096 0.000 1.231 97 F CA -0.551 57.417 58.000 -0.053 0.000 1.089 97 F CB 0.997 39.920 39.000 -0.129 0.000 1.407 97 F HN 0.725 nan 8.300 nan 0.000 0.538 98 Y N 3.962 124.032 120.300 -0.383 0.000 2.641 98 Y HA 0.728 5.661 4.550 0.638 0.000 0.333 98 Y C -3.232 172.115 175.900 -0.922 0.000 1.174 98 Y CA -3.112 54.657 58.100 -0.552 0.000 1.057 98 Y CB 0.471 38.769 38.460 -0.270 0.000 1.322 98 Y HN 0.194 nan 8.280 nan 0.000 0.457 99 P HA 0.251 nan 4.420 nan 0.000 0.274 99 P C -0.446 176.625 177.300 -0.382 0.000 1.231 99 P CA -0.139 62.265 63.100 -1.161 0.000 0.790 99 P CB 1.266 32.444 31.700 -0.870 0.000 0.951 100 T N -1.415 112.961 114.554 -0.297 0.000 3.209 100 T HA 0.420 5.152 4.350 0.637 0.000 0.366 100 T C -2.834 171.823 174.700 -0.072 0.000 1.293 100 T CA -2.210 59.830 62.100 -0.100 0.000 1.417 100 T CB 0.024 68.865 68.868 -0.044 0.000 1.013 100 T HN 0.085 nan 8.240 nan 0.000 0.572 101 P HA 0.233 nan 4.420 nan 0.000 0.266 101 P C 0.933 178.227 177.300 -0.010 0.000 1.195 101 P CA -0.494 62.589 63.100 -0.028 0.000 0.768 101 P CB 0.813 32.497 31.700 -0.026 0.000 0.838 102 L N 1.530 122.755 121.223 0.003 0.000 2.156 102 L HA 0.001 4.723 4.340 0.637 0.000 0.208 102 L C 1.093 177.965 176.870 0.004 0.000 1.095 102 L CA 0.981 55.825 54.840 0.006 0.000 0.770 102 L CB -0.153 41.914 42.059 0.013 0.000 0.914 102 L HN 0.197 nan 8.230 nan 0.000 0.439 115 T N -1.545 113.006 114.554 -0.005 0.000 2.860 115 T HA 0.086 4.818 4.350 0.637 0.000 0.299 115 T C 1.220 175.931 174.700 0.018 0.000 1.045 115 T CA -0.585 61.517 62.100 0.004 0.000 1.071 115 T CB 1.383 70.255 68.868 0.007 0.000 0.985 115 T HN 0.306 nan 8.240 nan 0.000 0.537 116 V N 0.886 120.811 119.914 0.017 0.000 2.490 116 V HA -0.117 4.386 4.120 0.637 0.000 0.250 116 V C 2.635 178.747 176.094 0.030 0.000 1.061 116 V CA 2.426 64.741 62.300 0.025 0.000 1.064 116 V CB -0.893 30.940 31.823 0.015 0.000 0.670 116 V HN 1.073 nan 8.190 nan 0.000 0.461 117 E N -0.679 119.534 120.200 0.023 0.000 2.085 117 E HA -0.236 4.496 4.350 0.637 0.000 0.194 117 E C 2.138 178.759 176.600 0.035 0.000 0.994 117 E CA 2.030 58.444 56.400 0.023 0.000 0.801 117 E CB -0.190 29.520 29.700 0.017 0.000 0.743 117 E HN 0.677 nan 8.360 nan 0.000 0.453 118 T N 0.873 115.452 114.554 0.041 0.000 2.737 118 T HA -0.156 4.576 4.350 0.637 0.000 0.265 118 T C 1.856 176.617 174.700 0.100 0.000 1.038 118 T CA 1.373 63.508 62.100 0.058 0.000 1.144 118 T CB -0.179 68.716 68.868 0.046 0.000 0.866 118 T HN 0.267 nan 8.240 nan 0.000 0.434 119 Q N 0.283 120.155 119.800 0.120 0.000 2.096 119 Q HA -0.086 4.636 4.340 0.637 0.000 0.204 119 Q C 2.568 178.628 176.000 0.100 0.000 0.982 119 Q CA 1.226 57.146 55.803 0.195 0.000 0.850 119 Q CB -0.444 28.409 28.738 0.192 0.000 0.901 119 Q HN 0.339 nan 8.270 nan 0.000 0.422 120 V N 0.978 120.926 119.914 0.058 0.000 2.295 120 V HA -0.293 4.209 4.120 0.637 0.000 0.246 120 V C 2.290 178.400 176.094 0.027 0.000 1.049 120 V CA 1.871 64.188 62.300 0.028 0.000 1.024 120 V CB -1.028 30.806 31.823 0.018 0.000 0.648 120 V HN 0.417 nan 8.190 nan 0.000 0.447 121 A N -0.490 122.352 122.820 0.037 0.000 1.902 121 A HA -0.249 4.454 4.320 0.637 0.000 0.217 121 A C 2.188 179.794 177.584 0.037 0.000 1.181 121 A CA 2.015 54.071 52.037 0.032 0.000 0.623 121 A CB -0.424 18.596 19.000 0.033 0.000 0.818 121 A HN 0.650 nan 8.150 nan 0.000 0.443 122 E N -0.412 119.828 120.200 0.067 0.000 2.028 122 E HA -0.062 4.671 4.350 0.637 0.000 0.190 122 E C 2.034 178.660 176.600 0.042 0.000 0.984 122 E CA 1.030 57.479 56.400 0.082 0.000 0.800 122 E CB -0.237 29.576 29.700 0.188 0.000 0.758 122 E HN 0.590 nan 8.360 nan 0.000 0.448 123 L N 0.801 122.023 121.223 -0.001 0.000 2.072 123 L HA -0.138 4.585 4.340 0.637 0.000 0.205 123 L C 2.317 179.181 176.870 -0.010 0.000 1.079 123 L CA 0.516 55.331 54.840 -0.042 0.000 0.752 123 L CB -0.161 41.828 42.059 -0.116 0.000 0.906 123 L HN 0.191 nan 8.230 nan 0.000 0.436 124 I N -0.309 120.256 120.570 -0.009 0.000 2.406 124 I HA -0.056 4.496 4.170 0.637 0.000 0.249 124 I C 2.612 178.725 176.117 -0.008 0.000 1.122 124 I CA 1.275 62.566 61.300 -0.014 0.000 1.431 124 I CB -1.919 36.072 38.000 -0.015 0.000 1.087 124 I HN 0.180 nan 8.210 nan 0.000 0.424 125 G N 1.523 110.325 108.800 0.003 0.000 2.480 125 G HA2 -0.291 4.052 3.960 0.637 0.000 0.216 125 G HA3 -0.291 4.052 3.960 0.637 0.000 0.216 125 G C 1.750 176.653 174.900 0.005 0.000 1.200 125 G CA 1.978 47.081 45.100 0.006 0.000 0.782 125 G HN 0.454 nan 8.290 nan 0.000 0.554 126 T N -0.843 113.717 114.554 0.009 0.000 2.777 126 T HA -0.084 4.648 4.350 0.637 0.000 0.266 126 T C 2.061 176.767 174.700 0.010 0.000 1.040 126 T CA 1.430 63.538 62.100 0.013 0.000 1.141 126 T CB -0.296 68.597 68.868 0.042 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.341 120.043 118.700 0.004 0.000 2.416 127 N HA 0.254 5.376 4.740 0.637 0.000 0.177 127 N C 1.650 177.139 175.510 -0.035 0.000 1.036 127 N CA 1.120 54.155 53.050 -0.026 0.000 0.901 127 N CB 0.154 38.599 38.487 -0.071 0.000 0.976 127 N HN 0.672 nan 8.380 nan 0.000 0.444 128 A N -0.015 122.795 122.820 -0.017 0.000 1.786 128 A HA 0.218 4.921 4.320 0.637 0.000 0.208 128 A C 1.700 179.306 177.584 0.037 0.000 1.787 128 A CA -0.139 51.895 52.037 -0.006 0.000 1.125 128 A CB 0.083 19.065 19.000 -0.029 0.000 1.082 128 A HN -0.051 nan 8.150 nan 0.000 0.534 129 I N 1.216 121.805 120.570 0.033 0.000 2.252 129 I HA -0.130 4.422 4.170 0.637 0.000 0.245 129 I C 2.890 179.087 176.117 0.134 0.000 1.102 129 I CA 1.721 63.071 61.300 0.083 0.000 1.385 129 I CB -1.607 36.419 38.000 0.043 0.000 1.064 129 I HN 0.360 nan 8.210 nan 0.000 0.414 130 A N 1.701 124.555 122.820 0.057 0.000 1.877 130 A HA -0.112 4.591 4.320 0.637 0.000 0.216 130 A C 0.234 177.825 177.584 0.011 0.000 1.186 130 A CA 1.611 53.660 52.037 0.020 0.000 0.620 130 A CB -2.041 16.945 19.000 -0.025 0.000 0.822 130 A HN 0.260 nan 8.150 nan 0.000 0.443 131 P HA -0.216 nan 4.420 nan 0.000 0.216 131 P C 1.508 178.831 177.300 0.039 0.000 1.157 131 P CA 1.445 64.547 63.100 0.004 0.000 0.880 131 P CB -0.202 31.502 31.700 0.005 0.000 0.791 132 F N 0.125 120.051 119.950 -0.041 0.000 2.069 132 F HA -0.187 4.721 4.527 0.636 0.000 0.298 132 F C 1.980 177.767 175.800 -0.022 0.000 1.113 132 F CA 1.594 59.576 58.000 -0.030 0.000 1.214 132 F CB -1.046 37.939 39.000 -0.025 0.000 0.978 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.144 121.010 121.223 -0.115 0.000 2.093 133 L HA -0.208 4.515 4.340 0.637 0.000 0.208 133 L C 2.504 179.263 176.870 -0.185 0.000 1.085 133 L CA 1.041 55.745 54.840 -0.227 0.000 0.755 133 L CB -0.751 41.296 42.059 -0.020 0.000 0.904 133 L HN 0.248 nan 8.230 nan 0.000 0.435 134 L N -0.861 120.298 121.223 -0.107 0.000 2.083 134 L HA -0.192 4.530 4.340 0.637 0.000 0.209 134 L C 2.611 179.449 176.870 -0.053 0.000 1.083 134 L CA 1.411 56.211 54.840 -0.066 0.000 0.752 134 L CB -0.782 41.238 42.059 -0.065 0.000 0.899 134 L HN 0.241 nan 8.230 nan 0.000 0.433 135 T N -0.509 113.975 114.554 -0.117 0.000 2.746 135 T HA -0.195 4.538 4.350 0.637 0.000 0.267 135 T C 1.946 176.586 174.700 -0.101 0.000 1.039 135 T CA 1.344 63.383 62.100 -0.103 0.000 1.142 135 T CB -0.142 68.653 68.868 -0.122 0.000 0.866 135 T HN 0.215 nan 8.240 nan 0.000 0.444 136 M N 0.965 120.402 119.600 -0.271 0.000 2.065 136 M HA -0.112 4.751 4.480 0.637 0.000 0.259 136 M C 2.696 178.913 176.300 -0.138 0.000 1.069 136 M CA 1.472 56.607 55.300 -0.276 0.000 1.110 136 M CB -0.480 31.859 32.600 -0.434 0.000 1.328 136 M HN 0.162 nan 8.290 nan 0.000 0.405 137 S N 0.205 115.847 115.700 -0.097 0.000 2.383 137 S HA -0.132 4.720 4.470 0.637 0.000 0.227 137 S C 1.598 176.206 174.600 0.013 0.000 1.026 137 S CA 1.145 59.315 58.200 -0.050 0.000 0.981 137 S CB -0.489 62.694 63.200 -0.029 0.000 0.818 137 S HN 0.413 nan 8.310 nan 0.000 0.472 138 F N 2.579 122.491 119.950 -0.064 0.000 2.095 138 F HA -0.160 4.752 4.527 0.643 0.000 0.298 138 F C 2.345 178.125 175.800 -0.033 0.000 1.104 138 F CA 1.282 59.280 58.000 -0.004 0.000 1.232 138 F CB -0.645 38.347 39.000 -0.012 0.000 0.987 138 F HN 0.182 nan 8.300 nan 0.000 0.475 139 A N -0.281 122.602 122.820 0.106 0.000 1.877 139 A HA -0.255 4.448 4.320 0.637 0.000 0.216 139 A C 2.074 179.529 177.584 -0.215 0.000 1.186 139 A CA 1.755 53.746 52.037 -0.077 0.000 0.620 139 A CB -1.064 17.877 19.000 -0.098 0.000 0.822 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 Q N -0.420 119.271 119.800 -0.181 0.000 2.124 140 Q HA -0.139 4.583 4.340 0.637 0.000 0.202 140 Q C 2.047 177.922 176.000 -0.208 0.000 0.977 140 Q CA 1.551 57.241 55.803 -0.189 0.000 0.850 140 Q CB -0.157 28.489 28.738 -0.153 0.000 0.901 140 Q HN 0.481 nan 8.270 nan 0.000 0.429 141 R N 0.092 120.447 120.500 -0.242 0.000 2.148 141 R HA 0.034 4.757 4.340 0.637 0.000 0.223 141 R C 0.675 176.827 176.300 -0.247 0.000 1.088 141 R CA 0.442 56.333 56.100 -0.347 0.000 0.985 141 R CB -0.322 29.658 30.300 -0.535 0.000 0.880 141 R HN 0.390 nan 8.270 nan 0.000 0.451 153 N N 0.719 119.447 118.700 0.046 0.000 2.752 153 N HA 0.400 5.523 4.740 0.637 0.000 0.260 153 N C -1.420 174.150 175.510 0.100 0.000 1.562 153 N CA -0.371 52.715 53.050 0.059 0.000 0.788 153 N CB 0.008 38.523 38.487 0.047 0.000 1.192 153 N HN 0.682 nan 8.380 nan 0.000 0.503 154 L N 1.230 122.526 121.223 0.122 0.000 2.331 154 L HA 0.532 5.255 4.340 0.637 0.000 0.278 154 L C 0.492 177.460 176.870 0.164 0.000 1.106 154 L CA -0.310 54.655 54.840 0.209 0.000 0.824 154 L CB 0.987 43.194 42.059 0.246 0.000 1.142 154 L HN 0.480 nan 8.230 nan 0.000 0.443 155 S N 3.411 119.188 115.700 0.127 0.000 2.588 155 S HA 0.722 5.574 4.470 0.637 0.000 0.269 155 S C -1.059 173.417 174.600 -0.207 0.000 1.157 155 S CA -0.914 57.273 58.200 -0.022 0.000 0.824 155 S CB 1.666 64.843 63.200 -0.038 0.000 1.126 155 S HN 0.405 nan 8.310 nan 0.000 0.464 156 I N 1.372 121.799 120.570 -0.238 0.000 2.509 156 I HA 0.611 5.164 4.170 0.637 0.000 0.293 156 I C -1.182 174.826 176.117 -0.183 0.000 1.020 156 I CA -1.117 59.998 61.300 -0.309 0.000 1.088 156 I CB 2.199 39.988 38.000 -0.351 0.000 1.267 156 I HN 0.504 nan 8.210 nan 0.000 0.430 157 V N 5.230 125.045 119.914 -0.165 0.000 2.487 157 V HA 0.429 4.932 4.120 0.637 0.000 0.298 157 V C -0.519 175.515 176.094 -0.099 0.000 1.028 157 V CA -0.760 61.473 62.300 -0.112 0.000 0.860 157 V CB 1.881 33.645 31.823 -0.097 0.000 0.991 157 V HN 0.628 nan 8.190 nan 0.000 0.427 158 N N 4.145 122.798 118.700 -0.078 0.000 2.400 158 N HA 0.452 5.574 4.740 0.637 0.000 0.288 158 N C -0.933 174.543 175.510 -0.057 0.000 1.024 158 N CA -0.599 52.410 53.050 -0.067 0.000 0.894 158 N CB 2.266 40.716 38.487 -0.062 0.000 1.173 158 N HN 0.417 nan 8.380 nan 0.000 0.487 159 L N 2.631 123.823 121.223 -0.052 0.000 2.342 159 L HA 0.259 4.981 4.340 0.637 0.000 0.285 159 L C 0.624 177.460 176.870 -0.057 0.000 1.095 159 L CA -0.044 54.767 54.840 -0.048 0.000 0.843 159 L CB -0.446 41.590 42.059 -0.038 0.000 1.201 159 L HN 0.540 nan 8.230 nan 0.000 0.445 160 C N 2.408 121.669 119.300 -0.064 0.000 2.108 160 C HA 0.500 5.343 4.460 0.637 0.000 0.348 160 C C 0.523 175.463 174.990 -0.084 0.000 2.883 160 C CA -0.538 58.429 59.018 -0.085 0.000 1.843 160 C CB 1.541 29.229 27.740 -0.086 0.000 2.291 160 C HN 0.735 nan 8.230 nan 0.000 0.353 161 D N -1.140 119.202 120.400 -0.097 0.000 2.890 161 D HA 0.403 5.425 4.640 0.637 0.000 0.233 161 D C 0.182 176.436 176.300 -0.077 0.000 1.306 161 D CA -0.159 53.795 54.000 -0.077 0.000 0.929 161 D CB 1.821 42.591 40.800 -0.050 0.000 1.512 161 D HN 0.530 nan 8.370 nan 0.000 0.568 162 A N 3.947 126.731 122.820 -0.060 0.000 2.015 162 A HA -0.079 4.624 4.320 0.637 0.000 0.219 162 A C 1.565 179.134 177.584 -0.025 0.000 1.163 162 A CA 0.896 52.907 52.037 -0.043 0.000 0.646 162 A CB -0.151 18.830 19.000 -0.032 0.000 0.806 162 A HN 0.576 nan 8.150 nan 0.000 0.448 163 M N -0.137 119.453 119.600 -0.016 0.000 2.571 163 M HA 0.137 4.999 4.480 0.637 0.000 0.235 163 M C 1.490 177.808 176.300 0.030 0.000 1.216 163 M CA 0.076 55.391 55.300 0.024 0.000 0.979 163 M CB -0.574 32.054 32.600 0.047 0.000 1.616 163 M HN 0.228 nan 8.290 nan 0.000 0.469 164 V N 1.254 121.148 119.914 -0.034 0.000 2.594 164 V HA -0.205 4.298 4.120 0.637 0.000 0.253 164 V C 1.190 177.315 176.094 0.053 0.000 1.069 164 V CA 1.942 64.187 62.300 -0.091 0.000 1.082 164 V CB -0.104 31.495 31.823 -0.373 0.000 0.680 164 V HN 0.386 nan 8.190 nan 0.000 0.469 165 D N -0.714 119.728 120.400 0.070 0.000 2.349 165 D HA 0.116 5.139 4.640 0.637 0.000 0.214 165 D C 0.633 177.001 176.300 0.114 0.000 1.063 165 D CA 0.237 54.319 54.000 0.137 0.000 0.847 165 D CB 0.409 41.270 40.800 0.102 0.000 0.933 165 D HN 0.530 nan 8.370 nan 0.000 0.513 166 Q N 1.295 121.159 119.800 0.106 0.000 2.943 166 Q HA 0.222 4.944 4.340 0.637 0.000 0.327 166 Q C -2.302 173.776 176.000 0.131 0.000 0.937 166 Q CA -1.285 54.584 55.803 0.110 0.000 0.914 166 Q CB 2.137 30.936 28.738 0.101 0.000 1.339 166 Q HN 0.089 nan 8.270 nan 0.000 0.417 170 A N 3.055 126.015 122.820 0.234 0.000 2.945 170 A HA -0.171 4.531 4.320 0.637 0.000 0.251 170 A C -0.472 177.148 177.584 0.059 0.000 1.355 170 A CA 1.567 53.679 52.037 0.126 0.000 0.905 170 A CB -2.621 16.408 19.000 0.049 0.000 1.104 170 A HN 1.050 nan 8.150 nan 0.000 0.733 171 F N 0.432 120.414 119.950 0.053 0.000 2.963 171 F HA 0.322 5.232 4.527 0.639 0.000 0.321 171 F C 1.701 177.572 175.800 0.117 0.000 1.234 171 F CA 0.539 58.578 58.000 0.064 0.000 1.296 171 F CB 0.223 39.275 39.000 0.088 0.000 0.981 171 F HN 0.172 nan 8.300 nan 0.000 0.507 172 S N 0.327 116.134 115.700 0.178 0.000 2.359 172 S HA -0.212 4.641 4.470 0.637 0.000 0.223 172 S C 2.260 176.930 174.600 0.115 0.000 1.039 172 S CA 1.549 59.827 58.200 0.130 0.000 1.042 172 S CB -0.284 62.956 63.200 0.068 0.000 0.915 172 S HN 0.456 nan 8.310 nan 0.000 0.439 173 L N -0.348 120.920 121.223 0.076 0.000 2.046 173 L HA -0.134 4.589 4.340 0.637 0.000 0.208 173 L C 2.336 179.252 176.870 0.077 0.000 1.077 173 L CA 1.605 56.472 54.840 0.044 0.000 0.747 173 L CB -0.571 41.488 42.059 -0.001 0.000 0.896 173 L HN 0.374 nan 8.230 nan 0.000 0.432 174 Y N 0.888 121.203 120.300 0.025 0.000 2.128 174 Y HA -0.344 4.588 4.550 0.635 0.000 0.284 174 Y C 2.551 178.529 175.900 0.131 0.000 1.154 174 Y CA 2.165 60.323 58.100 0.096 0.000 1.149 174 Y CB -0.467 38.146 38.460 0.254 0.000 0.976 174 Y HN 0.226 nan 8.280 nan 0.000 0.505 175 N N -0.102 118.707 118.700 0.182 0.000 2.120 175 N HA -0.229 4.893 4.740 0.637 0.000 0.188 175 N C 1.860 177.422 175.510 0.087 0.000 1.024 175 N CA 1.821 54.939 53.050 0.114 0.000 0.852 175 N CB -0.209 38.429 38.487 0.252 0.000 1.003 175 N HN 0.474 nan 8.380 nan 0.000 0.424 176 M N 0.247 119.884 119.600 0.061 0.000 2.080 176 M HA -0.104 4.758 4.480 0.637 0.000 0.260 176 M C 2.366 178.665 176.300 -0.001 0.000 1.068 176 M CA 1.844 57.162 55.300 0.030 0.000 1.109 176 M CB -0.583 32.020 32.600 0.003 0.000 1.342 176 M HN 0.232 nan 8.290 nan 0.000 0.405 177 G N 0.373 109.134 108.800 -0.066 0.000 2.446 177 G HA2 -0.197 4.145 3.960 0.637 0.000 0.217 177 G HA3 -0.197 4.145 3.960 0.637 0.000 0.217 177 G C 1.666 176.482 174.900 -0.140 0.000 1.168 177 G CA 0.789 45.828 45.100 -0.102 0.000 0.771 177 G HN 0.242 nan 8.290 nan 0.000 0.551 178 K N 0.107 120.352 120.400 -0.258 0.000 2.148 178 K HA -0.013 4.690 4.320 0.637 0.000 0.204 178 K C 2.073 178.571 176.600 -0.169 0.000 1.050 178 K CA 0.618 56.746 56.287 -0.266 0.000 0.942 178 K CB -0.568 31.677 32.500 -0.425 0.000 0.724 178 K HN 0.414 nan 8.250 nan 0.000 0.446 179 H N 0.631 119.630 119.070 -0.119 0.000 2.321 179 H HA -0.056 4.885 4.556 0.641 0.000 0.300 179 H C 1.942 177.233 175.328 -0.063 0.000 1.087 179 H CA 1.642 57.648 56.048 -0.070 0.000 1.319 179 H CB 0.101 29.833 29.762 -0.050 0.000 1.379 179 H HN 0.190 nan 8.280 nan 0.000 0.501 180 A N 1.008 123.861 122.820 0.055 0.000 1.940 180 A HA -0.163 4.539 4.320 0.637 0.000 0.219 180 A C 2.489 180.065 177.584 -0.015 0.000 1.176 180 A CA 1.362 53.401 52.037 0.003 0.000 0.631 180 A CB -0.744 18.242 19.000 -0.024 0.000 0.814 180 A HN 0.294 nan 8.150 nan 0.000 0.446 181 L N -0.164 121.036 121.223 -0.038 0.000 2.093 181 L HA -0.091 4.631 4.340 0.637 0.000 0.208 181 L C 2.405 179.251 176.870 -0.039 0.000 1.085 181 L CA 1.628 56.443 54.840 -0.042 0.000 0.755 181 L CB -0.468 41.549 42.059 -0.070 0.000 0.904 181 L HN 0.173 nan 8.230 nan 0.000 0.435 182 V N -0.153 119.730 119.914 -0.050 0.000 2.287 182 V HA -0.240 4.262 4.120 0.637 0.000 0.248 182 V C 2.619 178.706 176.094 -0.012 0.000 1.053 182 V CA 1.846 64.121 62.300 -0.041 0.000 1.027 182 V CB -1.687 30.101 31.823 -0.058 0.000 0.646 182 V HN 0.602 nan 8.190 nan 0.000 0.447 183 G N -0.070 108.732 108.800 0.003 0.000 2.446 183 G HA2 -0.289 4.054 3.960 0.637 0.000 0.217 183 G HA3 -0.289 4.054 3.960 0.637 0.000 0.217 183 G C 1.594 176.502 174.900 0.013 0.000 1.168 183 G CA 1.303 46.408 45.100 0.009 0.000 0.771 183 G HN 0.444 nan 8.290 nan 0.000 0.551 184 L N 0.995 122.228 121.223 0.016 0.000 2.017 184 L HA -0.026 4.697 4.340 0.637 0.000 0.208 184 L C 2.920 179.807 176.870 0.028 0.000 1.073 184 L CA 2.740 57.607 54.840 0.045 0.000 0.745 184 L CB -1.097 41.000 42.059 0.064 0.000 0.894 184 L HN 0.206 nan 8.230 nan 0.000 0.432 185 T N -0.545 114.011 114.554 0.003 0.000 2.665 185 T HA -0.255 4.477 4.350 0.637 0.000 0.268 185 T C 1.824 176.521 174.700 -0.004 0.000 1.035 185 T CA 2.042 64.135 62.100 -0.011 0.000 1.151 185 T CB -0.253 68.600 68.868 -0.025 0.000 0.862 185 T HN 0.510 nan 8.240 nan 0.000 0.438 186 Q N 0.442 120.243 119.800 0.001 0.000 2.049 186 Q HA -0.014 4.709 4.340 0.637 0.000 0.198 186 Q C 2.818 178.826 176.000 0.013 0.000 0.971 186 Q CA 1.308 57.113 55.803 0.003 0.000 0.833 186 Q CB -0.164 28.577 28.738 0.004 0.000 0.896 186 Q HN 0.373 nan 8.270 nan 0.000 0.434 187 S N 0.756 116.470 115.700 0.024 0.000 2.368 187 S HA -0.143 4.709 4.470 0.637 0.000 0.225 187 S C 2.037 176.666 174.600 0.048 0.000 1.030 187 S CA 1.091 59.314 58.200 0.038 0.000 0.999 187 S CB -0.233 62.996 63.200 0.050 0.000 0.844 187 S HN 0.487 nan 8.310 nan 0.000 0.459 188 A N 1.335 124.184 122.820 0.048 0.000 1.929 188 A HA 0.245 4.948 4.320 0.637 0.000 0.216 188 A C 2.315 179.920 177.584 0.035 0.000 1.176 188 A CA 1.465 53.530 52.037 0.046 0.000 0.628 188 A CB -0.947 18.072 19.000 0.031 0.000 0.816 188 A HN 0.489 nan 8.150 nan 0.000 0.444 189 A N -0.254 122.576 122.820 0.016 0.000 1.908 189 A HA -0.072 4.631 4.320 0.637 0.000 0.218 189 A C 2.137 179.728 177.584 0.013 0.000 1.181 189 A CA 1.770 53.810 52.037 0.005 0.000 0.627 189 A CB -0.629 18.363 19.000 -0.014 0.000 0.818 189 A HN 0.657 nan 8.150 nan 0.000 0.445 190 L N -0.170 121.063 121.223 0.017 0.000 1.994 190 L HA -0.138 4.585 4.340 0.637 0.000 0.208 190 L C 2.331 179.225 176.870 0.041 0.000 1.071 190 L CA 2.745 57.596 54.840 0.018 0.000 0.745 190 L CB -0.543 41.527 42.059 0.019 0.000 0.892 190 L HN 0.590 nan 8.230 nan 0.000 0.431 191 E N -0.913 119.326 120.200 0.064 0.000 2.152 191 E HA -0.139 4.594 4.350 0.637 0.000 0.192 191 E C 1.994 178.699 176.600 0.175 0.000 0.983 191 E CA 0.861 57.322 56.400 0.103 0.000 0.818 191 E CB -0.051 29.709 29.700 0.100 0.000 0.758 191 E HN 0.580 nan 8.360 nan 0.000 0.467 192 L N -0.003 121.316 121.223 0.160 0.000 2.567 192 L HA 0.216 4.938 4.340 0.637 0.000 0.225 192 L C 2.304 179.305 176.870 0.219 0.000 1.119 192 L CA 0.223 55.215 54.840 0.253 0.000 0.871 192 L CB -0.029 42.120 42.059 0.150 0.000 1.036 192 L HN 0.147 nan 8.230 nan 0.000 0.459 193 A N 1.798 124.680 122.820 0.103 0.000 1.892 193 A HA -0.141 4.561 4.320 0.637 0.000 0.218 193 A C 0.052 177.640 177.584 0.007 0.000 1.188 193 A CA 1.723 53.782 52.037 0.036 0.000 0.631 193 A CB -1.761 17.232 19.000 -0.011 0.000 0.822 193 A HN 0.309 nan 8.150 nan 0.000 0.447 194 P HA -0.121 nan 4.420 nan 0.000 0.228 194 P C 0.220 177.337 177.300 -0.305 0.000 1.151 194 P CA 0.964 63.940 63.100 -0.207 0.000 0.770 194 P CB -0.265 31.241 31.700 -0.325 0.000 0.786 195 Y N -0.816 119.493 120.300 0.015 0.000 2.468 195 Y HA 0.386 5.317 4.550 0.635 0.000 0.268 195 Y C 1.930 177.846 175.900 0.028 0.000 1.177 195 Y CA 0.377 58.489 58.100 0.020 0.000 1.265 195 Y CB -0.372 38.103 38.460 0.026 0.000 1.103 195 Y HN 0.027 nan 8.280 nan 0.000 0.522 196 G N 1.099 109.972 108.800 0.122 0.000 2.155 196 G HA2 -0.313 4.030 3.960 0.637 0.000 0.257 196 G HA3 -0.313 4.030 3.960 0.637 0.000 0.257 196 G C 0.031 174.996 174.900 0.108 0.000 0.983 196 G CA 0.109 45.263 45.100 0.089 0.000 0.676 196 G HN 0.363 nan 8.290 nan 0.000 0.528 197 I N 1.219 121.878 120.570 0.148 0.000 2.304 197 I HA 0.341 4.893 4.170 0.637 0.000 0.291 197 I C 1.000 177.165 176.117 0.081 0.000 1.018 197 I CA -0.687 60.705 61.300 0.154 0.000 1.260 197 I CB 0.777 38.913 38.000 0.227 0.000 1.390 197 I HN 0.034 nan 8.210 nan 0.000 0.475 198 R N 4.925 125.448 120.500 0.039 0.000 2.459 198 R HA 0.641 5.364 4.340 0.637 0.000 0.281 198 R C -0.990 175.289 176.300 -0.035 0.000 1.050 198 R CA -0.643 55.451 56.100 -0.011 0.000 1.055 198 R CB 1.632 31.912 30.300 -0.033 0.000 1.045 198 R HN 0.346 nan 8.270 nan 0.000 0.495 199 V N 3.309 123.197 119.914 -0.043 0.000 2.482 199 V HA 0.354 4.856 4.120 0.637 0.000 0.295 199 V C -0.546 175.516 176.094 -0.053 0.000 1.026 199 V CA -0.891 61.373 62.300 -0.060 0.000 0.856 199 V CB 1.489 33.285 31.823 -0.046 0.000 1.001 199 V HN 0.798 nan 8.190 nan 0.000 0.424 200 N N 2.116 120.779 118.700 -0.062 0.000 2.629 200 N HA 0.766 5.888 4.740 0.637 0.000 0.279 200 N C -0.335 175.148 175.510 -0.046 0.000 1.344 200 N CA -0.393 52.630 53.050 -0.046 0.000 0.789 200 N CB 2.867 41.328 38.487 -0.042 0.000 1.508 200 N HN 0.795 nan 8.380 nan 0.000 0.516 201 G N -0.529 108.253 108.800 -0.030 0.000 2.563 201 G HA2 0.598 4.940 3.960 0.637 0.000 0.302 201 G HA3 0.598 4.940 3.960 0.637 0.000 0.302 201 G C -1.351 173.538 174.900 -0.019 0.000 1.301 201 G CA -0.324 44.756 45.100 -0.033 0.000 0.965 201 G HN 0.249 nan 8.290 nan 0.000 0.480 202 V N 0.453 120.352 119.914 -0.025 0.000 2.487 202 V HA 0.713 5.216 4.120 0.637 0.000 0.298 202 V C 0.080 176.154 176.094 -0.034 0.000 1.028 202 V CA -0.695 61.595 62.300 -0.018 0.000 0.860 202 V CB 1.595 33.410 31.823 -0.014 0.000 0.991 202 V HN 1.161 nan 8.190 nan 0.000 0.427 203 A N 7.192 129.992 122.820 -0.034 0.000 2.536 203 A HA 0.822 5.525 4.320 0.637 0.000 0.329 203 A C -2.772 174.782 177.584 -0.050 0.000 1.321 203 A CA -1.622 50.387 52.037 -0.048 0.000 0.804 203 A CB 0.627 19.598 19.000 -0.049 0.000 1.126 203 A HN 0.594 nan 8.150 nan 0.000 0.480 204 P HA 0.267 nan 4.420 nan 0.000 0.272 204 P C 0.995 178.243 177.300 -0.087 0.000 1.230 204 P CA 0.300 63.356 63.100 -0.074 0.000 0.788 204 P CB 1.190 32.834 31.700 -0.093 0.000 0.949 205 G N 0.553 109.302 108.800 -0.086 0.000 2.600 205 G HA2 0.298 4.641 3.960 0.637 0.000 0.225 205 G HA3 0.298 4.641 3.960 0.637 0.000 0.225 205 G C -0.282 174.513 174.900 -0.175 0.000 1.623 205 G CA 0.141 45.185 45.100 -0.092 0.000 0.903 205 G HN 0.537 nan 8.290 nan 0.000 0.574 206 V N -1.205 118.618 119.914 -0.152 0.000 2.448 206 V HA 0.771 5.273 4.120 0.637 0.000 0.295 206 V C -0.032 175.982 176.094 -0.133 0.000 1.025 206 V CA -0.171 62.002 62.300 -0.213 0.000 0.859 206 V CB 1.060 32.747 31.823 -0.226 0.000 0.988 206 V HN 0.461 nan 8.190 nan 0.000 0.431 207 S N 4.181 119.791 115.700 -0.149 0.000 3.831 207 S HA 0.603 5.455 4.470 0.637 0.000 0.222 207 S C 0.113 174.653 174.600 -0.101 0.000 1.036 207 S CA -0.853 57.286 58.200 -0.102 0.000 1.519 207 S CB 0.548 63.692 63.200 -0.093 0.000 1.039 207 S HN 0.817 nan 8.310 nan 0.000 0.690 208 L N 2.744 123.917 121.223 -0.084 0.000 2.660 208 L HA 0.110 4.832 4.340 0.637 0.000 0.272 208 L C -0.430 176.383 176.870 -0.095 0.000 1.194 208 L CA -0.037 54.762 54.840 -0.069 0.000 0.945 208 L CB -0.387 41.642 42.059 -0.050 0.000 1.212 208 L HN 0.458 nan 8.230 nan 0.000 0.490 209 L N 5.985 127.161 121.223 -0.079 0.000 2.453 209 L HA 0.269 4.991 4.340 0.637 0.000 0.261 209 L C -1.746 175.094 176.870 -0.050 0.000 1.179 209 L CA -1.804 52.979 54.840 -0.095 0.000 0.813 209 L CB 0.103 42.127 42.059 -0.059 0.000 1.110 209 L HN 0.400 nan 8.230 nan 0.000 0.466 210 P HA -0.042 nan 4.420 nan 0.000 0.265 210 P C 0.718 178.048 177.300 0.050 0.000 1.187 210 P CA -0.187 62.940 63.100 0.045 0.000 0.766 210 P CB 0.561 32.346 31.700 0.142 0.000 0.820 211 V N 2.455 122.402 119.914 0.054 0.000 2.427 211 V HA -0.254 4.249 4.120 0.637 0.000 0.248 211 V C 2.238 178.363 176.094 0.051 0.000 1.051 211 V CA 2.504 64.831 62.300 0.044 0.000 1.048 211 V CB -1.477 30.371 31.823 0.041 0.000 0.666 211 V HN 0.684 nan 8.190 nan 0.000 0.456 212 A N -0.667 122.194 122.820 0.067 0.000 1.968 212 A HA -0.026 4.677 4.320 0.637 0.000 0.217 212 A C 1.535 179.160 177.584 0.069 0.000 1.169 212 A CA 0.692 52.766 52.037 0.063 0.000 0.638 212 A CB -0.341 18.700 19.000 0.069 0.000 0.812 212 A HN 0.513 nan 8.150 nan 0.000 0.446 213 M N 1.122 120.773 119.600 0.085 0.000 2.260 213 M HA 0.254 5.116 4.480 0.637 0.000 0.348 213 M C 0.671 177.018 176.300 0.078 0.000 1.342 213 M CA 0.242 55.599 55.300 0.095 0.000 1.040 213 M CB 0.257 32.919 32.600 0.104 0.000 1.810 213 M HN 0.307 nan 8.290 nan 0.000 0.453 214 G N 2.898 111.747 108.800 0.081 0.000 2.569 214 G HA2 0.093 4.435 3.960 0.637 0.000 0.249 214 G HA3 0.093 4.435 3.960 0.637 0.000 0.249 214 G C 0.293 175.233 174.900 0.068 0.000 1.216 214 G CA -0.402 44.737 45.100 0.065 0.000 0.845 214 G HN 0.949 nan 8.290 nan 0.000 0.568 215 E N 0.204 120.436 120.200 0.052 0.000 2.077 215 E HA -0.149 4.583 4.350 0.637 0.000 0.193 215 E C 2.113 178.745 176.600 0.053 0.000 0.989 215 E CA 1.925 58.354 56.400 0.049 0.000 0.800 215 E CB -0.096 29.625 29.700 0.035 0.000 0.746 215 E HN 0.706 nan 8.360 nan 0.000 0.452 216 E N -0.072 120.157 120.200 0.047 0.000 2.110 216 E HA -0.210 4.523 4.350 0.637 0.000 0.193 216 E C 1.996 178.629 176.600 0.055 0.000 0.988 216 E CA 1.197 57.621 56.400 0.041 0.000 0.804 216 E CB -0.085 29.633 29.700 0.029 0.000 0.745 216 E HN 0.430 nan 8.360 nan 0.000 0.458 217 E N 1.095 121.346 120.200 0.085 0.000 2.107 217 E HA -0.152 4.580 4.350 0.637 0.000 0.191 217 E C 1.740 178.475 176.600 0.225 0.000 0.982 217 E CA 0.797 57.278 56.400 0.135 0.000 0.809 217 E CB 0.222 30.025 29.700 0.171 0.000 0.756 217 E HN 0.054 nan 8.360 nan 0.000 0.459 218 K N 0.461 120.969 120.400 0.180 0.000 2.026 218 K HA -0.151 4.552 4.320 0.637 0.000 0.208 218 K C 1.810 178.506 176.600 0.160 0.000 1.048 218 K CA 1.551 57.947 56.287 0.181 0.000 0.929 218 K CB -0.041 32.520 32.500 0.102 0.000 0.713 218 K HN 0.121 nan 8.250 nan 0.000 0.439 219 D N 0.812 121.271 120.400 0.098 0.000 2.144 219 D HA -0.123 4.900 4.640 0.637 0.000 0.199 219 D C 1.682 178.012 176.300 0.051 0.000 0.984 219 D CA 1.206 55.244 54.000 0.064 0.000 0.834 219 D CB 0.015 40.837 40.800 0.037 0.000 0.955 219 D HN 0.141 nan 8.370 nan 0.000 0.465 220 K N -0.550 119.867 120.400 0.028 0.000 2.063 220 K HA -0.158 4.545 4.320 0.637 0.000 0.208 220 K C 2.194 178.739 176.600 -0.092 0.000 1.048 220 K CA 1.093 57.339 56.287 -0.068 0.000 0.928 220 K CB -0.192 32.222 32.500 -0.143 0.000 0.713 220 K HN 0.232 nan 8.250 nan 0.000 0.442 221 W N 1.075 122.370 121.300 -0.007 0.000 2.381 221 W HA -0.059 4.985 4.660 0.640 0.000 0.301 221 W C 2.306 178.814 176.519 -0.018 0.000 1.205 221 W CA 0.745 58.081 57.345 -0.014 0.000 1.285 221 W CB -0.026 29.425 29.460 -0.016 0.000 1.133 221 W HN -0.006 nan 8.180 nan 0.000 0.521 222 R N 0.135 120.764 120.500 0.214 0.000 2.091 222 R HA -0.136 4.587 4.340 0.637 0.000 0.238 222 R C 2.044 178.386 176.300 0.069 0.000 1.136 222 R CA 1.394 57.565 56.100 0.118 0.000 0.959 222 R CB -0.494 29.853 30.300 0.079 0.000 0.856 222 R HN 0.181 nan 8.270 nan 0.000 0.437 223 R N 0.578 121.102 120.500 0.040 0.000 2.285 223 R HA -0.070 4.652 4.340 0.637 0.000 0.213 223 R C 1.625 177.919 176.300 -0.010 0.000 1.068 223 R CA 0.923 57.026 56.100 0.005 0.000 1.004 223 R CB 0.060 30.350 30.300 -0.017 0.000 0.873 223 R HN 0.202 nan 8.270 nan 0.000 0.467 224 K N 0.065 120.465 120.400 0.001 0.000 2.361 224 K HA 0.081 4.783 4.320 0.637 0.000 0.196 224 K C 0.164 176.774 176.600 0.017 0.000 1.039 224 K CA 0.202 56.480 56.287 -0.015 0.000 1.001 224 K CB 0.643 33.120 32.500 -0.039 0.000 0.795 224 K HN -0.095 nan 8.250 nan 0.000 0.495 225 V N 3.409 123.349 119.914 0.042 0.000 2.405 225 V HA 0.039 4.542 4.120 0.637 0.000 0.264 225 V C -1.698 174.403 176.094 0.011 0.000 1.048 225 V CA -1.183 61.139 62.300 0.037 0.000 0.966 225 V CB 1.001 32.851 31.823 0.045 0.000 1.015 225 V HN 0.031 nan 8.190 nan 0.000 0.477 226 P HA -0.127 nan 4.420 nan 0.000 0.216 226 P C 0.573 177.870 177.300 -0.004 0.000 1.153 226 P CA 0.741 63.836 63.100 -0.007 0.000 0.858 226 P CB 0.190 31.884 31.700 -0.011 0.000 0.789 227 L N -0.510 120.712 121.223 -0.001 0.000 2.389 227 L HA 0.466 5.189 4.340 0.637 0.000 0.265 227 L C 1.100 177.970 176.870 -0.001 0.000 1.167 227 L CA 0.407 55.245 54.840 -0.003 0.000 1.045 227 L CB -1.084 40.972 42.059 -0.006 0.000 1.351 227 L HN 0.289 nan 8.230 nan 0.000 0.419 228 G N 2.677 111.477 108.800 -0.001 0.000 2.194 228 G HA2 -0.312 4.031 3.960 0.637 0.000 0.236 228 G HA3 -0.312 4.031 3.960 0.637 0.000 0.236 228 G C 0.684 175.587 174.900 0.005 0.000 0.987 228 G CA -0.023 45.078 45.100 0.001 0.000 0.635 228 G HN 0.544 nan 8.290 nan 0.000 0.520 229 R N -0.797 119.708 120.500 0.008 0.000 3.422 229 R HA -0.185 4.537 4.340 0.637 0.000 0.267 229 R C 0.667 176.980 176.300 0.022 0.000 1.074 229 R CA 2.025 58.134 56.100 0.014 0.000 0.718 229 R CB -1.678 28.627 30.300 0.008 0.000 1.157 229 R HN 1.258 nan 8.270 nan 0.000 0.440 230 R N -0.974 119.540 120.500 0.022 0.000 2.710 230 R HA 0.411 5.133 4.340 0.637 0.000 0.270 230 R C -0.692 175.620 176.300 0.019 0.000 1.021 230 R CA -1.216 54.897 56.100 0.022 0.000 0.889 230 R CB 1.170 31.477 30.300 0.011 0.000 1.243 230 R HN 0.064 nan 8.270 nan 0.000 0.464 231 E N 1.811 122.019 120.200 0.013 0.000 2.374 231 E HA 0.334 5.066 4.350 0.637 0.000 0.260 231 E C -0.448 176.143 176.600 -0.016 0.000 1.101 231 E CA -0.443 55.953 56.400 -0.006 0.000 0.907 231 E CB 0.941 30.628 29.700 -0.022 0.000 1.014 231 E HN 0.654 nan 8.360 nan 0.000 0.427 232 A N 2.038 124.841 122.820 -0.028 0.000 2.462 232 A HA 0.251 4.954 4.320 0.637 0.000 0.243 232 A C 0.549 178.115 177.584 -0.029 0.000 1.076 232 A CA 0.075 52.095 52.037 -0.028 0.000 0.773 232 A CB -0.043 18.936 19.000 -0.035 0.000 1.010 232 A HN 0.740 nan 8.150 nan 0.000 0.493 233 S N 1.479 117.166 115.700 -0.021 0.000 2.593 233 S HA 0.401 5.253 4.470 0.637 0.000 0.269 233 S C 1.266 175.852 174.600 -0.023 0.000 1.334 233 S CA -0.107 58.081 58.200 -0.020 0.000 1.015 233 S CB 1.062 64.254 63.200 -0.013 0.000 0.912 233 S HN 1.656 nan 8.310 nan 0.000 0.541 234 A N 1.343 124.150 122.820 -0.023 0.000 1.978 234 A HA -0.061 4.642 4.320 0.637 0.000 0.220 234 A C 1.974 179.548 177.584 -0.016 0.000 1.170 234 A CA 1.729 53.752 52.037 -0.023 0.000 0.636 234 A CB -1.020 17.969 19.000 -0.019 0.000 0.810 234 A HN 0.905 nan 8.150 nan 0.000 0.448 235 E N -0.117 120.076 120.200 -0.011 0.000 2.106 235 E HA -0.166 4.567 4.350 0.637 0.000 0.192 235 E C 2.172 178.768 176.600 -0.006 0.000 0.984 235 E CA 1.395 57.791 56.400 -0.006 0.000 0.806 235 E CB -0.270 29.428 29.700 -0.002 0.000 0.750 235 E HN 0.753 nan 8.360 nan 0.000 0.458 236 Q N -0.235 119.559 119.800 -0.011 0.000 2.124 236 Q HA -0.130 4.592 4.340 0.637 0.000 0.202 236 Q C 1.837 177.829 176.000 -0.013 0.000 0.977 236 Q CA 0.813 56.608 55.803 -0.013 0.000 0.850 236 Q CB 0.011 28.739 28.738 -0.017 0.000 0.901 236 Q HN 0.275 nan 8.270 nan 0.000 0.429 237 I N 0.473 121.032 120.570 -0.017 0.000 2.202 237 I HA -0.185 4.367 4.170 0.637 0.000 0.242 237 I C 2.357 178.468 176.117 -0.009 0.000 1.091 237 I CA 1.217 62.506 61.300 -0.018 0.000 1.368 237 I CB -1.605 36.378 38.000 -0.029 0.000 1.058 237 I HN 0.108 nan 8.210 nan 0.000 0.410 238 A N 0.697 123.512 122.820 -0.008 0.000 1.948 238 A HA -0.247 4.455 4.320 0.637 0.000 0.220 238 A C 1.999 179.589 177.584 0.010 0.000 1.177 238 A CA 2.050 54.084 52.037 -0.005 0.000 0.636 238 A CB -0.697 18.300 19.000 -0.004 0.000 0.815 238 A HN 0.371 nan 8.150 nan 0.000 0.449 239 D N -0.060 120.349 120.400 0.015 0.000 2.158 239 D HA -0.114 4.908 4.640 0.637 0.000 0.197 239 D C 2.191 178.530 176.300 0.064 0.000 0.995 239 D CA 1.600 55.619 54.000 0.032 0.000 0.846 239 D CB -0.330 40.479 40.800 0.015 0.000 0.941 239 D HN 0.465 nan 8.370 nan 0.000 0.456 240 A N 0.361 123.213 122.820 0.053 0.000 1.929 240 A HA -0.075 4.627 4.320 0.637 0.000 0.216 240 A C 2.539 180.194 177.584 0.119 0.000 1.176 240 A CA 0.816 52.913 52.037 0.101 0.000 0.628 240 A CB -0.542 18.492 19.000 0.056 0.000 0.816 240 A HN 0.130 nan 8.150 nan 0.000 0.444 241 V N 0.743 120.685 119.914 0.047 0.000 2.287 241 V HA -0.272 4.231 4.120 0.637 0.000 0.248 241 V C 2.438 178.532 176.094 0.000 0.000 1.053 241 V CA 1.849 64.151 62.300 0.004 0.000 1.027 241 V CB -0.667 31.137 31.823 -0.032 0.000 0.646 241 V HN 0.519 nan 8.190 nan 0.000 0.447 242 I N -0.426 120.159 120.570 0.024 0.000 2.208 242 I HA -0.250 4.302 4.170 0.637 0.000 0.245 242 I C 2.397 178.560 176.117 0.076 0.000 1.097 242 I CA 1.974 63.293 61.300 0.031 0.000 1.363 242 I CB -1.042 36.989 38.000 0.051 0.000 1.051 242 I HN 0.406 nan 8.210 nan 0.000 0.413 243 F N 1.936 121.883 119.950 -0.006 0.000 2.095 243 F HA -0.209 4.314 4.527 -0.007 0.000 0.298 243 F C 2.312 178.115 175.800 0.005 0.000 1.104 243 F CA 1.659 59.661 58.000 0.003 0.000 1.232 243 F CB -0.553 38.448 39.000 0.001 0.000 0.987 243 F HN -0.081 nan 8.300 nan 0.000 0.475 244 L N 0.120 121.224 121.223 -0.199 0.000 2.201 244 L HA -0.126 4.596 4.340 0.637 0.000 0.212 244 L C 2.370 179.103 176.870 -0.228 0.000 1.105 244 L CA 1.089 55.752 54.840 -0.296 0.000 0.775 244 L CB -0.613 41.390 42.059 -0.093 0.000 0.913 244 L HN 0.293 nan 8.230 nan 0.000 0.440 245 V N -3.989 115.839 119.914 -0.143 0.000 3.406 245 V HA 0.073 4.575 4.120 0.637 0.000 0.263 245 V C 1.369 177.439 176.094 -0.040 0.000 1.172 245 V CA 0.296 62.545 62.300 -0.085 0.000 1.140 245 V CB -0.574 31.192 31.823 -0.095 0.000 0.784 245 V HN 0.382 nan 8.190 nan 0.000 0.467 246 S N 0.658 116.302 115.700 -0.092 0.000 2.655 246 S HA 0.552 5.404 4.470 0.637 0.000 0.265 246 S C 1.460 176.016 174.600 -0.073 0.000 1.240 246 S CA 0.184 58.357 58.200 -0.045 0.000 0.986 246 S CB 0.931 64.117 63.200 -0.024 0.000 0.985 246 S HN 0.594 nan 8.310 nan 0.000 0.562 247 G N 0.233 109.018 108.800 -0.025 0.000 2.509 247 G HA2 -0.063 4.279 3.960 0.637 0.000 0.218 247 G HA3 -0.063 4.279 3.960 0.637 0.000 0.218 247 G C 1.168 176.054 174.900 -0.023 0.000 1.124 247 G CA 0.539 45.629 45.100 -0.017 0.000 0.776 247 G HN 0.696 nan 8.290 nan 0.000 0.547 248 S N 0.202 115.882 115.700 -0.033 0.000 2.515 248 S HA 0.237 5.090 4.470 0.637 0.000 0.231 248 S C 1.805 176.345 174.600 -0.101 0.000 0.987 248 S CA 0.610 58.823 58.200 0.020 0.000 0.936 248 S CB 0.191 63.510 63.200 0.198 0.000 0.766 248 S HN 0.525 nan 8.310 nan 0.000 0.528 249 A N 0.493 123.132 122.820 -0.302 0.000 2.637 249 A HA 0.311 5.013 4.320 0.637 0.000 0.293 249 A C 1.412 178.920 177.584 -0.127 0.000 1.216 249 A CA -0.412 51.410 52.037 -0.358 0.000 0.956 249 A CB 0.093 18.642 19.000 -0.751 0.000 1.174 249 A HN 0.179 nan 8.150 nan 0.000 0.525 250 Q N -1.280 118.501 119.800 -0.031 0.000 2.291 250 Q HA -0.122 4.601 4.340 0.637 0.000 0.205 250 Q C 0.657 176.714 176.000 0.095 0.000 0.970 250 Q CA 1.236 57.054 55.803 0.025 0.000 0.876 250 Q CB -0.103 28.662 28.738 0.044 0.000 0.935 250 Q HN 0.855 nan 8.270 nan 0.000 0.455 251 Y N 0.003 120.288 120.300 -0.025 0.000 2.458 251 Y HA 0.254 5.182 4.550 0.630 0.000 0.256 251 Y C 0.319 176.215 175.900 -0.006 0.000 1.159 251 Y CA -0.365 57.730 58.100 -0.007 0.000 1.261 251 Y CB 0.598 39.062 38.460 0.006 0.000 1.119 251 Y HN -0.114 nan 8.280 nan 0.000 0.524 252 I N 0.985 121.565 120.570 0.017 0.000 2.312 252 I HA 0.245 4.798 4.170 0.637 0.000 0.291 252 I C 0.074 176.150 176.117 -0.069 0.000 1.031 252 I CA -0.029 61.260 61.300 -0.018 0.000 1.293 252 I CB 1.116 39.114 38.000 -0.003 0.000 1.403 252 I HN -0.068 nan 8.210 nan 0.000 0.484 253 T N 3.580 118.084 114.554 -0.083 0.000 2.982 253 T HA 0.524 5.257 4.350 0.637 0.000 0.321 253 T C 0.357 175.025 174.700 -0.053 0.000 1.229 253 T CA 0.285 62.342 62.100 -0.072 0.000 1.044 253 T CB 1.445 70.261 68.868 -0.087 0.000 1.184 253 T HN 0.937 nan 8.240 nan 0.000 0.477 254 G N 2.296 111.074 108.800 -0.037 0.000 2.143 254 G HA2 -0.192 4.150 3.960 0.637 0.000 0.248 254 G HA3 -0.192 4.150 3.960 0.637 0.000 0.248 254 G C 0.189 175.081 174.900 -0.014 0.000 0.991 254 G CA 0.643 45.729 45.100 -0.024 0.000 0.689 254 G HN 1.242 nan 8.290 nan 0.000 0.522 255 S N -0.433 115.262 115.700 -0.010 0.000 2.489 255 S HA 0.767 5.620 4.470 0.637 0.000 0.291 255 S C 0.128 174.732 174.600 0.006 0.000 1.151 255 S CA -0.837 57.368 58.200 0.007 0.000 1.082 255 S CB 0.828 64.046 63.200 0.029 0.000 1.019 255 S HN 0.478 nan 8.310 nan 0.000 0.492 256 I N 5.233 125.806 120.570 0.005 0.000 2.355 256 I HA 0.390 4.942 4.170 0.637 0.000 0.288 256 I C -0.572 175.550 176.117 0.009 0.000 0.999 256 I CA -0.574 60.724 61.300 -0.002 0.000 1.163 256 I CB 1.473 39.461 38.000 -0.020 0.000 1.316 256 I HN 0.568 nan 8.210 nan 0.000 0.454 257 I N 6.952 127.533 120.570 0.019 0.000 2.304 257 I HA 0.216 4.769 4.170 0.637 0.000 0.291 257 I C 0.283 176.401 176.117 0.002 0.000 1.018 257 I CA -0.637 60.678 61.300 0.024 0.000 1.260 257 I CB 0.619 38.653 38.000 0.057 0.000 1.390 257 I HN 0.440 nan 8.210 nan 0.000 0.475 258 K N 5.292 125.688 120.400 -0.006 0.000 2.368 258 K HA 0.294 4.996 4.320 0.637 0.000 0.282 258 K C -0.554 176.035 176.600 -0.017 0.000 1.035 258 K CA -0.180 56.097 56.287 -0.015 0.000 0.973 258 K CB 1.276 33.768 32.500 -0.014 0.000 0.957 258 K HN 0.358 nan 8.250 nan 0.000 0.474 259 V N 4.223 124.123 119.914 -0.023 0.000 2.313 259 V HA 0.042 4.545 4.120 0.637 0.000 0.262 259 V C -0.245 175.832 176.094 -0.029 0.000 1.011 259 V CA -0.454 61.831 62.300 -0.025 0.000 0.858 259 V CB 0.393 32.201 31.823 -0.025 0.000 1.104 259 V HN 0.891 nan 8.190 nan 0.000 0.456 260 D N 1.339 121.725 120.400 -0.022 0.000 2.539 260 D HA 0.158 5.180 4.640 0.637 0.000 0.232 260 D C 1.375 177.671 176.300 -0.007 0.000 1.256 260 D CA 0.408 54.398 54.000 -0.018 0.000 0.810 260 D CB 0.694 41.485 40.800 -0.015 0.000 1.090 260 D HN 0.594 nan 8.370 nan 0.000 0.519 261 G N 0.556 109.351 108.800 -0.009 0.000 2.203 261 G HA2 -0.109 4.234 3.960 0.637 0.000 0.263 261 G HA3 -0.109 4.234 3.960 0.637 0.000 0.263 261 G C 1.259 176.159 174.900 0.000 0.000 1.012 261 G CA 0.762 45.860 45.100 -0.004 0.000 0.749 261 G HN 1.451 nan 8.290 nan 0.000 0.512 262 G N -1.811 106.990 108.800 0.001 0.000 2.159 262 G HA2 -0.148 4.194 3.960 0.637 0.000 0.256 262 G HA3 -0.148 4.194 3.960 0.637 0.000 0.256 262 G C 1.146 176.053 174.900 0.011 0.000 0.977 262 G CA 1.067 46.169 45.100 0.003 0.000 0.652 262 G HN 1.605 nan 8.290 nan 0.000 0.531 263 L N 2.063 123.299 121.223 0.023 0.000 2.046 263 L HA 0.024 4.747 4.340 0.637 0.000 0.208 263 L C 2.908 179.807 176.870 0.048 0.000 1.077 263 L CA 3.334 58.202 54.840 0.047 0.000 0.747 263 L CB -0.637 41.468 42.059 0.078 0.000 0.896 263 L HN 0.790 nan 8.230 nan 0.000 0.432 264 S N -1.218 114.505 115.700 0.039 0.000 2.469 264 S HA -0.133 4.719 4.470 0.637 0.000 0.238 264 S C 1.763 176.384 174.600 0.035 0.000 0.998 264 S CA 1.254 59.478 58.200 0.040 0.000 0.957 264 S CB -0.870 62.346 63.200 0.026 0.000 0.764 264 S HN 0.544 nan 8.310 nan 0.000 0.514 265 L N 1.213 122.450 121.223 0.024 0.000 2.558 265 L HA 0.265 4.988 4.340 0.637 0.000 0.225 265 L C -0.058 176.820 176.870 0.013 0.000 1.128 265 L CA -0.171 54.682 54.840 0.022 0.000 0.868 265 L CB -0.069 41.998 42.059 0.014 0.000 1.006 265 L HN 0.164 nan 8.230 nan 0.000 0.454 266 V N 0.646 120.556 119.914 -0.008 0.000 2.385 266 V HA 0.086 4.588 4.120 0.637 0.000 0.269 266 V C 0.172 176.231 176.094 -0.059 0.000 1.043 266 V CA -0.847 61.404 62.300 -0.083 0.000 0.906 266 V CB 0.277 32.045 31.823 -0.092 0.000 0.995 266 V HN 0.366 nan 8.190 nan 0.000 0.467 267 H N 3.516 122.590 119.070 0.007 0.000 2.671 267 H HA 0.687 5.626 4.556 0.638 0.000 0.372 267 H C 0.466 175.790 175.328 -0.006 0.000 1.227 267 H CA 0.063 56.114 56.048 0.005 0.000 1.426 267 H CB 0.387 30.151 29.762 0.004 0.000 1.480 267 H HN 0.742 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.950 122.820 0.217 0.000 2.254 268 A HA 0.000 4.702 4.320 0.637 0.000 0.244 268 A CA 0.000 52.111 52.037 0.122 0.000 0.836 268 A CB 0.000 19.049 19.000 0.081 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486