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 3ce9_1_A DATA FIRST_RESID 5 DATA SEQUENCE SHRIAIPLIL EVGNNKIYNI GQIIKKGNFK RVSLYFGEGI YELFGETIEK DATA SEQUENCE SIKSSNIEIE AVETVKNIDF DEIGTNAFKI PAEVDALIGI GGGKAIDAVK DATA SEQUENCE YXAFLRKLPF ISVPTSTSND GFSSPVASLL INGKRTSVPA KTPDGIVVDI DATA SEQUENCE DVIKGSPEKF IYSGIGDLVS NITALYDWKF EEENHKSIID DFAVXISKKS DATA SEQUENCE VNSFVRTDFK SIKDEVFLKE LVDSLTXNGI AXEIAGNSSP ASGAEHLISH DATA SEQUENCE ALDKFLPNPQ LHGIQVGVAT YIXSKVHKHR EERIKKILSD TGFFNYVKGL DATA SEQUENCE NXKKSDFKRA ISEAHLIKPA RYTYLHVEKN CETAKEIVDT DEILRNILV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.682 174.600 0.136 0.000 1.055 5 S CA 0.000 58.257 58.200 0.095 0.000 1.107 5 S CB 0.000 63.237 63.200 0.062 0.000 0.593 6 H N 2.273 121.362 119.070 0.032 0.000 2.806 6 H HA 0.650 5.212 4.556 0.010 0.000 0.367 6 H C -1.210 174.140 175.328 0.035 0.000 1.136 6 H CA -0.808 55.261 56.048 0.035 0.000 1.178 6 H CB 1.198 30.984 29.762 0.040 0.000 1.718 6 H HN 0.238 nan 8.280 nan 0.000 0.540 7 R N 4.221 124.482 120.500 -0.397 0.000 2.460 7 R HA 0.418 4.765 4.340 0.011 0.000 0.303 7 R C -0.249 175.837 176.300 -0.357 0.000 0.968 7 R CA -0.908 54.984 56.100 -0.346 0.000 0.889 7 R CB 1.196 31.434 30.300 -0.104 0.000 1.123 7 R HN 0.568 nan 8.270 nan 0.000 0.455 8 I N 1.666 122.078 120.570 -0.264 0.000 2.321 8 I HA 0.350 4.527 4.170 0.011 0.000 0.291 8 I C 0.153 176.258 176.117 -0.019 0.000 0.998 8 I CA -0.642 60.598 61.300 -0.101 0.000 1.227 8 I CB 1.817 39.781 38.000 -0.060 0.000 1.368 8 I HN 0.527 nan 8.210 nan 0.000 0.466 9 A N 8.261 131.096 122.820 0.025 0.000 2.644 9 A HA 0.516 4.842 4.320 0.011 0.000 0.343 9 A C -0.238 177.373 177.584 0.046 0.000 1.324 9 A CA -0.525 51.533 52.037 0.035 0.000 0.846 9 A CB -0.050 18.977 19.000 0.046 0.000 1.128 9 A HN 0.501 nan 8.150 nan 0.000 0.484 10 I N 2.596 123.193 120.570 0.044 0.000 2.588 10 I HA 0.176 4.352 4.170 0.011 0.000 0.283 10 I C -1.982 174.161 176.117 0.043 0.000 1.119 10 I CA -2.012 59.318 61.300 0.050 0.000 1.419 10 I CB 0.164 38.198 38.000 0.056 0.000 1.394 10 I HN 0.336 nan 8.210 nan 0.000 0.562 11 P HA 0.026 nan 4.420 nan 0.000 0.265 11 P C 0.728 178.049 177.300 0.034 0.000 1.193 11 P CA -0.279 62.845 63.100 0.040 0.000 0.765 11 P CB 0.756 32.476 31.700 0.032 0.000 0.823 12 L N 4.038 125.282 121.223 0.035 0.000 2.109 12 L HA 0.102 4.448 4.340 0.011 0.000 0.207 12 L C 0.651 177.529 176.870 0.014 0.000 1.086 12 L CA 1.625 56.477 54.840 0.021 0.000 0.760 12 L CB -0.132 41.938 42.059 0.017 0.000 0.910 12 L HN 0.291 nan 8.230 nan 0.000 0.437 13 I N 0.579 121.161 120.570 0.021 0.000 2.389 13 I HA 0.286 4.463 4.170 0.011 0.000 0.288 13 I C -1.166 174.959 176.117 0.013 0.000 0.999 13 I CA -0.329 60.978 61.300 0.013 0.000 1.129 13 I CB 1.484 39.493 38.000 0.016 0.000 1.288 13 I HN -0.116 nan 8.210 nan 0.000 0.444 14 L N 6.824 128.054 121.223 0.012 0.000 2.446 14 L HA 0.496 4.842 4.340 0.011 0.000 0.268 14 L C -0.901 175.975 176.870 0.011 0.000 0.975 14 L CA -0.436 54.414 54.840 0.017 0.000 0.848 14 L CB 1.629 43.703 42.059 0.025 0.000 1.225 14 L HN 0.499 nan 8.230 nan 0.000 0.410 15 E N 3.965 124.168 120.200 0.005 0.000 2.283 15 E HA 0.446 4.802 4.350 0.011 0.000 0.258 15 E C -1.315 175.276 176.600 -0.014 0.000 0.893 15 E CA -0.397 55.999 56.400 -0.005 0.000 0.798 15 E CB 3.272 32.963 29.700 -0.015 0.000 1.242 15 E HN 0.146 nan 8.360 nan 0.000 0.414 16 V N 1.878 121.787 119.914 -0.009 0.000 2.443 16 V HA 0.853 4.980 4.120 0.011 0.000 0.293 16 V C 0.441 176.524 176.094 -0.018 0.000 1.021 16 V CA -0.189 62.100 62.300 -0.019 0.000 0.848 16 V CB 1.433 33.254 31.823 -0.003 0.000 0.998 16 V HN 0.841 nan 8.190 nan 0.000 0.424 17 G N 4.594 113.376 108.800 -0.031 0.000 2.404 17 G HA2 0.138 4.105 3.960 0.011 0.000 0.253 17 G HA3 0.138 4.105 3.960 0.011 0.000 0.253 17 G C -1.623 173.259 174.900 -0.029 0.000 1.253 17 G CA -0.753 44.335 45.100 -0.021 0.000 0.917 17 G HN 0.446 nan 8.290 nan 0.000 0.480 18 N N 1.171 119.861 118.700 -0.018 0.000 2.487 18 N HA 0.386 5.132 4.740 0.011 0.000 0.292 18 N C -0.134 175.369 175.510 -0.012 0.000 1.108 18 N CA -0.350 52.689 53.050 -0.018 0.000 0.956 18 N CB 1.159 39.639 38.487 -0.011 0.000 1.176 18 N HN 0.550 nan 8.380 nan 0.000 0.484 19 N N 0.272 118.964 118.700 -0.013 0.000 2.754 19 N HA -0.145 4.601 4.740 0.011 0.000 0.248 19 N C 0.387 175.918 175.510 0.036 0.000 1.093 19 N CA 0.573 53.630 53.050 0.012 0.000 0.699 19 N CB -0.394 38.101 38.487 0.013 0.000 1.016 19 N HN 0.531 nan 8.380 nan 0.000 0.552 20 K N -0.298 120.100 120.400 -0.004 0.000 2.128 20 K HA 0.222 4.549 4.320 0.011 0.000 0.202 20 K C 1.925 178.517 176.600 -0.014 0.000 1.050 20 K CA 0.177 56.456 56.287 -0.014 0.000 0.966 20 K CB 0.146 32.614 32.500 -0.052 0.000 0.759 20 K HN 0.192 nan 8.250 nan 0.000 0.454 21 I N 0.753 121.299 120.570 -0.039 0.000 2.163 21 I HA -0.280 3.896 4.170 0.011 0.000 0.243 21 I C 2.321 178.463 176.117 0.043 0.000 1.085 21 I CA 1.309 62.580 61.300 -0.049 0.000 1.347 21 I CB -1.083 36.841 38.000 -0.127 0.000 1.044 21 I HN 0.095 nan 8.210 nan 0.000 0.408 22 Y N 2.230 122.510 120.300 -0.034 0.000 2.315 22 Y HA -0.187 4.369 4.550 0.010 0.000 0.288 22 Y C 1.783 177.679 175.900 -0.006 0.000 1.154 22 Y CA 1.541 59.637 58.100 -0.007 0.000 1.229 22 Y CB -0.151 38.306 38.460 -0.004 0.000 0.980 22 Y HN 0.269 nan 8.280 nan 0.000 0.540 23 N N -0.069 118.646 118.700 0.025 0.000 2.234 23 N HA 0.034 4.781 4.740 0.011 0.000 0.227 23 N C 1.475 176.959 175.510 -0.044 0.000 1.151 23 N CA 0.243 53.271 53.050 -0.035 0.000 0.865 23 N CB 0.058 38.575 38.487 0.050 0.000 1.066 23 N HN 0.415 nan 8.380 nan 0.000 0.515 24 I N 1.069 121.609 120.570 -0.050 0.000 2.335 24 I HA -0.168 4.009 4.170 0.011 0.000 0.251 24 I C 2.062 178.162 176.117 -0.028 0.000 1.129 24 I CA 1.270 62.547 61.300 -0.039 0.000 1.402 24 I CB -0.147 37.828 38.000 -0.042 0.000 1.069 24 I HN 0.127 nan 8.210 nan 0.000 0.424 25 G N -0.529 108.244 108.800 -0.046 0.000 2.480 25 G HA2 -0.364 3.603 3.960 0.011 0.000 0.216 25 G HA3 -0.364 3.603 3.960 0.011 0.000 0.216 25 G C 1.561 176.449 174.900 -0.020 0.000 1.200 25 G CA 0.933 46.015 45.100 -0.029 0.000 0.782 25 G HN 0.542 nan 8.290 nan 0.000 0.554 26 Q N -0.198 119.582 119.800 -0.033 0.000 2.167 26 Q HA 0.021 4.368 4.340 0.011 0.000 0.202 26 Q C 2.555 178.544 176.000 -0.018 0.000 0.970 26 Q CA 0.710 56.498 55.803 -0.024 0.000 0.855 26 Q CB -0.163 28.561 28.738 -0.023 0.000 0.911 26 Q HN 0.582 nan 8.270 nan 0.000 0.438 27 I N 1.187 121.748 120.570 -0.014 0.000 2.252 27 I HA -0.251 3.925 4.170 0.011 0.000 0.245 27 I C 2.282 178.398 176.117 -0.002 0.000 1.102 27 I CA 1.058 62.352 61.300 -0.010 0.000 1.385 27 I CB -0.168 37.825 38.000 -0.011 0.000 1.064 27 I HN 0.374 nan 8.210 nan 0.000 0.414 28 I N -1.853 118.729 120.570 0.020 0.000 3.578 28 I HA 0.001 4.177 4.170 0.011 0.000 0.295 28 I C 2.145 178.260 176.117 -0.004 0.000 1.280 28 I CA 0.530 61.872 61.300 0.070 0.000 1.347 28 I CB -0.209 37.901 38.000 0.182 0.000 1.051 28 I HN -0.035 nan 8.210 nan 0.000 0.460 29 K N 2.618 123.000 120.400 -0.030 0.000 2.211 29 K HA -0.184 4.142 4.320 0.011 0.000 0.204 29 K C 2.070 178.582 176.600 -0.146 0.000 1.047 29 K CA 1.503 57.748 56.287 -0.071 0.000 0.935 29 K CB -0.329 32.144 32.500 -0.044 0.000 0.728 29 K HN 0.422 nan 8.250 nan 0.000 0.452 30 K N -0.718 119.605 120.400 -0.129 0.000 2.211 30 K HA -0.098 4.228 4.320 0.011 0.000 0.204 30 K C 1.644 178.088 176.600 -0.260 0.000 1.047 30 K CA 1.518 57.719 56.287 -0.145 0.000 0.935 30 K CB -0.351 32.095 32.500 -0.091 0.000 0.728 30 K HN 0.325 nan 8.250 nan 0.000 0.452 31 G N 0.326 108.846 108.800 -0.466 0.000 2.712 31 G HA2 -0.154 3.812 3.960 0.011 0.000 0.212 31 G HA3 -0.154 3.812 3.960 0.011 0.000 0.212 31 G C 0.118 174.405 174.900 -1.021 0.000 1.142 31 G CA 0.089 44.620 45.100 -0.948 0.000 0.789 31 G HN 0.422 nan 8.290 nan 0.000 0.535 32 N N -0.715 117.617 118.700 -0.613 0.000 2.725 32 N HA -0.144 4.602 4.740 0.011 0.000 0.249 32 N C -0.563 174.795 175.510 -0.254 0.000 1.103 32 N CA 0.675 53.524 53.050 -0.335 0.000 0.707 32 N CB -1.704 36.656 38.487 -0.212 0.000 1.043 32 N HN 0.294 nan 8.380 nan 0.000 0.553 33 F N 0.340 120.289 119.950 -0.003 0.000 2.484 33 F HA 0.133 4.666 4.527 0.010 0.000 0.360 33 F C 1.879 177.680 175.800 0.002 0.000 1.101 33 F CA -0.423 57.578 58.000 0.001 0.000 1.251 33 F CB 0.551 39.553 39.000 0.002 0.000 1.132 33 F HN -0.226 nan 8.300 nan 0.000 0.570 34 K N 1.047 121.561 120.400 0.189 0.000 2.308 34 K HA 0.185 4.512 4.320 0.011 0.000 0.197 34 K C 0.505 177.160 176.600 0.093 0.000 1.049 34 K CA 0.087 56.437 56.287 0.104 0.000 0.991 34 K CB 0.310 32.852 32.500 0.070 0.000 0.836 34 K HN 0.657 nan 8.250 nan 0.000 0.500 35 R N 0.622 121.181 120.500 0.099 0.000 2.549 35 R HA 0.348 4.695 4.340 0.011 0.000 0.291 35 R C -1.290 175.030 176.300 0.033 0.000 1.164 35 R CA -0.390 55.745 56.100 0.059 0.000 0.973 35 R CB 1.690 32.016 30.300 0.043 0.000 1.210 35 R HN 0.138 nan 8.270 nan 0.000 0.422 36 V N 0.115 120.040 119.914 0.019 0.000 3.019 36 V HA 0.778 4.904 4.120 0.011 0.000 0.317 36 V C -0.560 175.538 176.094 0.007 0.000 1.094 36 V CA -0.647 61.642 62.300 -0.017 0.000 1.000 36 V CB 2.202 33.998 31.823 -0.045 0.000 1.060 36 V HN 0.632 nan 8.190 nan 0.000 0.443 37 S N 2.434 118.149 115.700 0.025 0.000 2.482 37 S HA 0.758 5.234 4.470 0.011 0.000 0.303 37 S C -0.618 174.010 174.600 0.047 0.000 1.091 37 S CA -0.613 57.608 58.200 0.034 0.000 1.057 37 S CB 1.221 64.492 63.200 0.119 0.000 1.031 37 S HN 0.715 nan 8.310 nan 0.000 0.485 38 L N 3.330 124.525 121.223 -0.047 0.000 2.295 38 L HA 0.528 4.875 4.340 0.011 0.000 0.285 38 L C -1.393 175.359 176.870 -0.196 0.000 1.035 38 L CA -0.695 54.113 54.840 -0.054 0.000 0.806 38 L CB 0.572 42.660 42.059 0.049 0.000 1.214 38 L HN 0.622 nan 8.230 nan 0.000 0.426 39 Y N 2.559 122.809 120.300 -0.083 0.000 2.328 39 Y HA 0.488 5.044 4.550 0.011 0.000 0.336 39 Y C -0.416 175.418 175.900 -0.111 0.000 0.960 39 Y CA -0.416 57.685 58.100 0.002 0.000 1.134 39 Y CB 1.409 39.880 38.460 0.017 0.000 1.166 39 Y HN 0.292 nan 8.280 nan 0.000 0.464 40 F N 1.266 121.323 119.950 0.179 0.000 2.443 40 F HA 0.620 5.154 4.527 0.011 0.000 0.335 40 F C 1.019 176.908 175.800 0.149 0.000 1.104 40 F CA -1.032 57.070 58.000 0.171 0.000 1.013 40 F CB 1.417 40.532 39.000 0.193 0.000 1.136 40 F HN 0.593 nan 8.300 nan 0.000 0.470 41 G N 1.465 110.449 108.800 0.305 0.000 2.699 41 G HA2 0.132 4.098 3.960 0.011 0.000 0.246 41 G HA3 0.132 4.098 3.960 0.011 0.000 0.246 41 G C -0.472 174.557 174.900 0.215 0.000 1.219 41 G CA -0.623 44.605 45.100 0.213 0.000 0.866 41 G HN 0.681 nan 8.290 nan 0.000 0.572 42 E N -0.287 120.002 120.200 0.148 0.000 2.415 42 E HA 0.327 4.683 4.350 0.011 0.000 0.263 42 E C 1.293 177.960 176.600 0.111 0.000 0.995 42 E CA 1.125 57.594 56.400 0.115 0.000 0.915 42 E CB 0.504 30.256 29.700 0.086 0.000 0.951 42 E HN 0.912 nan 8.360 nan 0.000 0.449 43 G N 3.505 112.358 108.800 0.088 0.000 2.284 43 G HA2 -0.296 3.671 3.960 0.011 0.000 0.247 43 G HA3 -0.296 3.671 3.960 0.011 0.000 0.247 43 G C 0.903 175.834 174.900 0.052 0.000 1.012 43 G CA 0.205 45.339 45.100 0.056 0.000 0.618 43 G HN 0.510 nan 8.290 nan 0.000 0.521 44 I N 0.173 120.827 120.570 0.141 0.000 2.315 44 I HA -0.029 4.148 4.170 0.011 0.000 0.248 44 I C 2.214 178.401 176.117 0.117 0.000 1.117 44 I CA 1.639 63.066 61.300 0.213 0.000 1.404 44 I CB -1.307 36.943 38.000 0.416 0.000 1.071 44 I HN 0.411 nan 8.210 nan 0.000 0.419 45 Y N 2.250 122.451 120.300 -0.164 0.000 2.181 45 Y HA -0.280 4.276 4.550 0.011 0.000 0.288 45 Y C 2.614 178.326 175.900 -0.314 0.000 1.146 45 Y CA 2.074 59.824 58.100 -0.584 0.000 1.164 45 Y CB -0.105 37.883 38.460 -0.787 0.000 0.982 45 Y HN 0.146 nan 8.280 nan 0.000 0.515 46 E N 0.406 120.568 120.200 -0.063 0.000 2.130 46 E HA -0.215 4.141 4.350 0.011 0.000 0.196 46 E C 1.904 178.344 176.600 -0.266 0.000 0.998 46 E CA 2.044 58.383 56.400 -0.100 0.000 0.806 46 E CB -0.509 29.157 29.700 -0.056 0.000 0.738 46 E HN 0.622 nan 8.360 nan 0.000 0.459 47 L N -1.625 119.358 121.223 -0.400 0.000 2.084 47 L HA 0.005 4.351 4.340 0.011 0.000 0.202 47 L C 1.278 177.670 176.870 -0.798 0.000 1.074 47 L CA 0.859 55.243 54.840 -0.761 0.000 0.757 47 L CB -0.124 41.186 42.059 -1.250 0.000 0.918 47 L HN 0.117 nan 8.230 nan 0.000 0.444 48 F N -1.588 118.287 119.950 -0.125 0.000 2.798 48 F HA 0.325 4.858 4.527 0.011 0.000 0.328 48 F C 1.951 177.632 175.800 -0.199 0.000 1.098 48 F CA -0.068 57.880 58.000 -0.086 0.000 1.172 48 F CB -0.712 38.309 39.000 0.036 0.000 1.072 48 F HN -0.150 nan 8.300 nan 0.000 0.555 49 G N 0.614 109.108 108.800 -0.510 0.000 2.433 49 G HA2 -0.183 3.784 3.960 0.011 0.000 0.216 49 G HA3 -0.183 3.784 3.960 0.011 0.000 0.216 49 G C 1.578 176.115 174.900 -0.605 0.000 1.186 49 G CA 0.874 45.303 45.100 -1.119 0.000 0.779 49 G HN 0.297 nan 8.290 nan 0.000 0.543 50 E N 0.098 119.984 120.200 -0.524 0.000 2.058 50 E HA -0.130 4.226 4.350 0.011 0.000 0.194 50 E C 2.795 179.368 176.600 -0.045 0.000 0.997 50 E CA 1.610 57.915 56.400 -0.157 0.000 0.801 50 E CB -0.524 29.121 29.700 -0.091 0.000 0.746 50 E HN 0.342 nan 8.360 nan 0.000 0.450 51 T N 2.004 116.548 114.554 -0.015 0.000 2.684 51 T HA -0.162 4.195 4.350 0.011 0.000 0.267 51 T C 2.088 176.804 174.700 0.028 0.000 1.036 51 T CA 1.101 63.233 62.100 0.055 0.000 1.148 51 T CB -0.266 68.692 68.868 0.150 0.000 0.863 51 T HN 0.120 nan 8.240 nan 0.000 0.436 52 I N 0.737 121.345 120.570 0.064 0.000 2.179 52 I HA -0.170 4.006 4.170 0.011 0.000 0.242 52 I C 2.767 178.925 176.117 0.069 0.000 1.088 52 I CA 1.441 62.791 61.300 0.082 0.000 1.357 52 I CB -0.395 37.715 38.000 0.184 0.000 1.051 52 I HN 0.333 nan 8.210 nan 0.000 0.409 53 E N 0.713 120.972 120.200 0.098 0.000 2.077 53 E HA -0.258 4.098 4.350 0.011 0.000 0.193 53 E C 2.213 178.837 176.600 0.039 0.000 0.989 53 E CA 1.185 57.643 56.400 0.097 0.000 0.800 53 E CB -0.009 29.772 29.700 0.135 0.000 0.746 53 E HN 0.356 nan 8.360 nan 0.000 0.452 54 K N 0.334 120.742 120.400 0.013 0.000 2.009 54 K HA -0.151 4.175 4.320 0.011 0.000 0.210 54 K C 2.426 178.991 176.600 -0.058 0.000 1.049 54 K CA 1.322 57.599 56.287 -0.017 0.000 0.929 54 K CB -0.217 32.268 32.500 -0.026 0.000 0.714 54 K HN -0.056 nan 8.250 nan 0.000 0.440 55 S N 0.717 116.358 115.700 -0.099 0.000 2.370 55 S HA -0.120 4.357 4.470 0.011 0.000 0.226 55 S C 1.910 176.464 174.600 -0.077 0.000 1.033 55 S CA 1.151 59.258 58.200 -0.155 0.000 1.011 55 S CB -0.181 62.900 63.200 -0.198 0.000 0.852 55 S HN 0.242 nan 8.310 nan 0.000 0.457 56 I N 0.820 121.372 120.570 -0.030 0.000 2.233 56 I HA -0.128 4.048 4.170 0.011 0.000 0.243 56 I C 2.562 178.681 176.117 0.005 0.000 1.093 56 I CA 1.105 62.405 61.300 0.000 0.000 1.380 56 I CB -0.284 37.732 38.000 0.026 0.000 1.067 56 I HN 0.251 nan 8.210 nan 0.000 0.413 57 K N 0.743 121.147 120.400 0.006 0.000 2.097 57 K HA -0.134 4.193 4.320 0.011 0.000 0.206 57 K C 2.122 178.720 176.600 -0.003 0.000 1.049 57 K CA 1.831 58.123 56.287 0.009 0.000 0.933 57 K CB -0.203 32.306 32.500 0.014 0.000 0.717 57 K HN 0.378 nan 8.250 nan 0.000 0.442 58 S N -0.113 115.574 115.700 -0.021 0.000 2.561 58 S HA 0.025 4.501 4.470 0.011 0.000 0.225 58 S C 1.509 176.095 174.600 -0.024 0.000 0.977 58 S CA 0.506 58.690 58.200 -0.026 0.000 0.926 58 S CB 0.270 63.442 63.200 -0.047 0.000 0.769 58 S HN -0.033 nan 8.310 nan 0.000 0.533 59 S N 1.934 117.622 115.700 -0.020 0.000 2.572 59 S HA 0.293 4.769 4.470 0.011 0.000 0.228 59 S C -0.005 174.594 174.600 -0.002 0.000 0.963 59 S CA -0.395 57.797 58.200 -0.015 0.000 0.939 59 S CB -0.450 62.741 63.200 -0.015 0.000 0.804 59 S HN 0.562 nan 8.310 nan 0.000 0.480 60 N N 1.117 119.818 118.700 0.002 0.000 2.780 60 N HA -0.135 4.612 4.740 0.011 0.000 0.248 60 N C -1.010 174.512 175.510 0.020 0.000 1.102 60 N CA 0.556 53.611 53.050 0.009 0.000 0.697 60 N CB -1.486 37.004 38.487 0.004 0.000 1.028 60 N HN 0.473 nan 8.380 nan 0.000 0.554 61 I N 0.272 120.859 120.570 0.029 0.000 2.404 61 I HA 0.223 4.399 4.170 0.011 0.000 0.293 61 I C 0.454 176.596 176.117 0.041 0.000 0.992 61 I CA -0.881 60.448 61.300 0.048 0.000 1.149 61 I CB 1.435 39.478 38.000 0.072 0.000 1.315 61 I HN -0.111 nan 8.210 nan 0.000 0.446 62 E N 6.327 126.552 120.200 0.043 0.000 2.354 62 E HA 0.399 4.755 4.350 0.011 0.000 0.269 62 E C -0.476 176.145 176.600 0.036 0.000 1.036 62 E CA -0.216 56.205 56.400 0.035 0.000 0.876 62 E CB 1.771 31.489 29.700 0.031 0.000 1.009 62 E HN 0.428 nan 8.360 nan 0.000 0.416 63 I N 2.349 122.938 120.570 0.031 0.000 2.355 63 I HA 0.044 4.220 4.170 0.011 0.000 0.288 63 I C 1.332 177.459 176.117 0.018 0.000 0.999 63 I CA -0.351 60.966 61.300 0.030 0.000 1.163 63 I CB 1.459 39.484 38.000 0.043 0.000 1.316 63 I HN 0.455 nan 8.210 nan 0.000 0.454 64 E N 5.715 125.923 120.200 0.012 0.000 2.076 64 E HA 0.123 4.479 4.350 0.011 0.000 0.190 64 E C 0.167 176.760 176.600 -0.012 0.000 0.979 64 E CA 0.858 57.261 56.400 0.005 0.000 0.807 64 E CB 0.411 30.117 29.700 0.010 0.000 0.761 64 E HN 0.713 nan 8.360 nan 0.000 0.454 65 A N -0.834 121.968 122.820 -0.030 0.000 2.605 65 A HA 0.585 4.912 4.320 0.011 0.000 0.294 65 A C -1.663 175.857 177.584 -0.107 0.000 1.062 65 A CA -0.607 51.386 52.037 -0.073 0.000 0.682 65 A CB 1.715 20.660 19.000 -0.093 0.000 1.278 65 A HN -0.017 nan 8.150 nan 0.000 0.410 66 V N 2.563 122.410 119.914 -0.111 0.000 2.444 66 V HA 0.634 4.761 4.120 0.011 0.000 0.294 66 V C -0.572 175.421 176.094 -0.170 0.000 1.022 66 V CA -0.470 61.783 62.300 -0.079 0.000 0.850 66 V CB 1.427 33.241 31.823 -0.015 0.000 0.992 66 V HN 0.920 nan 8.190 nan 0.000 0.426 67 E N 1.968 122.026 120.200 -0.238 0.000 2.410 67 E HA 0.597 4.953 4.350 0.011 0.000 0.269 67 E C -1.003 175.604 176.600 0.012 0.000 0.937 67 E CA -0.763 55.519 56.400 -0.197 0.000 0.793 67 E CB 2.410 31.883 29.700 -0.377 0.000 1.314 67 E HN 0.527 nan 8.360 nan 0.000 0.447 68 T N 0.517 115.112 114.554 0.068 0.000 2.823 68 T HA 0.399 4.755 4.350 0.011 0.000 0.279 68 T C -0.145 174.666 174.700 0.186 0.000 0.998 68 T CA -0.601 61.588 62.100 0.149 0.000 0.994 68 T CB 1.290 70.207 68.868 0.083 0.000 0.960 68 T HN 0.116 nan 8.240 nan 0.000 0.448 69 V N 4.195 124.233 119.914 0.208 0.000 2.383 69 V HA 0.311 4.438 4.120 0.011 0.000 0.275 69 V C 0.917 177.077 176.094 0.110 0.000 1.036 69 V CA -0.366 62.032 62.300 0.162 0.000 0.889 69 V CB 1.178 33.090 31.823 0.148 0.000 0.985 69 V HN 0.856 nan 8.190 nan 0.000 0.459 70 K N 2.879 123.328 120.400 0.082 0.000 2.360 70 K HA 0.292 4.618 4.320 0.011 0.000 0.196 70 K C 0.220 176.849 176.600 0.049 0.000 1.049 70 K CA 0.063 56.388 56.287 0.063 0.000 1.049 70 K CB 0.439 32.971 32.500 0.054 0.000 0.881 70 K HN 0.657 nan 8.250 nan 0.000 0.542 71 N N -0.267 118.456 118.700 0.039 0.000 3.227 71 N HA 0.197 4.943 4.740 0.011 0.000 0.241 71 N C -1.280 174.233 175.510 0.006 0.000 1.480 71 N CA -0.616 52.449 53.050 0.025 0.000 0.886 71 N CB 1.172 39.673 38.487 0.024 0.000 1.406 71 N HN -0.045 nan 8.380 nan 0.000 0.514 72 I N -2.218 118.351 120.570 -0.001 0.000 3.762 72 I HA 0.474 4.650 4.170 0.011 0.000 0.333 72 I C -0.190 175.913 176.117 -0.023 0.000 1.566 72 I CA -0.387 60.897 61.300 -0.026 0.000 1.129 72 I CB 0.214 38.195 38.000 -0.032 0.000 1.218 72 I HN 0.234 nan 8.210 nan 0.000 0.456 73 D N 1.478 121.876 120.400 -0.003 0.000 2.371 73 D HA -0.003 4.643 4.640 0.011 0.000 0.256 73 D C 0.886 177.207 176.300 0.035 0.000 1.193 73 D CA -0.071 53.945 54.000 0.027 0.000 0.881 73 D CB 0.706 41.526 40.800 0.033 0.000 1.143 73 D HN 0.296 nan 8.370 nan 0.000 0.473 74 F N 3.586 123.490 119.950 -0.076 0.000 2.091 74 F HA -0.233 4.300 4.527 0.010 0.000 0.299 74 F C 1.552 177.349 175.800 -0.004 0.000 1.103 74 F CA 1.719 59.669 58.000 -0.083 0.000 1.228 74 F CB 0.124 39.067 39.000 -0.094 0.000 0.984 74 F HN 0.387 nan 8.300 nan 0.000 0.477 75 D N -0.097 120.415 120.400 0.187 0.000 2.117 75 D HA -0.150 4.497 4.640 0.011 0.000 0.197 75 D C 2.376 178.673 176.300 -0.004 0.000 0.987 75 D CA 1.398 55.463 54.000 0.109 0.000 0.829 75 D CB -0.688 40.196 40.800 0.140 0.000 0.961 75 D HN 0.313 nan 8.370 nan 0.000 0.460 76 E N -0.102 120.096 120.200 -0.003 0.000 2.106 76 E HA -0.047 4.309 4.350 0.011 0.000 0.192 76 E C 2.334 178.904 176.600 -0.050 0.000 0.984 76 E CA 0.181 56.575 56.400 -0.010 0.000 0.806 76 E CB -0.322 29.381 29.700 0.006 0.000 0.750 76 E HN 0.405 nan 8.360 nan 0.000 0.458 77 I N 0.059 120.564 120.570 -0.108 0.000 2.179 77 I HA -0.133 4.043 4.170 0.011 0.000 0.242 77 I C 2.801 178.817 176.117 -0.168 0.000 1.088 77 I CA 1.409 62.621 61.300 -0.146 0.000 1.357 77 I CB -0.607 37.287 38.000 -0.178 0.000 1.051 77 I HN 0.365 nan 8.210 nan 0.000 0.409 78 G N 0.066 108.727 108.800 -0.233 0.000 2.418 78 G HA2 -0.221 3.746 3.960 0.011 0.000 0.217 78 G HA3 -0.221 3.746 3.960 0.011 0.000 0.217 78 G C 1.652 176.593 174.900 0.069 0.000 1.158 78 G CA 1.362 46.395 45.100 -0.112 0.000 0.771 78 G HN 0.270 nan 8.290 nan 0.000 0.545 79 T N 1.536 116.113 114.554 0.038 0.000 2.684 79 T HA -0.142 4.215 4.350 0.011 0.000 0.267 79 T C 2.373 177.108 174.700 0.059 0.000 1.036 79 T CA 1.402 63.550 62.100 0.080 0.000 1.148 79 T CB -0.277 68.619 68.868 0.047 0.000 0.863 79 T HN 0.206 nan 8.240 nan 0.000 0.436 80 N N 1.338 120.038 118.700 0.001 0.000 2.244 80 N HA 0.036 4.782 4.740 0.011 0.000 0.183 80 N C 2.050 177.513 175.510 -0.079 0.000 1.016 80 N CA 1.116 54.160 53.050 -0.009 0.000 0.866 80 N CB -0.585 37.898 38.487 -0.005 0.000 0.980 80 N HN 0.425 nan 8.380 nan 0.000 0.430 81 A N 0.350 123.057 122.820 -0.189 0.000 1.883 81 A HA -0.089 4.237 4.320 0.011 0.000 0.217 81 A C 1.577 178.889 177.584 -0.453 0.000 1.186 81 A CA 1.094 52.890 52.037 -0.402 0.000 0.624 81 A CB -0.827 17.805 19.000 -0.614 0.000 0.822 81 A HN 0.222 nan 8.150 nan 0.000 0.444 82 F N -0.310 119.604 119.950 -0.060 0.000 2.811 82 F HA 0.151 4.684 4.527 0.011 0.000 0.301 82 F C 1.954 177.741 175.800 -0.021 0.000 1.151 82 F CA 0.707 58.680 58.000 -0.044 0.000 1.412 82 F CB 0.112 39.085 39.000 -0.045 0.000 1.113 82 F HN 0.141 nan 8.300 nan 0.000 0.579 83 K N 0.045 120.492 120.400 0.078 0.000 2.379 83 K HA 0.183 4.510 4.320 0.011 0.000 0.194 83 K C 0.576 177.206 176.600 0.051 0.000 1.031 83 K CA 0.050 56.379 56.287 0.070 0.000 1.037 83 K CB 0.299 32.838 32.500 0.064 0.000 0.824 83 K HN 0.172 nan 8.250 nan 0.000 0.516 84 I N 3.784 124.365 120.570 0.018 0.000 2.668 84 I HA -0.018 4.158 4.170 0.011 0.000 0.285 84 I C -2.124 174.008 176.117 0.025 0.000 1.168 84 I CA -1.761 59.556 61.300 0.028 0.000 1.424 84 I CB 0.150 38.138 38.000 -0.020 0.000 1.377 84 I HN -0.151 nan 8.210 nan 0.000 0.560 85 P HA 0.008 nan 4.420 nan 0.000 0.269 85 P C 0.317 177.629 177.300 0.020 0.000 1.209 85 P CA -0.128 62.989 63.100 0.028 0.000 0.776 85 P CB 0.840 32.555 31.700 0.025 0.000 0.876 86 A N 3.145 125.979 122.820 0.022 0.000 2.125 86 A HA -0.158 4.168 4.320 0.011 0.000 0.219 86 A C 1.577 179.170 177.584 0.016 0.000 1.156 86 A CA 1.185 53.233 52.037 0.019 0.000 0.671 86 A CB -0.736 18.278 19.000 0.022 0.000 0.794 86 A HN 0.652 nan 8.150 nan 0.000 0.459 87 E N 0.102 120.313 120.200 0.018 0.000 2.481 87 E HA 0.062 4.419 4.350 0.011 0.000 0.195 87 E C 0.042 176.654 176.600 0.021 0.000 1.047 87 E CA 0.083 56.495 56.400 0.020 0.000 0.867 87 E CB -0.796 28.916 29.700 0.020 0.000 0.858 87 E HN 0.234 nan 8.360 nan 0.000 0.513 88 V N 3.071 122.995 119.914 0.017 0.000 2.521 88 V HA -0.035 4.091 4.120 0.011 0.000 0.286 88 V C 0.662 176.759 176.094 0.005 0.000 1.034 88 V CA 0.343 62.651 62.300 0.013 0.000 1.045 88 V CB 1.059 32.892 31.823 0.017 0.000 0.974 88 V HN 0.008 nan 8.190 nan 0.000 0.480 89 D N 2.692 123.096 120.400 0.006 0.000 2.327 89 D HA 0.398 5.044 4.640 0.011 0.000 0.205 89 D C 0.507 176.760 176.300 -0.078 0.000 0.989 89 D CA 1.177 55.190 54.000 0.021 0.000 0.873 89 D CB 0.628 41.492 40.800 0.107 0.000 0.955 89 D HN 0.740 nan 8.370 nan 0.000 0.515 90 A N -0.323 122.394 122.820 -0.173 0.000 2.594 90 A HA 0.538 4.865 4.320 0.011 0.000 0.296 90 A C -2.025 175.443 177.584 -0.192 0.000 1.056 90 A CA -0.615 51.210 52.037 -0.354 0.000 0.693 90 A CB 0.851 19.206 19.000 -1.076 0.000 1.278 90 A HN -0.023 nan 8.150 nan 0.000 0.408 91 L N 1.647 122.805 121.223 -0.107 0.000 2.322 91 L HA 0.662 5.008 4.340 0.011 0.000 0.281 91 L C -0.377 176.531 176.870 0.063 0.000 1.014 91 L CA -0.251 54.624 54.840 0.059 0.000 0.815 91 L CB 1.331 43.447 42.059 0.096 0.000 1.247 91 L HN 0.607 nan 8.230 nan 0.000 0.421 92 I N 2.079 122.687 120.570 0.065 0.000 2.406 92 I HA 0.541 4.717 4.170 0.011 0.000 0.290 92 I C 0.428 176.575 176.117 0.050 0.000 0.999 92 I CA -0.556 60.717 61.300 -0.045 0.000 1.124 92 I CB 1.944 39.873 38.000 -0.117 0.000 1.289 92 I HN 0.674 nan 8.210 nan 0.000 0.441 93 G N 6.931 115.762 108.800 0.051 0.000 2.370 93 G HA2 0.710 4.676 3.960 0.011 0.000 0.317 93 G HA3 0.710 4.676 3.960 0.011 0.000 0.317 93 G C -0.939 173.921 174.900 -0.066 0.000 1.162 93 G CA -0.275 44.901 45.100 0.126 0.000 0.922 93 G HN 0.412 nan 8.290 nan 0.000 0.454 94 I N 2.222 122.692 120.570 -0.167 0.000 2.411 94 I HA 0.804 4.980 4.170 0.011 0.000 0.284 94 I C 0.588 176.706 176.117 0.002 0.000 1.012 94 I CA -0.100 61.099 61.300 -0.168 0.000 1.119 94 I CB 1.642 39.416 38.000 -0.376 0.000 1.261 94 I HN 0.873 nan 8.210 nan 0.000 0.448 95 G N 3.211 112.028 108.800 0.028 0.000 2.368 95 G HA2 0.452 4.418 3.960 0.011 0.000 0.269 95 G HA3 0.452 4.418 3.960 0.011 0.000 0.269 95 G C -0.496 174.397 174.900 -0.012 0.000 1.291 95 G CA -0.267 44.873 45.100 0.066 0.000 0.903 95 G HN 0.774 nan 8.290 nan 0.000 0.483 96 G N -0.874 107.904 108.800 -0.037 0.000 2.621 96 G HA2 0.525 4.491 3.960 0.011 0.000 0.271 96 G HA3 0.525 4.491 3.960 0.011 0.000 0.271 96 G C 1.451 176.293 174.900 -0.096 0.000 1.236 96 G CA 0.628 45.634 45.100 -0.157 0.000 0.958 96 G HN 1.696 nan 8.290 nan 0.000 0.512 97 G N -0.565 108.150 108.800 -0.142 0.000 2.440 97 G HA2 -0.202 3.764 3.960 0.011 0.000 0.218 97 G HA3 -0.202 3.764 3.960 0.011 0.000 0.218 97 G C 1.706 176.601 174.900 -0.009 0.000 1.154 97 G CA 1.178 46.253 45.100 -0.041 0.000 0.767 97 G HN 0.582 nan 8.290 nan 0.000 0.552 98 K N 0.444 120.835 120.400 -0.015 0.000 2.057 98 K HA 0.121 4.447 4.320 0.011 0.000 0.206 98 K C 2.974 179.579 176.600 0.008 0.000 1.050 98 K CA 0.922 57.210 56.287 0.002 0.000 0.935 98 K CB -0.206 32.305 32.500 0.018 0.000 0.715 98 K HN 0.261 nan 8.250 nan 0.000 0.439 99 A N 1.560 124.394 122.820 0.023 0.000 1.877 99 A HA -0.162 4.165 4.320 0.011 0.000 0.216 99 A C 2.064 179.677 177.584 0.048 0.000 1.186 99 A CA 1.250 53.315 52.037 0.046 0.000 0.620 99 A CB -0.478 18.567 19.000 0.074 0.000 0.822 99 A HN 0.101 nan 8.150 nan 0.000 0.443 100 I N 0.451 121.062 120.570 0.067 0.000 2.179 100 I HA -0.201 3.975 4.170 0.011 0.000 0.242 100 I C 1.814 177.960 176.117 0.049 0.000 1.088 100 I CA 1.707 63.093 61.300 0.143 0.000 1.357 100 I CB -1.444 36.664 38.000 0.179 0.000 1.051 100 I HN 0.277 nan 8.210 nan 0.000 0.409 101 D N 0.813 121.216 120.400 0.005 0.000 2.178 101 D HA -0.084 4.562 4.640 0.011 0.000 0.201 101 D C 2.240 178.485 176.300 -0.092 0.000 0.980 101 D CA 1.354 55.324 54.000 -0.050 0.000 0.842 101 D CB 0.075 40.847 40.800 -0.047 0.000 0.948 101 D HN 0.299 nan 8.370 nan 0.000 0.472 102 A N 0.233 123.004 122.820 -0.082 0.000 1.898 102 A HA -0.106 4.220 4.320 0.011 0.000 0.216 102 A C 2.462 179.937 177.584 -0.181 0.000 1.181 102 A CA 1.108 53.085 52.037 -0.100 0.000 0.620 102 A CB -0.568 18.390 19.000 -0.070 0.000 0.819 102 A HN 0.150 nan 8.150 nan 0.000 0.442 103 V N 0.175 119.944 119.914 -0.241 0.000 2.453 103 V HA -0.198 3.929 4.120 0.011 0.000 0.247 103 V C 2.469 178.135 176.094 -0.713 0.000 1.048 103 V CA 2.152 64.212 62.300 -0.401 0.000 1.049 103 V CB -0.643 31.081 31.823 -0.166 0.000 0.672 103 V HN 0.692 nan 8.190 nan 0.000 0.457 104 K N -0.613 119.222 120.400 -0.940 0.000 2.103 104 K HA -0.195 4.132 4.320 0.011 0.000 0.207 104 K C 1.197 177.513 176.600 -0.473 0.000 1.048 104 K CA 1.163 56.754 56.287 -1.160 0.000 0.930 104 K CB -0.199 31.898 32.500 -0.672 0.000 0.716 104 K HN 0.433 nan 8.250 nan 0.000 0.444 108 F N 2.036 121.766 119.950 -0.366 0.000 2.075 108 F HA 0.017 4.551 4.527 0.011 0.000 0.297 108 F C 1.696 177.282 175.800 -0.357 0.000 1.113 108 F CA 2.314 60.099 58.000 -0.359 0.000 1.218 108 F CB -0.324 38.377 39.000 -0.499 0.000 0.984 108 F HN 0.160 nan 8.300 nan 0.000 0.472 109 L N -0.111 120.743 121.223 -0.615 0.000 2.201 109 L HA -0.122 4.224 4.340 0.011 0.000 0.212 109 L C 1.956 178.528 176.870 -0.498 0.000 1.105 109 L CA 0.852 55.303 54.840 -0.649 0.000 0.775 109 L CB -0.495 41.229 42.059 -0.558 0.000 0.913 109 L HN 0.055 nan 8.230 nan 0.000 0.440 110 R N -0.761 119.484 120.500 -0.425 0.000 2.362 110 R HA 0.026 4.372 4.340 0.011 0.000 0.227 110 R C 0.512 176.696 176.300 -0.193 0.000 0.905 110 R CA -0.080 55.837 56.100 -0.304 0.000 1.067 110 R CB 0.206 30.329 30.300 -0.295 0.000 1.078 110 R HN -0.066 nan 8.270 nan 0.000 0.516 111 K N 0.806 121.081 120.400 -0.208 0.000 3.148 111 K HA -0.142 4.184 4.320 0.011 0.000 0.267 111 K C -0.491 176.069 176.600 -0.066 0.000 0.996 111 K CA 0.498 56.712 56.287 -0.121 0.000 0.737 111 K CB -2.283 30.156 32.500 -0.101 0.000 1.308 111 K HN 0.319 nan 8.250 nan 0.000 0.470 112 L N 0.502 121.684 121.223 -0.068 0.000 2.334 112 L HA 0.598 4.944 4.340 0.011 0.000 0.273 112 L C -1.965 174.909 176.870 0.006 0.000 1.013 112 L CA -2.880 51.937 54.840 -0.038 0.000 0.816 112 L CB 2.114 44.131 42.059 -0.070 0.000 1.278 112 L HN 0.063 nan 8.230 nan 0.000 0.431 113 P HA 0.001 nan 4.420 nan 0.000 0.266 113 P C -1.182 176.134 177.300 0.027 0.000 1.195 113 P CA 0.191 63.317 63.100 0.044 0.000 0.768 113 P CB 0.285 32.020 31.700 0.057 0.000 0.838 114 F N 4.230 124.128 119.950 -0.087 0.000 2.518 114 F HA 0.477 5.010 4.527 0.010 0.000 0.323 114 F C -1.271 174.494 175.800 -0.058 0.000 1.129 114 F CA -1.310 56.633 58.000 -0.095 0.000 0.920 114 F CB 0.959 39.923 39.000 -0.060 0.000 1.160 114 F HN 0.052 nan 8.300 nan 0.000 0.440 115 I N 4.864 125.005 120.570 -0.714 0.000 2.330 115 I HA 0.211 4.387 4.170 0.011 0.000 0.289 115 I C 0.024 175.511 176.117 -1.050 0.000 1.001 115 I CA -0.433 60.465 61.300 -0.670 0.000 1.193 115 I CB 1.043 38.857 38.000 -0.311 0.000 1.345 115 I HN 0.584 nan 8.210 nan 0.000 0.461 116 S N 6.234 121.414 115.700 -0.866 0.000 2.430 116 S HA 0.485 4.961 4.470 0.011 0.000 0.289 116 S C -0.248 174.212 174.600 -0.234 0.000 1.143 116 S CA -0.385 57.505 58.200 -0.518 0.000 1.067 116 S CB 0.313 63.414 63.200 -0.166 0.000 0.964 116 S HN 0.347 nan 8.310 nan 0.000 0.485 117 V N 8.595 128.394 119.914 -0.191 0.000 2.313 117 V HA 0.380 4.506 4.120 0.011 0.000 0.262 117 V C -2.282 173.714 176.094 -0.164 0.000 1.011 117 V CA -1.602 60.593 62.300 -0.175 0.000 0.858 117 V CB 0.700 32.413 31.823 -0.182 0.000 1.104 117 V HN 0.701 nan 8.190 nan 0.000 0.456 118 P HA 0.233 nan 4.420 nan 0.000 0.279 118 P C 0.743 177.903 177.300 -0.233 0.000 1.239 118 P CA 0.022 62.987 63.100 -0.224 0.000 0.789 118 P CB 1.512 32.964 31.700 -0.412 0.000 0.933 119 T N -1.895 112.565 114.554 -0.157 0.000 3.069 119 T HA 0.203 4.560 4.350 0.011 0.000 0.252 119 T C 0.645 175.281 174.700 -0.107 0.000 1.053 119 T CA -0.041 61.995 62.100 -0.106 0.000 0.964 119 T CB -0.329 68.567 68.868 0.046 0.000 1.005 119 T HN 0.570 nan 8.240 nan 0.000 0.532 120 S N 0.692 116.275 115.700 -0.194 0.000 2.596 120 S HA 0.584 5.061 4.470 0.011 0.000 0.270 120 S C -0.586 173.865 174.600 -0.247 0.000 1.155 120 S CA -0.504 57.574 58.200 -0.203 0.000 0.827 120 S CB 1.607 64.605 63.200 -0.338 0.000 1.130 120 S HN 0.392 nan 8.310 nan 0.000 0.467 121 T N -0.902 113.563 114.554 -0.148 0.000 3.466 121 T HA 0.415 4.771 4.350 0.011 0.000 0.297 121 T C 0.944 175.680 174.700 0.061 0.000 1.640 121 T CA 0.017 62.070 62.100 -0.078 0.000 1.631 121 T CB -0.198 68.613 68.868 -0.096 0.000 0.928 121 T HN 0.888 nan 8.240 nan 0.000 0.688 122 S N 1.396 117.129 115.700 0.055 0.000 2.522 122 S HA 0.092 4.569 4.470 0.011 0.000 0.227 122 S C 0.675 175.394 174.600 0.198 0.000 0.986 122 S CA 0.234 58.539 58.200 0.174 0.000 0.929 122 S CB -0.659 62.659 63.200 0.198 0.000 0.769 122 S HN 0.923 nan 8.310 nan 0.000 0.529 123 N N -0.232 118.588 118.700 0.199 0.000 3.356 123 N HA 0.191 4.937 4.740 0.011 0.000 0.246 123 N C -1.434 174.188 175.510 0.186 0.000 1.480 123 N CA -0.192 52.985 53.050 0.213 0.000 0.877 123 N CB -0.114 38.533 38.487 0.266 0.000 1.431 123 N HN -0.017 nan 8.380 nan 0.000 0.500 124 D N -1.875 118.554 120.400 0.050 0.000 2.319 124 D HA 0.199 4.845 4.640 0.011 0.000 0.230 124 D C 1.408 177.537 176.300 -0.285 0.000 1.094 124 D CA 0.188 54.057 54.000 -0.219 0.000 0.856 124 D CB -0.695 39.990 40.800 -0.191 0.000 0.915 124 D HN 0.782 nan 8.370 nan 0.000 0.517 125 G N 0.870 109.618 108.800 -0.085 0.000 2.462 125 G HA2 -0.260 3.706 3.960 0.011 0.000 0.220 125 G HA3 -0.260 3.706 3.960 0.011 0.000 0.220 125 G C 1.149 176.032 174.900 -0.029 0.000 1.121 125 G CA 0.758 45.823 45.100 -0.058 0.000 0.758 125 G HN 0.491 nan 8.290 nan 0.000 0.559 126 F N 1.656 121.611 119.950 0.008 0.000 2.604 126 F HA 0.164 4.697 4.527 0.011 0.000 0.298 126 F C 2.089 177.909 175.800 0.033 0.000 1.131 126 F CA 1.032 59.050 58.000 0.029 0.000 1.457 126 F CB -0.121 38.874 39.000 -0.010 0.000 1.095 126 F HN 0.151 nan 8.300 nan 0.000 0.574 127 S N -1.182 114.169 115.700 -0.581 0.000 2.632 127 S HA 0.265 4.742 4.470 0.011 0.000 0.237 127 S C 0.601 175.075 174.600 -0.211 0.000 1.037 127 S CA 0.061 58.023 58.200 -0.397 0.000 1.009 127 S CB -0.742 62.074 63.200 -0.640 0.000 0.974 127 S HN 0.422 nan 8.310 nan 0.000 0.544 128 S N 1.712 117.300 115.700 -0.188 0.000 2.745 128 S HA 0.630 5.107 4.470 0.011 0.000 0.292 128 S C -2.492 172.062 174.600 -0.076 0.000 1.133 128 S CA -1.344 56.779 58.200 -0.128 0.000 0.998 128 S CB 1.201 64.316 63.200 -0.143 0.000 1.087 128 S HN 0.077 nan 8.310 nan 0.000 0.551 129 P HA 0.167 nan 4.420 nan 0.000 0.253 129 P C 0.094 177.314 177.300 -0.134 0.000 1.260 129 P CA 0.100 63.146 63.100 -0.090 0.000 0.800 129 P CB -0.358 31.300 31.700 -0.070 0.000 1.162 130 V N -3.335 116.506 119.914 -0.121 0.000 2.769 130 V HA 0.932 5.058 4.120 0.011 0.000 0.312 130 V C -0.729 175.299 176.094 -0.110 0.000 1.061 130 V CA -1.607 60.616 62.300 -0.128 0.000 0.931 130 V CB 1.865 33.616 31.823 -0.120 0.000 1.010 130 V HN 0.020 nan 8.190 nan 0.000 0.433 131 A N 2.631 125.389 122.820 -0.104 0.000 2.350 131 A HA 0.832 5.159 4.320 0.011 0.000 0.324 131 A C -0.047 177.461 177.584 -0.127 0.000 1.118 131 A CA -0.352 51.629 52.037 -0.094 0.000 0.783 131 A CB 1.761 20.737 19.000 -0.041 0.000 1.236 131 A HN 1.476 nan 8.150 nan 0.000 0.457 132 S N 2.245 117.873 115.700 -0.121 0.000 2.420 132 S HA 0.678 5.154 4.470 0.011 0.000 0.313 132 S C -0.562 173.972 174.600 -0.111 0.000 1.079 132 S CA -0.434 57.692 58.200 -0.123 0.000 1.104 132 S CB -0.683 62.445 63.200 -0.120 0.000 0.969 132 S HN 0.540 nan 8.310 nan 0.000 0.471 133 L N 3.224 124.371 121.223 -0.125 0.000 2.283 133 L HA 0.646 4.992 4.340 0.011 0.000 0.259 133 L C -1.154 175.674 176.870 -0.070 0.000 1.027 133 L CA -1.372 53.401 54.840 -0.111 0.000 0.828 133 L CB 1.249 43.205 42.059 -0.172 0.000 1.380 133 L HN 0.388 nan 8.230 nan 0.000 0.425 134 L N 2.190 123.390 121.223 -0.037 0.000 2.260 134 L HA 0.412 4.759 4.340 0.011 0.000 0.289 134 L C -0.402 176.464 176.870 -0.006 0.000 1.057 134 L CA 0.457 55.286 54.840 -0.018 0.000 0.811 134 L CB 0.629 42.688 42.059 0.000 0.000 1.184 134 L HN 0.293 nan 8.230 nan 0.000 0.429 135 I N 4.761 125.305 120.570 -0.043 0.000 2.437 135 I HA 0.284 4.461 4.170 0.011 0.000 0.279 135 I C -0.230 175.850 176.117 -0.061 0.000 1.028 135 I CA -0.501 60.751 61.300 -0.079 0.000 1.142 135 I CB 0.680 38.588 38.000 -0.153 0.000 1.266 135 I HN 0.603 nan 8.210 nan 0.000 0.461 136 N N 4.987 123.665 118.700 -0.037 0.000 2.783 136 N HA -0.175 4.571 4.740 0.011 0.000 0.247 136 N C 0.903 176.404 175.510 -0.015 0.000 1.089 136 N CA 1.186 54.222 53.050 -0.024 0.000 0.690 136 N CB -1.000 37.465 38.487 -0.037 0.000 0.991 136 N HN 1.131 nan 8.380 nan 0.000 0.552 137 G N -1.158 107.638 108.800 -0.007 0.000 2.179 137 G HA2 -0.350 3.616 3.960 0.011 0.000 0.260 137 G HA3 -0.350 3.616 3.960 0.011 0.000 0.260 137 G C -0.030 174.863 174.900 -0.011 0.000 0.977 137 G CA 0.914 46.012 45.100 -0.003 0.000 0.641 137 G HN 0.499 nan 8.290 nan 0.000 0.533 138 K N 0.340 120.727 120.400 -0.022 0.000 2.244 138 K HA 0.462 4.788 4.320 0.011 0.000 0.260 138 K C 0.421 176.998 176.600 -0.039 0.000 0.951 138 K CA -0.905 55.364 56.287 -0.031 0.000 0.826 138 K CB 1.735 34.215 32.500 -0.033 0.000 1.108 138 K HN 0.231 nan 8.250 nan 0.000 0.433 139 R N 1.752 122.232 120.500 -0.033 0.000 2.522 139 R HA 0.061 4.407 4.340 0.011 0.000 0.284 139 R C -0.896 175.374 176.300 -0.051 0.000 1.032 139 R CA 0.812 56.893 56.100 -0.032 0.000 1.049 139 R CB 0.353 30.649 30.300 -0.007 0.000 0.956 139 R HN 0.553 nan 8.270 nan 0.000 0.422 140 T N 2.278 116.781 114.554 -0.085 0.000 2.956 140 T HA 0.132 4.488 4.350 0.011 0.000 0.312 140 T C -1.187 173.404 174.700 -0.181 0.000 1.151 140 T CA -0.685 61.331 62.100 -0.139 0.000 1.024 140 T CB 1.762 70.551 68.868 -0.131 0.000 1.140 140 T HN 0.494 nan 8.240 nan 0.000 0.473 141 S N 2.090 117.622 115.700 -0.280 0.000 2.475 141 S HA 0.719 5.195 4.470 0.011 0.000 0.281 141 S C -0.089 174.391 174.600 -0.200 0.000 1.198 141 S CA -0.541 57.502 58.200 -0.262 0.000 1.063 141 S CB -0.124 62.844 63.200 -0.387 0.000 0.972 141 S HN 0.790 nan 8.310 nan 0.000 0.486 142 V N 2.821 122.646 119.914 -0.149 0.000 2.962 142 V HA 0.794 4.920 4.120 0.011 0.000 0.313 142 V C -3.022 173.016 176.094 -0.093 0.000 1.099 142 V CA -2.851 59.390 62.300 -0.098 0.000 0.971 142 V CB 1.331 33.115 31.823 -0.066 0.000 1.028 142 V HN 0.642 nan 8.190 nan 0.000 0.430 143 P HA 0.576 nan 4.420 nan 0.000 0.268 143 P C -0.116 176.898 177.300 -0.477 0.000 1.204 143 P CA 0.484 63.457 63.100 -0.212 0.000 0.768 143 P CB 1.259 32.872 31.700 -0.146 0.000 0.842 144 A N 3.166 125.614 122.820 -0.620 0.000 3.785 144 A HA 0.784 5.111 4.320 0.011 0.000 0.171 144 A C -0.866 176.305 177.584 -0.689 0.000 0.708 144 A CA -0.153 51.254 52.037 -1.050 0.000 0.959 144 A CB 0.764 19.520 19.000 -0.407 0.000 1.828 144 A HN 0.504 nan 8.150 nan 0.000 0.804 145 K N -0.158 120.067 120.400 -0.291 0.000 2.498 145 K HA 0.580 4.907 4.320 0.011 0.000 0.254 145 K C -1.338 175.262 176.600 -0.000 0.000 0.933 145 K CA -0.341 55.912 56.287 -0.056 0.000 0.806 145 K CB 1.646 34.210 32.500 0.108 0.000 1.301 145 K HN 0.405 nan 8.250 nan 0.000 0.432 146 T N 4.385 118.956 114.554 0.027 0.000 2.940 146 T HA 0.129 4.485 4.350 0.011 0.000 0.309 146 T C -2.336 172.437 174.700 0.121 0.000 1.056 146 T CA -0.467 61.664 62.100 0.051 0.000 1.137 146 T CB 0.433 69.321 68.868 0.035 0.000 0.976 146 T HN 0.455 nan 8.240 nan 0.000 0.547 147 P HA 0.160 nan 4.420 nan 0.000 0.269 147 P C -0.050 177.308 177.300 0.097 0.000 1.215 147 P CA -0.156 63.063 63.100 0.198 0.000 0.780 147 P CB 0.484 32.247 31.700 0.105 0.000 0.898 148 D N -0.268 120.185 120.400 0.088 0.000 2.289 148 D HA 0.159 4.806 4.640 0.011 0.000 0.207 148 D C 0.855 177.189 176.300 0.056 0.000 0.966 148 D CA 0.813 54.865 54.000 0.087 0.000 0.868 148 D CB 0.037 40.923 40.800 0.143 0.000 0.943 148 D HN 0.440 nan 8.370 nan 0.000 0.514 149 G N -0.010 108.786 108.800 -0.007 0.000 2.719 149 G HA2 0.617 4.583 3.960 0.011 0.000 0.298 149 G HA3 0.617 4.583 3.960 0.011 0.000 0.298 149 G C -1.352 173.499 174.900 -0.081 0.000 1.411 149 G CA -0.636 44.448 45.100 -0.025 0.000 0.991 149 G HN 0.027 nan 8.290 nan 0.000 0.509 150 I N 1.421 121.974 120.570 -0.029 0.000 2.447 150 I HA 0.414 4.590 4.170 0.011 0.000 0.287 150 I C -0.746 175.361 176.117 -0.017 0.000 1.023 150 I CA -1.105 60.195 61.300 -0.001 0.000 1.083 150 I CB 2.459 40.517 38.000 0.098 0.000 1.245 150 I HN 0.130 nan 8.210 nan 0.000 0.434 151 V N 7.021 126.899 119.914 -0.060 0.000 2.380 151 V HA 0.357 4.483 4.120 0.011 0.000 0.286 151 V C -0.299 175.721 176.094 -0.124 0.000 1.015 151 V CA -0.618 61.634 62.300 -0.079 0.000 0.834 151 V CB 1.858 33.627 31.823 -0.089 0.000 1.009 151 V HN 0.424 nan 8.190 nan 0.000 0.428 152 V N 3.359 123.201 119.914 -0.120 0.000 2.378 152 V HA 0.425 4.551 4.120 0.011 0.000 0.288 152 V C -0.258 175.750 176.094 -0.142 0.000 1.016 152 V CA -0.497 61.695 62.300 -0.180 0.000 0.840 152 V CB 1.833 33.521 31.823 -0.225 0.000 0.994 152 V HN 0.820 nan 8.190 nan 0.000 0.431 153 D N 4.644 124.943 120.400 -0.167 0.000 2.347 153 D HA 0.235 4.881 4.640 0.011 0.000 0.235 153 D C 0.954 177.180 176.300 -0.123 0.000 1.149 153 D CA -0.427 53.489 54.000 -0.140 0.000 0.850 153 D CB 1.480 42.170 40.800 -0.182 0.000 1.061 153 D HN 0.276 nan 8.370 nan 0.000 0.487 154 I N 3.097 123.618 120.570 -0.081 0.000 2.493 154 I HA -0.196 3.980 4.170 0.011 0.000 0.254 154 I C 1.611 177.704 176.117 -0.039 0.000 1.160 154 I CA 0.800 62.066 61.300 -0.056 0.000 1.445 154 I CB -0.499 37.483 38.000 -0.030 0.000 1.086 154 I HN 0.452 nan 8.210 nan 0.000 0.433 155 D N 0.717 121.093 120.400 -0.040 0.000 2.117 155 D HA -0.114 4.532 4.640 0.011 0.000 0.197 155 D C 2.416 178.709 176.300 -0.011 0.000 0.987 155 D CA 1.038 55.028 54.000 -0.017 0.000 0.829 155 D CB -0.004 40.788 40.800 -0.014 0.000 0.961 155 D HN 0.171 nan 8.370 nan 0.000 0.460 156 V N 1.936 121.812 119.914 -0.063 0.000 2.343 156 V HA -0.202 3.924 4.120 0.011 0.000 0.247 156 V C 2.469 178.557 176.094 -0.009 0.000 1.051 156 V CA 0.954 63.223 62.300 -0.051 0.000 1.036 156 V CB -0.231 31.436 31.823 -0.259 0.000 0.654 156 V HN 0.178 nan 8.190 nan 0.000 0.451 157 I N -0.201 120.339 120.570 -0.050 0.000 2.394 157 I HA -0.180 3.997 4.170 0.011 0.000 0.251 157 I C 2.390 178.511 176.117 0.006 0.000 1.136 157 I CA 1.417 62.696 61.300 -0.035 0.000 1.425 157 I CB -1.194 36.764 38.000 -0.071 0.000 1.079 157 I HN 0.361 nan 8.210 nan 0.000 0.425 158 K N 0.623 121.028 120.400 0.009 0.000 2.152 158 K HA -0.148 4.179 4.320 0.011 0.000 0.206 158 K C 1.914 178.531 176.600 0.028 0.000 1.048 158 K CA 1.469 57.767 56.287 0.019 0.000 0.933 158 K CB -0.310 32.202 32.500 0.019 0.000 0.721 158 K HN 0.434 nan 8.250 nan 0.000 0.447 159 G N 0.724 109.553 108.800 0.048 0.000 2.985 159 G HA2 -0.066 3.901 3.960 0.011 0.000 0.209 159 G HA3 -0.066 3.901 3.960 0.011 0.000 0.209 159 G C 0.343 175.291 174.900 0.080 0.000 1.165 159 G CA -0.012 45.128 45.100 0.066 0.000 0.776 159 G HN 0.299 nan 8.290 nan 0.000 0.541 160 S N 0.673 116.425 115.700 0.086 0.000 2.603 160 S HA 0.496 4.972 4.470 0.011 0.000 0.268 160 S C -2.699 171.965 174.600 0.107 0.000 1.317 160 S CA -1.307 56.979 58.200 0.144 0.000 1.012 160 S CB 1.599 64.907 63.200 0.181 0.000 0.926 160 S HN -0.065 nan 8.310 nan 0.000 0.539 161 P HA 0.154 nan 4.420 nan 0.000 0.271 161 P C 0.731 177.970 177.300 -0.102 0.000 1.218 161 P CA -0.415 62.669 63.100 -0.027 0.000 0.780 161 P CB 0.327 31.947 31.700 -0.134 0.000 0.901 162 E N 3.854 123.973 120.200 -0.135 0.000 2.204 162 E HA -0.264 4.093 4.350 0.011 0.000 0.195 162 E C 1.271 177.680 176.600 -0.318 0.000 0.990 162 E CA 1.097 57.355 56.400 -0.237 0.000 0.821 162 E CB -0.469 29.123 29.700 -0.179 0.000 0.750 162 E HN 0.488 nan 8.360 nan 0.000 0.477 163 K N 0.365 120.562 120.400 -0.339 0.000 2.152 163 K HA -0.165 4.161 4.320 0.011 0.000 0.206 163 K C 1.628 178.099 176.600 -0.216 0.000 1.048 163 K CA 1.519 57.558 56.287 -0.413 0.000 0.933 163 K CB -0.383 31.916 32.500 -0.335 0.000 0.721 163 K HN 0.089 nan 8.250 nan 0.000 0.447 164 F N 1.665 121.587 119.950 -0.048 0.000 2.293 164 F HA 0.118 4.651 4.527 0.010 0.000 0.297 164 F C 2.133 177.913 175.800 -0.033 0.000 1.089 164 F CA 0.069 58.063 58.000 -0.009 0.000 1.377 164 F CB -0.362 38.638 39.000 0.000 0.000 1.051 164 F HN -0.096 nan 8.300 nan 0.000 0.511 165 I N -1.555 119.036 120.570 0.036 0.000 2.286 165 I HA -0.303 3.873 4.170 0.011 0.000 0.245 165 I C 2.075 178.165 176.117 -0.045 0.000 1.104 165 I CA 1.213 62.480 61.300 -0.055 0.000 1.397 165 I CB -0.570 37.313 38.000 -0.196 0.000 1.072 165 I HN 0.026 nan 8.210 nan 0.000 0.417 166 Y N 0.205 120.502 120.300 -0.005 0.000 2.274 166 Y HA -0.219 4.337 4.550 0.010 0.000 0.290 166 Y C 2.997 179.037 175.900 0.233 0.000 1.145 166 Y CA 1.434 59.578 58.100 0.075 0.000 1.203 166 Y CB -0.790 37.514 38.460 -0.259 0.000 0.984 166 Y HN 0.099 nan 8.280 nan 0.000 0.533 167 S N -0.362 115.509 115.700 0.285 0.000 2.368 167 S HA -0.122 4.355 4.470 0.011 0.000 0.224 167 S C 2.432 177.164 174.600 0.221 0.000 1.029 167 S CA 1.277 59.650 58.200 0.288 0.000 0.988 167 S CB -0.834 62.536 63.200 0.283 0.000 0.838 167 S HN 0.559 nan 8.310 nan 0.000 0.462 168 G N 1.424 110.321 108.800 0.162 0.000 2.402 168 G HA2 -0.099 3.867 3.960 0.011 0.000 0.216 168 G HA3 -0.099 3.867 3.960 0.011 0.000 0.216 168 G C 1.385 176.273 174.900 -0.020 0.000 1.162 168 G CA 0.860 46.002 45.100 0.070 0.000 0.777 168 G HN 0.570 nan 8.290 nan 0.000 0.539 169 I N 1.356 121.942 120.570 0.026 0.000 2.264 169 I HA -0.109 4.067 4.170 0.011 0.000 0.248 169 I C 3.007 179.052 176.117 -0.121 0.000 1.111 169 I CA 1.043 62.319 61.300 -0.040 0.000 1.382 169 I CB -0.304 37.799 38.000 0.172 0.000 1.060 169 I HN 0.245 nan 8.210 nan 0.000 0.418 170 G N -0.113 108.653 108.800 -0.056 0.000 2.408 170 G HA2 -0.276 3.691 3.960 0.011 0.000 0.217 170 G HA3 -0.276 3.691 3.960 0.011 0.000 0.217 170 G C 1.296 176.129 174.900 -0.111 0.000 1.150 170 G CA 0.951 45.941 45.100 -0.184 0.000 0.776 170 G HN 0.314 nan 8.290 nan 0.000 0.542 171 D N -0.637 119.743 120.400 -0.035 0.000 2.277 171 D HA -0.008 4.638 4.640 0.011 0.000 0.208 171 D C 2.228 178.532 176.300 0.008 0.000 0.962 171 D CA 0.101 54.108 54.000 0.011 0.000 0.865 171 D CB 0.016 40.889 40.800 0.121 0.000 0.939 171 D HN 0.177 nan 8.370 nan 0.000 0.510 172 L N -0.183 120.989 121.223 -0.084 0.000 2.068 172 L HA 0.020 4.366 4.340 0.011 0.000 0.204 172 L C 2.069 178.889 176.870 -0.084 0.000 1.076 172 L CA 1.266 56.020 54.840 -0.143 0.000 0.753 172 L CB -0.681 41.156 42.059 -0.369 0.000 0.910 172 L HN -0.082 nan 8.230 nan 0.000 0.439 173 V N 0.349 120.212 119.914 -0.086 0.000 2.594 173 V HA -0.234 3.892 4.120 0.011 0.000 0.253 173 V C 2.706 178.802 176.094 0.005 0.000 1.069 173 V CA 1.520 63.803 62.300 -0.029 0.000 1.082 173 V CB -1.132 30.650 31.823 -0.070 0.000 0.680 173 V HN 0.744 nan 8.190 nan 0.000 0.469 174 S N 0.585 116.292 115.700 0.012 0.000 2.469 174 S HA -0.210 4.267 4.470 0.011 0.000 0.238 174 S C 1.676 176.340 174.600 0.107 0.000 0.998 174 S CA 1.394 59.641 58.200 0.078 0.000 0.957 174 S CB -0.644 62.648 63.200 0.153 0.000 0.764 174 S HN 0.606 nan 8.310 nan 0.000 0.514 175 N N 2.188 120.932 118.700 0.074 0.000 2.149 175 N HA 0.039 4.785 4.740 0.011 0.000 0.188 175 N C 1.535 177.115 175.510 0.117 0.000 1.019 175 N CA 1.475 54.570 53.050 0.074 0.000 0.857 175 N CB -0.584 37.931 38.487 0.046 0.000 0.997 175 N HN 0.521 nan 8.380 nan 0.000 0.426 176 I N 0.458 121.098 120.570 0.116 0.000 2.179 176 I HA -0.261 3.915 4.170 0.011 0.000 0.242 176 I C 2.193 178.441 176.117 0.219 0.000 1.088 176 I CA 1.595 62.986 61.300 0.153 0.000 1.357 176 I CB -0.674 37.390 38.000 0.106 0.000 1.051 176 I HN 0.283 nan 8.210 nan 0.000 0.409 177 T N -1.029 113.650 114.554 0.209 0.000 2.942 177 T HA 0.070 4.426 4.350 0.011 0.000 0.265 177 T C 1.985 176.869 174.700 0.307 0.000 1.062 177 T CA 0.719 63.003 62.100 0.307 0.000 1.139 177 T CB -0.335 68.680 68.868 0.246 0.000 0.883 177 T HN 0.316 nan 8.240 nan 0.000 0.468 178 A N 1.942 124.893 122.820 0.218 0.000 1.877 178 A HA 0.156 4.482 4.320 0.011 0.000 0.216 178 A C 2.417 180.133 177.584 0.220 0.000 1.186 178 A CA 1.252 53.396 52.037 0.178 0.000 0.620 178 A CB -0.943 18.105 19.000 0.079 0.000 0.822 178 A HN 0.522 nan 8.150 nan 0.000 0.443 179 L N -2.342 119.023 121.223 0.236 0.000 2.083 179 L HA -0.191 4.155 4.340 0.011 0.000 0.209 179 L C 2.592 179.604 176.870 0.237 0.000 1.083 179 L CA 1.667 56.681 54.840 0.291 0.000 0.752 179 L CB -0.605 41.595 42.059 0.236 0.000 0.899 179 L HN 0.561 nan 8.230 nan 0.000 0.433 180 Y N 1.012 121.320 120.300 0.014 0.000 2.163 180 Y HA -0.279 4.276 4.550 0.008 0.000 0.288 180 Y C 2.421 178.257 175.900 -0.107 0.000 1.136 180 Y CA 1.679 59.650 58.100 -0.214 0.000 1.147 180 Y CB -0.131 37.994 38.460 -0.558 0.000 0.987 180 Y HN 0.190 nan 8.280 nan 0.000 0.509 181 D N -0.924 119.542 120.400 0.110 0.000 2.144 181 D HA -0.230 4.416 4.640 0.011 0.000 0.199 181 D C 1.816 178.329 176.300 0.355 0.000 0.984 181 D CA 1.203 55.366 54.000 0.271 0.000 0.834 181 D CB -0.626 40.381 40.800 0.344 0.000 0.955 181 D HN 0.477 nan 8.370 nan 0.000 0.465 182 W N 2.082 123.430 121.300 0.080 0.000 2.358 182 W HA -0.188 4.480 4.660 0.013 0.000 0.303 182 W C 2.555 179.075 176.519 0.001 0.000 1.208 182 W CA 1.419 58.792 57.345 0.048 0.000 1.274 182 W CB -0.702 28.773 29.460 0.025 0.000 1.138 182 W HN -0.185 nan 8.180 nan 0.000 0.515 183 K N -0.067 120.372 120.400 0.064 0.000 2.097 183 K HA -0.217 4.110 4.320 0.011 0.000 0.206 183 K C 2.154 178.708 176.600 -0.078 0.000 1.049 183 K CA 1.540 57.749 56.287 -0.130 0.000 0.933 183 K CB -1.445 30.929 32.500 -0.210 0.000 0.717 183 K HN 0.235 nan 8.250 nan 0.000 0.442 184 F N 1.562 121.421 119.950 -0.152 0.000 2.171 184 F HA -0.004 4.528 4.527 0.008 0.000 0.300 184 F C 2.323 178.142 175.800 0.033 0.000 1.090 184 F CA 2.253 60.214 58.000 -0.065 0.000 1.293 184 F CB -0.322 38.720 39.000 0.069 0.000 1.013 184 F HN 0.383 nan 8.300 nan 0.000 0.486 185 E N 0.025 120.281 120.200 0.093 0.000 2.072 185 E HA -0.259 4.098 4.350 0.011 0.000 0.191 185 E C 2.250 178.785 176.600 -0.108 0.000 0.985 185 E CA 1.277 57.709 56.400 0.054 0.000 0.801 185 E CB -0.301 29.554 29.700 0.258 0.000 0.750 185 E HN 0.652 nan 8.360 nan 0.000 0.452 186 E N 0.421 120.546 120.200 -0.124 0.000 2.072 186 E HA -0.220 4.136 4.350 0.011 0.000 0.191 186 E C 1.759 178.142 176.600 -0.361 0.000 0.985 186 E CA 1.156 57.426 56.400 -0.216 0.000 0.801 186 E CB 0.064 29.611 29.700 -0.255 0.000 0.750 186 E HN 0.299 nan 8.360 nan 0.000 0.452 187 E N 0.168 120.152 120.200 -0.361 0.000 2.209 187 E HA -0.131 4.225 4.350 0.011 0.000 0.196 187 E C 1.238 177.506 176.600 -0.553 0.000 0.993 187 E CA 0.656 56.803 56.400 -0.421 0.000 0.819 187 E CB 0.009 29.531 29.700 -0.296 0.000 0.745 187 E HN 0.234 nan 8.360 nan 0.000 0.477 188 N N 0.127 118.515 118.700 -0.520 0.000 2.268 188 N HA 0.010 4.756 4.740 0.011 0.000 0.204 188 N C -0.732 174.614 175.510 -0.274 0.000 1.124 188 N CA 0.182 52.961 53.050 -0.452 0.000 0.838 188 N CB 0.350 38.453 38.487 -0.641 0.000 0.994 188 N HN 0.234 nan 8.380 nan 0.000 0.489 189 H N -0.945 118.001 119.070 -0.207 0.000 2.861 189 H HA -0.124 4.439 4.556 0.010 0.000 0.289 189 H C 0.624 175.875 175.328 -0.129 0.000 1.176 189 H CA 0.676 56.635 56.048 -0.148 0.000 1.146 189 H CB -0.757 28.922 29.762 -0.140 0.000 1.330 189 H HN 0.052 nan 8.280 nan 0.000 0.379 190 K N 0.213 120.575 120.400 -0.064 0.000 2.358 190 K HA 0.273 4.599 4.320 0.011 0.000 0.197 190 K C 0.635 177.256 176.600 0.035 0.000 1.025 190 K CA 0.908 57.179 56.287 -0.027 0.000 1.104 190 K CB 0.924 33.396 32.500 -0.046 0.000 0.855 190 K HN 0.466 nan 8.250 nan 0.000 0.531 191 S N -0.917 114.806 115.700 0.039 0.000 2.656 191 S HA 0.495 4.971 4.470 0.011 0.000 0.265 191 S C -1.328 173.294 174.600 0.036 0.000 1.132 191 S CA -0.991 57.266 58.200 0.095 0.000 0.819 191 S CB 0.988 64.333 63.200 0.241 0.000 1.119 191 S HN -0.015 nan 8.310 nan 0.000 0.476 192 I N 1.393 122.000 120.570 0.062 0.000 2.436 192 I HA 0.447 4.623 4.170 0.011 0.000 0.289 192 I C -0.512 175.528 176.117 -0.128 0.000 1.010 192 I CA -0.929 60.344 61.300 -0.045 0.000 1.098 192 I CB 1.719 39.713 38.000 -0.009 0.000 1.266 192 I HN 0.615 nan 8.210 nan 0.000 0.434 193 I N 4.703 125.017 120.570 -0.428 0.000 2.575 193 I HA 0.035 4.211 4.170 0.011 0.000 0.285 193 I C 0.371 176.243 176.117 -0.408 0.000 1.085 193 I CA 0.211 60.991 61.300 -0.867 0.000 1.403 193 I CB 0.533 37.953 38.000 -0.967 0.000 1.409 193 I HN 0.566 nan 8.210 nan 0.000 0.557 194 D N 5.814 126.019 120.400 -0.324 0.000 2.396 194 D HA 0.053 4.699 4.640 0.011 0.000 0.225 194 D C 0.322 176.616 176.300 -0.009 0.000 1.121 194 D CA -0.344 53.663 54.000 0.011 0.000 0.853 194 D CB 1.108 42.061 40.800 0.255 0.000 1.043 194 D HN 0.430 nan 8.370 nan 0.000 0.500 195 D N 2.786 123.186 120.400 -0.000 0.000 2.123 195 D HA -0.184 4.462 4.640 0.011 0.000 0.196 195 D C 1.469 177.846 176.300 0.128 0.000 0.992 195 D CA 0.802 54.815 54.000 0.021 0.000 0.833 195 D CB -0.159 40.658 40.800 0.028 0.000 0.954 195 D HN 0.468 nan 8.370 nan 0.000 0.455 196 F N 1.412 121.376 119.950 0.023 0.000 2.186 196 F HA -0.034 4.499 4.527 0.009 0.000 0.299 196 F C 2.170 178.012 175.800 0.070 0.000 1.090 196 F CA 1.099 59.124 58.000 0.041 0.000 1.307 196 F CB -0.470 38.555 39.000 0.042 0.000 1.019 196 F HN -0.062 nan 8.300 nan 0.000 0.489 197 A N 0.023 122.891 122.820 0.079 0.000 1.933 197 A HA -0.016 4.310 4.320 0.011 0.000 0.218 197 A C 1.508 179.116 177.584 0.039 0.000 1.175 197 A CA 1.229 53.285 52.037 0.031 0.000 0.628 197 A CB -1.240 17.895 19.000 0.226 0.000 0.814 197 A HN 0.103 nan 8.150 nan 0.000 0.444 201 S N 2.564 118.211 115.700 -0.088 0.000 2.356 201 S HA -0.225 4.251 4.470 0.011 0.000 0.223 201 S C 2.025 176.624 174.600 -0.002 0.000 1.032 201 S CA 2.193 60.372 58.200 -0.035 0.000 1.005 201 S CB -0.431 62.769 63.200 0.000 0.000 0.867 201 S HN 0.576 nan 8.310 nan 0.000 0.449 202 K N 0.843 121.252 120.400 0.015 0.000 2.063 202 K HA -0.111 4.215 4.320 0.011 0.000 0.208 202 K C 2.439 179.056 176.600 0.028 0.000 1.048 202 K CA 1.560 57.870 56.287 0.038 0.000 0.928 202 K CB -0.243 32.286 32.500 0.048 0.000 0.713 202 K HN 0.306 nan 8.250 nan 0.000 0.442 203 K N 0.075 120.480 120.400 0.007 0.000 2.097 203 K HA -0.084 4.242 4.320 0.011 0.000 0.205 203 K C 2.305 178.917 176.600 0.020 0.000 1.050 203 K CA 1.519 57.814 56.287 0.014 0.000 0.938 203 K CB -0.457 32.045 32.500 0.003 0.000 0.718 203 K HN 0.631 nan 8.250 nan 0.000 0.442 204 S N 0.156 115.858 115.700 0.005 0.000 2.355 204 S HA -0.105 4.372 4.470 0.011 0.000 0.222 204 S C 2.107 176.733 174.600 0.043 0.000 1.031 204 S CA 1.507 59.712 58.200 0.008 0.000 0.993 204 S CB -0.678 62.506 63.200 -0.025 0.000 0.859 204 S HN 0.169 nan 8.310 nan 0.000 0.453 205 V N 3.266 123.205 119.914 0.041 0.000 2.295 205 V HA -0.176 3.950 4.120 0.011 0.000 0.246 205 V C 2.450 178.623 176.094 0.132 0.000 1.049 205 V CA 2.242 64.592 62.300 0.083 0.000 1.024 205 V CB -1.048 30.813 31.823 0.063 0.000 0.648 205 V HN 0.520 nan 8.190 nan 0.000 0.447 206 N N -0.515 118.237 118.700 0.086 0.000 2.244 206 N HA -0.121 4.625 4.740 0.011 0.000 0.183 206 N C 2.053 177.605 175.510 0.069 0.000 1.016 206 N CA 1.567 54.660 53.050 0.071 0.000 0.866 206 N CB -0.457 38.060 38.487 0.051 0.000 0.980 206 N HN 0.408 nan 8.380 nan 0.000 0.430 207 S N -0.003 115.743 115.700 0.077 0.000 2.368 207 S HA -0.087 4.389 4.470 0.011 0.000 0.225 207 S C 1.723 176.371 174.600 0.080 0.000 1.030 207 S CA 0.684 58.924 58.200 0.067 0.000 0.999 207 S CB -0.339 62.899 63.200 0.064 0.000 0.844 207 S HN 0.344 nan 8.310 nan 0.000 0.459 208 F N 2.144 122.073 119.950 -0.035 0.000 2.084 208 F HA -0.019 4.514 4.527 0.010 0.000 0.296 208 F C 2.120 177.912 175.800 -0.013 0.000 1.111 208 F CA 1.468 59.425 58.000 -0.072 0.000 1.224 208 F CB -0.851 38.077 39.000 -0.120 0.000 0.991 208 F HN 0.025 nan 8.300 nan 0.000 0.471 209 V N 1.024 120.920 119.914 -0.030 0.000 2.546 209 V HA -0.306 3.820 4.120 0.011 0.000 0.254 209 V C 2.269 178.303 176.094 -0.100 0.000 1.076 209 V CA 2.295 64.538 62.300 -0.094 0.000 1.087 209 V CB -0.738 31.119 31.823 0.057 0.000 0.674 209 V HN 0.338 nan 8.190 nan 0.000 0.470 210 R N -1.046 119.417 120.500 -0.062 0.000 2.280 210 R HA 0.082 4.428 4.340 0.011 0.000 0.195 210 R C 0.728 177.010 176.300 -0.030 0.000 0.935 210 R CA 0.073 56.154 56.100 -0.032 0.000 1.033 210 R CB -0.011 30.285 30.300 -0.006 0.000 0.964 210 R HN 0.374 nan 8.270 nan 0.000 0.489 211 T N 2.125 116.645 114.554 -0.058 0.000 2.817 211 T HA 0.024 4.380 4.350 0.011 0.000 0.295 211 T C -0.227 174.525 174.700 0.086 0.000 0.958 211 T CA -0.013 62.090 62.100 0.005 0.000 1.157 211 T CB 0.625 69.485 68.868 -0.014 0.000 0.898 211 T HN 0.014 nan 8.240 nan 0.000 0.536 212 D N 2.693 123.132 120.400 0.065 0.000 2.399 212 D HA 0.427 5.073 4.640 0.011 0.000 0.241 212 D C -0.092 176.304 176.300 0.160 0.000 1.133 212 D CA 0.185 54.202 54.000 0.029 0.000 0.890 212 D CB 0.383 41.174 40.800 -0.015 0.000 1.201 212 D HN 0.525 nan 8.370 nan 0.000 0.432 213 F N -2.699 117.249 119.950 -0.003 0.000 2.650 213 F HA 0.541 5.074 4.527 0.010 0.000 0.310 213 F C 0.461 176.219 175.800 -0.071 0.000 1.112 213 F CA -1.033 56.952 58.000 -0.024 0.000 0.986 213 F CB 0.425 39.407 39.000 -0.030 0.000 1.285 213 F HN 0.214 nan 8.300 nan 0.000 0.440 214 K N 1.490 121.984 120.400 0.156 0.000 2.067 214 K HA 0.577 4.904 4.320 0.011 0.000 0.203 214 K C 0.699 177.403 176.600 0.174 0.000 1.048 214 K CA 1.447 57.774 56.287 0.067 0.000 0.954 214 K CB -0.769 31.756 32.500 0.042 0.000 0.737 214 K HN 1.341 nan 8.250 nan 0.000 0.444 215 S N -1.704 114.114 115.700 0.196 0.000 2.638 215 S HA 0.439 4.916 4.470 0.011 0.000 0.274 215 S C 0.818 175.174 174.600 -0.407 0.000 1.157 215 S CA -0.144 58.071 58.200 0.025 0.000 0.826 215 S CB 0.979 64.163 63.200 -0.027 0.000 1.139 215 S HN 0.709 nan 8.310 nan 0.000 0.474 216 I N -1.842 118.372 120.570 -0.594 0.000 3.291 216 I HA 0.268 4.445 4.170 0.011 0.000 0.279 216 I C 1.204 177.076 176.117 -0.409 0.000 1.294 216 I CA 0.583 61.300 61.300 -0.973 0.000 1.428 216 I CB -0.361 37.195 38.000 -0.739 0.000 1.070 216 I HN 0.493 nan 8.210 nan 0.000 0.478 217 K N 1.015 121.283 120.400 -0.219 0.000 2.372 217 K HA 0.144 4.471 4.320 0.011 0.000 0.200 217 K C -0.013 176.582 176.600 -0.008 0.000 1.022 217 K CA -0.281 55.965 56.287 -0.069 0.000 1.125 217 K CB 0.153 32.620 32.500 -0.055 0.000 0.855 217 K HN 0.273 nan 8.250 nan 0.000 0.524 218 D N 2.172 122.562 120.400 -0.017 0.000 2.493 218 D HA -0.078 4.569 4.640 0.011 0.000 0.240 218 D C 0.877 177.253 176.300 0.126 0.000 1.142 218 D CA 0.603 54.641 54.000 0.063 0.000 0.872 218 D CB 1.166 42.023 40.800 0.095 0.000 1.173 218 D HN 0.154 nan 8.370 nan 0.000 0.467 219 E N 1.940 122.194 120.200 0.091 0.000 2.077 219 E HA -0.131 4.225 4.350 0.011 0.000 0.193 219 E C 1.848 178.506 176.600 0.096 0.000 0.989 219 E CA 0.681 57.128 56.400 0.078 0.000 0.800 219 E CB 0.310 30.039 29.700 0.049 0.000 0.746 219 E HN 0.322 nan 8.360 nan 0.000 0.452 220 V N 0.680 120.662 119.914 0.114 0.000 2.427 220 V HA -0.210 3.916 4.120 0.011 0.000 0.248 220 V C 1.972 178.153 176.094 0.146 0.000 1.051 220 V CA 1.738 64.104 62.300 0.110 0.000 1.048 220 V CB -0.542 31.346 31.823 0.108 0.000 0.666 220 V HN 0.350 nan 8.190 nan 0.000 0.456 221 F N 0.318 120.291 119.950 0.038 0.000 2.102 221 F HA -0.168 4.365 4.527 0.010 0.000 0.298 221 F C 2.045 177.889 175.800 0.073 0.000 1.105 221 F CA 1.737 59.755 58.000 0.031 0.000 1.239 221 F CB -0.147 38.811 39.000 -0.069 0.000 0.991 221 F HN 0.017 nan 8.300 nan 0.000 0.474 222 L N 0.250 121.589 121.223 0.195 0.000 2.093 222 L HA -0.199 4.148 4.340 0.011 0.000 0.208 222 L C 2.642 179.501 176.870 -0.019 0.000 1.085 222 L CA 1.304 56.185 54.840 0.069 0.000 0.755 222 L CB -0.742 41.375 42.059 0.097 0.000 0.904 222 L HN 0.093 nan 8.230 nan 0.000 0.435 223 K N 0.125 120.531 120.400 0.011 0.000 2.097 223 K HA -0.177 4.150 4.320 0.011 0.000 0.206 223 K C 1.928 178.522 176.600 -0.011 0.000 1.049 223 K CA 1.224 57.510 56.287 -0.001 0.000 0.933 223 K CB 0.129 32.639 32.500 0.016 0.000 0.717 223 K HN 0.257 nan 8.250 nan 0.000 0.442 224 E N 0.932 121.128 120.200 -0.008 0.000 2.072 224 E HA -0.173 4.183 4.350 0.011 0.000 0.191 224 E C 2.028 178.612 176.600 -0.026 0.000 0.985 224 E CA 0.582 56.995 56.400 0.022 0.000 0.801 224 E CB -0.332 29.415 29.700 0.078 0.000 0.750 224 E HN 0.186 nan 8.360 nan 0.000 0.452 225 L N 0.817 121.952 121.223 -0.148 0.000 2.012 225 L HA -0.157 4.190 4.340 0.011 0.000 0.210 225 L C 2.288 179.035 176.870 -0.204 0.000 1.073 225 L CA 1.439 56.044 54.840 -0.391 0.000 0.748 225 L CB -0.585 41.210 42.059 -0.440 0.000 0.891 225 L HN -0.099 nan 8.230 nan 0.000 0.431 226 V N -0.167 119.690 119.914 -0.096 0.000 2.358 226 V HA -0.255 3.872 4.120 0.011 0.000 0.246 226 V C 2.313 178.442 176.094 0.058 0.000 1.047 226 V CA 1.821 64.121 62.300 -0.001 0.000 1.035 226 V CB -0.830 30.965 31.823 -0.046 0.000 0.658 226 V HN 0.444 nan 8.190 nan 0.000 0.452 227 D N 0.206 120.611 120.400 0.009 0.000 2.104 227 D HA -0.132 4.514 4.640 0.011 0.000 0.194 227 D C 2.462 178.761 176.300 -0.002 0.000 0.994 227 D CA 1.829 55.840 54.000 0.018 0.000 0.830 227 D CB -0.219 40.587 40.800 0.011 0.000 0.959 227 D HN 0.392 nan 8.370 nan 0.000 0.452 228 S N 0.167 115.841 115.700 -0.043 0.000 2.355 228 S HA -0.045 4.431 4.470 0.011 0.000 0.222 228 S C 2.223 176.772 174.600 -0.084 0.000 1.031 228 S CA 0.427 58.583 58.200 -0.074 0.000 0.993 228 S CB -0.226 62.893 63.200 -0.135 0.000 0.859 228 S HN 0.237 nan 8.310 nan 0.000 0.453 229 L N 1.142 122.323 121.223 -0.070 0.000 2.131 229 L HA -0.084 4.262 4.340 0.011 0.000 0.210 229 L C 1.422 178.183 176.870 -0.181 0.000 1.092 229 L CA 0.612 55.408 54.840 -0.074 0.000 0.759 229 L CB -1.017 41.096 42.059 0.091 0.000 0.903 229 L HN 0.270 nan 8.230 nan 0.000 0.435 233 G N 1.628 110.324 108.800 -0.173 0.000 2.418 233 G HA2 -0.085 3.881 3.960 0.011 0.000 0.217 233 G HA3 -0.085 3.881 3.960 0.011 0.000 0.217 233 G C 1.405 176.243 174.900 -0.103 0.000 1.158 233 G CA 0.928 45.927 45.100 -0.168 0.000 0.771 233 G HN 0.295 nan 8.290 nan 0.000 0.545 234 I N 1.457 121.976 120.570 -0.084 0.000 2.439 234 I HA 0.060 4.236 4.170 0.011 0.000 0.251 234 I C 2.311 178.412 176.117 -0.026 0.000 1.139 234 I CA 0.111 61.389 61.300 -0.036 0.000 1.438 234 I CB -0.350 37.638 38.000 -0.021 0.000 1.085 234 I HN 0.198 nan 8.210 nan 0.000 0.427 238 I N 1.387 122.041 120.570 0.139 0.000 2.252 238 I HA -0.118 4.059 4.170 0.011 0.000 0.245 238 I C 2.275 178.552 176.117 0.267 0.000 1.102 238 I CA 1.495 62.923 61.300 0.213 0.000 1.385 238 I CB -0.226 37.901 38.000 0.213 0.000 1.064 238 I HN 0.284 nan 8.210 nan 0.000 0.414 239 A N 0.050 122.966 122.820 0.160 0.000 2.014 239 A HA 0.128 4.454 4.320 0.011 0.000 0.218 239 A C 2.020 179.556 177.584 -0.080 0.000 1.163 239 A CA 1.238 53.357 52.037 0.137 0.000 0.652 239 A CB -0.639 18.428 19.000 0.112 0.000 0.808 239 A HN 0.581 nan 8.150 nan 0.000 0.449 240 G N -0.844 107.827 108.800 -0.214 0.000 2.157 240 G HA2 -0.257 3.710 3.960 0.011 0.000 0.248 240 G HA3 -0.257 3.710 3.960 0.011 0.000 0.248 240 G C -0.073 174.634 174.900 -0.322 0.000 0.979 240 G CA 0.958 45.664 45.100 -0.657 0.000 0.650 240 G HN 1.402 nan 8.290 nan 0.000 0.529 241 N N -2.634 115.938 118.700 -0.214 0.000 3.243 241 N HA 0.615 5.362 4.740 0.011 0.000 0.280 241 N C 0.553 175.924 175.510 -0.232 0.000 1.545 241 N CA 0.068 52.998 53.050 -0.199 0.000 0.854 241 N CB 0.303 38.673 38.487 -0.195 0.000 1.612 241 N HN -0.041 nan 8.380 nan 0.000 0.577 242 S N -0.888 114.664 115.700 -0.245 0.000 2.548 242 S HA 0.080 4.557 4.470 0.011 0.000 0.215 242 S C 1.089 175.462 174.600 -0.379 0.000 0.976 242 S CA -0.009 58.035 58.200 -0.260 0.000 0.908 242 S CB -0.446 62.638 63.200 -0.193 0.000 0.781 242 S HN 0.535 nan 8.310 nan 0.000 0.519 243 S N 2.814 118.173 115.700 -0.568 0.000 2.402 243 S HA -0.064 4.413 4.470 0.011 0.000 0.233 243 S C -0.860 173.266 174.600 -0.790 0.000 1.030 243 S CA 1.243 58.930 58.200 -0.855 0.000 1.003 243 S CB -1.185 61.045 63.200 -1.617 0.000 0.813 243 S HN 0.443 nan 8.310 nan 0.000 0.477 244 P HA 0.046 nan 4.420 nan 0.000 0.222 244 P C 0.675 177.895 177.300 -0.133 0.000 1.147 244 P CA 1.151 64.103 63.100 -0.247 0.000 0.790 244 P CB 0.025 31.663 31.700 -0.103 0.000 0.780 245 A N -2.621 120.071 122.820 -0.213 0.000 2.551 245 A HA 0.334 4.660 4.320 0.011 0.000 0.252 245 A C 0.690 178.077 177.584 -0.327 0.000 1.199 245 A CA 0.184 52.112 52.037 -0.181 0.000 0.972 245 A CB 0.212 19.109 19.000 -0.171 0.000 1.153 245 A HN 0.091 nan 8.150 nan 0.000 0.559 246 S N -0.282 115.207 115.700 -0.351 0.000 2.779 246 S HA 0.622 5.098 4.470 0.011 0.000 0.293 246 S C 0.095 174.621 174.600 -0.123 0.000 1.150 246 S CA 0.219 58.163 58.200 -0.428 0.000 1.057 246 S CB 0.540 63.459 63.200 -0.469 0.000 1.021 246 S HN 0.818 nan 8.310 nan 0.000 0.485 247 G N 2.275 111.107 108.800 0.054 0.000 3.212 247 G HA2 0.669 4.635 3.960 0.011 0.000 0.188 247 G HA3 0.669 4.635 3.960 0.011 0.000 0.188 247 G C 1.043 176.054 174.900 0.186 0.000 1.254 247 G CA -0.036 45.145 45.100 0.136 0.000 0.957 247 G HN 0.978 nan 8.290 nan 0.000 0.596 248 A N -0.158 122.786 122.820 0.206 0.000 1.940 248 A HA -0.062 4.264 4.320 0.011 0.000 0.219 248 A C 2.129 179.779 177.584 0.111 0.000 1.176 248 A CA 2.387 54.525 52.037 0.168 0.000 0.631 248 A CB -0.617 18.480 19.000 0.161 0.000 0.814 248 A HN 0.684 nan 8.150 nan 0.000 0.446 249 E N 0.454 120.716 120.200 0.103 0.000 2.085 249 E HA -0.291 4.065 4.350 0.011 0.000 0.194 249 E C 1.619 178.200 176.600 -0.031 0.000 0.994 249 E CA 2.128 58.552 56.400 0.040 0.000 0.801 249 E CB -0.941 28.781 29.700 0.036 0.000 0.743 249 E HN 0.731 nan 8.360 nan 0.000 0.453 250 H N 0.812 119.842 119.070 -0.067 0.000 2.357 250 H HA 0.124 4.686 4.556 0.010 0.000 0.301 250 H C 2.291 177.452 175.328 -0.277 0.000 1.082 250 H CA 1.661 57.584 56.048 -0.209 0.000 1.342 250 H CB -0.167 29.523 29.762 -0.120 0.000 1.389 250 H HN 0.077 nan 8.280 nan 0.000 0.511 251 L N -0.208 121.054 121.223 0.064 0.000 2.131 251 L HA -0.166 4.180 4.340 0.011 0.000 0.210 251 L C 2.065 178.960 176.870 0.041 0.000 1.092 251 L CA 0.963 55.866 54.840 0.106 0.000 0.759 251 L CB -0.384 41.759 42.059 0.139 0.000 0.903 251 L HN 0.327 nan 8.230 nan 0.000 0.435 252 I N -0.931 119.645 120.570 0.009 0.000 2.179 252 I HA -0.303 3.873 4.170 0.011 0.000 0.242 252 I C 2.842 178.922 176.117 -0.062 0.000 1.088 252 I CA 1.424 62.733 61.300 0.015 0.000 1.357 252 I CB -0.218 37.827 38.000 0.075 0.000 1.051 252 I HN 0.204 nan 8.210 nan 0.000 0.409 253 S N -0.192 115.420 115.700 -0.145 0.000 2.368 253 S HA -0.203 4.274 4.470 0.011 0.000 0.224 253 S C 2.125 176.665 174.600 -0.101 0.000 1.029 253 S CA 1.223 59.309 58.200 -0.191 0.000 0.988 253 S CB -0.325 62.689 63.200 -0.310 0.000 0.838 253 S HN 0.414 nan 8.310 nan 0.000 0.462 254 H N 1.078 120.154 119.070 0.010 0.000 2.421 254 H HA 0.132 4.695 4.556 0.011 0.000 0.298 254 H C 2.369 177.670 175.328 -0.047 0.000 1.087 254 H CA 1.178 57.231 56.048 0.008 0.000 1.330 254 H CB -0.872 28.919 29.762 0.048 0.000 1.388 254 H HN 0.521 nan 8.280 nan 0.000 0.526 255 A N 0.794 123.652 122.820 0.064 0.000 1.929 255 A HA -0.033 4.294 4.320 0.011 0.000 0.216 255 A C 2.646 180.148 177.584 -0.137 0.000 1.176 255 A CA 0.629 52.690 52.037 0.040 0.000 0.628 255 A CB -0.692 18.365 19.000 0.095 0.000 0.816 255 A HN 0.274 nan 8.150 nan 0.000 0.444 256 L N -0.352 120.691 121.223 -0.301 0.000 2.046 256 L HA -0.191 4.155 4.340 0.011 0.000 0.208 256 L C 1.861 178.324 176.870 -0.678 0.000 1.077 256 L CA 1.384 55.783 54.840 -0.736 0.000 0.747 256 L CB -0.593 41.141 42.059 -0.541 0.000 0.896 256 L HN 0.289 nan 8.230 nan 0.000 0.432 257 D N -0.153 120.064 120.400 -0.305 0.000 2.218 257 D HA -0.144 4.502 4.640 0.011 0.000 0.204 257 D C 2.063 178.256 176.300 -0.178 0.000 0.976 257 D CA 0.903 54.793 54.000 -0.183 0.000 0.853 257 D CB -0.025 40.756 40.800 -0.032 0.000 0.939 257 D HN 0.144 nan 8.370 nan 0.000 0.481 258 K N 0.027 120.325 120.400 -0.171 0.000 2.305 258 K HA 0.014 4.341 4.320 0.011 0.000 0.199 258 K C 1.613 178.221 176.600 0.014 0.000 1.047 258 K CA 0.316 56.575 56.287 -0.047 0.000 0.976 258 K CB -0.114 32.405 32.500 0.032 0.000 0.765 258 K HN 0.396 nan 8.250 nan 0.000 0.474 259 F N -1.508 118.426 119.950 -0.028 0.000 2.789 259 F HA 0.359 4.892 4.527 0.010 0.000 0.320 259 F C 0.319 176.102 175.800 -0.029 0.000 1.079 259 F CA -0.831 57.152 58.000 -0.028 0.000 1.205 259 F CB -0.242 38.739 39.000 -0.032 0.000 1.046 259 F HN -0.312 nan 8.300 nan 0.000 0.586 260 L N 3.366 124.378 121.223 -0.351 0.000 2.349 260 L HA 0.283 4.629 4.340 0.011 0.000 0.275 260 L C -1.151 175.672 176.870 -0.078 0.000 1.115 260 L CA -1.698 53.039 54.840 -0.172 0.000 0.820 260 L CB 0.855 42.746 42.059 -0.280 0.000 1.135 260 L HN -0.113 nan 8.230 nan 0.000 0.445 261 P HA -0.028 nan 4.420 nan 0.000 0.219 261 P C -0.113 177.176 177.300 -0.018 0.000 1.154 261 P CA 0.913 64.007 63.100 -0.010 0.000 0.826 261 P CB 0.281 31.987 31.700 0.009 0.000 0.795 262 N N 0.772 119.457 118.700 -0.024 0.000 2.918 262 N HA 0.221 4.967 4.740 0.011 0.000 0.270 262 N C -2.524 172.966 175.510 -0.032 0.000 1.536 262 N CA -1.305 51.734 53.050 -0.018 0.000 0.877 262 N CB 0.584 39.069 38.487 -0.004 0.000 1.190 262 N HN 0.171 nan 8.380 nan 0.000 0.492 263 P HA -0.001 nan 4.420 nan 0.000 0.270 263 P C -0.261 177.033 177.300 -0.010 0.000 1.223 263 P CA -0.057 63.006 63.100 -0.062 0.000 0.785 263 P CB 0.924 32.580 31.700 -0.073 0.000 0.923 264 Q N 0.408 120.206 119.800 -0.003 0.000 2.308 264 Q HA 0.301 4.647 4.340 0.011 0.000 0.207 264 Q C 0.424 176.474 176.000 0.083 0.000 1.035 264 Q CA -0.795 55.034 55.803 0.044 0.000 1.008 264 Q CB 0.118 28.887 28.738 0.052 0.000 1.168 264 Q HN 0.432 nan 8.270 nan 0.000 0.565 265 L N 1.315 122.614 121.223 0.127 0.000 2.525 265 L HA -0.129 4.217 4.340 0.011 0.000 0.278 265 L C 1.856 178.831 176.870 0.176 0.000 1.218 265 L CA 0.059 55.007 54.840 0.181 0.000 0.878 265 L CB -0.121 42.074 42.059 0.226 0.000 1.127 265 L HN 0.755 nan 8.230 nan 0.000 0.492 266 H N 2.834 121.959 119.070 0.093 0.000 2.289 266 H HA -0.206 4.356 4.556 0.011 0.000 0.294 266 H C 1.781 177.139 175.328 0.050 0.000 1.095 266 H CA 2.223 58.304 56.048 0.054 0.000 1.256 266 H CB -0.047 29.758 29.762 0.072 0.000 1.359 266 H HN 0.788 nan 8.280 nan 0.000 0.487 267 G N 0.853 109.700 108.800 0.077 0.000 2.442 267 G HA2 -0.214 3.753 3.960 0.011 0.000 0.219 267 G HA3 -0.214 3.753 3.960 0.011 0.000 0.219 267 G C 1.600 176.581 174.900 0.135 0.000 1.141 267 G CA 1.026 46.154 45.100 0.046 0.000 0.763 267 G HN 0.404 nan 8.290 nan 0.000 0.554 268 I N 0.712 121.404 120.570 0.204 0.000 2.202 268 I HA -0.129 4.048 4.170 0.011 0.000 0.242 268 I C 2.847 179.127 176.117 0.272 0.000 1.091 268 I CA 1.057 62.528 61.300 0.284 0.000 1.368 268 I CB -1.296 36.806 38.000 0.171 0.000 1.058 268 I HN 0.332 nan 8.210 nan 0.000 0.410 269 Q N 0.107 119.991 119.800 0.140 0.000 2.084 269 Q HA -0.141 4.205 4.340 0.011 0.000 0.202 269 Q C 2.431 178.483 176.000 0.087 0.000 0.978 269 Q CA 1.306 57.198 55.803 0.148 0.000 0.844 269 Q CB -0.156 28.578 28.738 -0.006 0.000 0.898 269 Q HN 0.319 nan 8.270 nan 0.000 0.426 270 V N 0.491 120.322 119.914 -0.139 0.000 2.427 270 V HA -0.186 3.940 4.120 0.011 0.000 0.248 270 V C 2.199 178.237 176.094 -0.094 0.000 1.051 270 V CA 1.931 64.059 62.300 -0.286 0.000 1.048 270 V CB -1.025 30.394 31.823 -0.674 0.000 0.666 270 V HN 0.529 nan 8.190 nan 0.000 0.456 271 G N -0.242 108.566 108.800 0.014 0.000 2.421 271 G HA2 -0.204 3.762 3.960 0.011 0.000 0.216 271 G HA3 -0.204 3.762 3.960 0.011 0.000 0.216 271 G C 1.675 176.617 174.900 0.071 0.000 1.171 271 G CA 1.250 46.300 45.100 -0.084 0.000 0.775 271 G HN 0.378 nan 8.290 nan 0.000 0.543 272 V N 1.615 121.696 119.914 0.278 0.000 2.343 272 V HA -0.118 4.009 4.120 0.011 0.000 0.247 272 V C 3.339 179.503 176.094 0.116 0.000 1.051 272 V CA 1.961 64.398 62.300 0.228 0.000 1.036 272 V CB -0.881 31.000 31.823 0.097 0.000 0.654 272 V HN 0.475 nan 8.190 nan 0.000 0.451 273 A N -0.306 122.600 122.820 0.143 0.000 1.940 273 A HA -0.238 4.088 4.320 0.011 0.000 0.219 273 A C 2.386 179.989 177.584 0.032 0.000 1.176 273 A CA 2.533 54.637 52.037 0.111 0.000 0.631 273 A CB -0.894 18.176 19.000 0.117 0.000 0.814 273 A HN 0.515 nan 8.150 nan 0.000 0.446 274 T N -1.700 112.872 114.554 0.029 0.000 2.777 274 T HA -0.134 4.223 4.350 0.011 0.000 0.266 274 T C 1.790 176.509 174.700 0.032 0.000 1.040 274 T CA 1.523 63.630 62.100 0.012 0.000 1.141 274 T CB -0.419 68.444 68.868 -0.008 0.000 0.868 274 T HN 0.581 nan 8.240 nan 0.000 0.444 275 Y N 1.919 122.208 120.300 -0.020 0.000 2.128 275 Y HA -0.017 4.540 4.550 0.011 0.000 0.284 275 Y C 1.015 176.894 175.900 -0.036 0.000 1.154 275 Y CA 0.381 58.495 58.100 0.023 0.000 1.149 275 Y CB -0.678 37.880 38.460 0.164 0.000 0.976 275 Y HN 0.153 nan 8.280 nan 0.000 0.505 279 K N 1.854 122.058 120.400 -0.326 0.000 2.167 279 K HA 0.264 4.590 4.320 0.011 0.000 0.203 279 K C 1.995 178.476 176.600 -0.198 0.000 1.052 279 K CA 1.405 57.531 56.287 -0.268 0.000 0.956 279 K CB -0.434 31.861 32.500 -0.341 0.000 0.735 279 K HN 0.401 nan 8.250 nan 0.000 0.451 280 V N 0.914 120.678 119.914 -0.249 0.000 2.358 280 V HA -0.209 3.917 4.120 0.011 0.000 0.246 280 V C 1.952 177.953 176.094 -0.156 0.000 1.047 280 V CA 1.640 63.831 62.300 -0.182 0.000 1.035 280 V CB -0.693 30.998 31.823 -0.219 0.000 0.658 280 V HN 0.366 nan 8.190 nan 0.000 0.452 281 H N 0.034 118.908 119.070 -0.327 0.000 2.462 281 H HA 0.018 4.581 4.556 0.012 0.000 0.292 281 H C 0.743 175.924 175.328 -0.244 0.000 1.049 281 H CA 0.271 56.033 56.048 -0.477 0.000 1.334 281 H CB 0.035 29.384 29.762 -0.688 0.000 1.404 281 H HN 0.308 nan 8.280 nan 0.000 0.544 282 K N 0.897 121.258 120.400 -0.065 0.000 3.150 282 K HA -0.221 4.105 4.320 0.011 0.000 0.267 282 K C -0.896 175.678 176.600 -0.043 0.000 1.028 282 K CA 0.385 56.647 56.287 -0.041 0.000 0.753 282 K CB -1.636 30.872 32.500 0.015 0.000 1.288 282 K HN 0.564 nan 8.250 nan 0.000 0.473 283 H N 0.705 119.625 119.070 -0.251 0.000 3.017 283 H HA 0.219 4.780 4.556 0.009 0.000 0.340 283 H C -0.065 175.136 175.328 -0.210 0.000 1.014 283 H CA -0.584 55.265 56.048 -0.331 0.000 1.341 283 H CB 0.802 30.044 29.762 -0.866 0.000 1.739 283 H HN 0.241 nan 8.280 nan 0.000 0.506 284 R N 2.746 122.901 120.500 -0.575 0.000 3.758 284 R HA -0.188 4.158 4.340 0.011 0.000 0.299 284 R C 0.776 176.973 176.300 -0.172 0.000 1.182 284 R CA 1.138 56.998 56.100 -0.400 0.000 0.809 284 R CB -1.724 28.285 30.300 -0.486 0.000 1.249 284 R HN 0.821 nan 8.270 nan 0.000 0.497 285 E N 0.633 120.758 120.200 -0.126 0.000 2.058 285 E HA -0.242 4.114 4.350 0.011 0.000 0.194 285 E C 2.258 178.871 176.600 0.021 0.000 0.997 285 E CA 2.047 58.419 56.400 -0.047 0.000 0.801 285 E CB 0.042 29.710 29.700 -0.053 0.000 0.746 285 E HN 0.761 nan 8.360 nan 0.000 0.450 286 E N 1.520 121.720 120.200 -0.001 0.000 2.106 286 E HA -0.187 4.169 4.350 0.011 0.000 0.192 286 E C 1.898 178.518 176.600 0.034 0.000 0.984 286 E CA 1.449 57.866 56.400 0.028 0.000 0.806 286 E CB -0.500 29.204 29.700 0.007 0.000 0.750 286 E HN 0.015 nan 8.360 nan 0.000 0.458 287 R N -0.104 120.398 120.500 0.004 0.000 2.073 287 R HA 0.077 4.423 4.340 0.011 0.000 0.234 287 R C 2.332 178.655 176.300 0.038 0.000 1.134 287 R CA 1.557 57.664 56.100 0.010 0.000 0.952 287 R CB -0.595 29.695 30.300 -0.016 0.000 0.850 287 R HN 0.522 nan 8.270 nan 0.000 0.433 288 I N 0.037 120.635 120.570 0.047 0.000 2.252 288 I HA -0.305 3.872 4.170 0.011 0.000 0.245 288 I C 2.441 178.635 176.117 0.129 0.000 1.102 288 I CA 1.464 62.810 61.300 0.077 0.000 1.385 288 I CB -0.281 37.774 38.000 0.092 0.000 1.064 288 I HN 0.116 nan 8.210 nan 0.000 0.414 289 K N 1.218 121.744 120.400 0.209 0.000 2.057 289 K HA -0.222 4.105 4.320 0.011 0.000 0.207 289 K C 2.139 178.849 176.600 0.184 0.000 1.049 289 K CA 1.835 58.292 56.287 0.282 0.000 0.931 289 K CB -0.349 32.317 32.500 0.277 0.000 0.714 289 K HN 0.377 nan 8.250 nan 0.000 0.440 290 K N -0.476 119.991 120.400 0.112 0.000 2.025 290 K HA -0.085 4.241 4.320 0.011 0.000 0.207 290 K C 2.200 178.843 176.600 0.072 0.000 1.049 290 K CA 1.763 58.098 56.287 0.080 0.000 0.933 290 K CB -0.360 32.169 32.500 0.048 0.000 0.714 290 K HN 0.275 nan 8.250 nan 0.000 0.438 291 I N 1.316 121.920 120.570 0.056 0.000 2.252 291 I HA -0.178 3.998 4.170 0.011 0.000 0.245 291 I C 1.707 177.840 176.117 0.027 0.000 1.102 291 I CA 1.258 62.603 61.300 0.075 0.000 1.385 291 I CB -0.017 38.033 38.000 0.084 0.000 1.064 291 I HN 0.198 nan 8.210 nan 0.000 0.414 292 L N -0.800 120.332 121.223 -0.152 0.000 2.291 292 L HA -0.104 4.243 4.340 0.011 0.000 0.214 292 L C 2.312 178.945 176.870 -0.395 0.000 1.120 292 L CA 0.783 55.331 54.840 -0.487 0.000 0.799 292 L CB -0.538 40.863 42.059 -1.097 0.000 0.925 292 L HN 0.169 nan 8.230 nan 0.000 0.446 293 S N -0.477 115.186 115.700 -0.061 0.000 2.341 293 S HA -0.106 4.371 4.470 0.011 0.000 0.216 293 S C 1.444 176.136 174.600 0.153 0.000 1.034 293 S CA 0.742 59.048 58.200 0.178 0.000 0.964 293 S CB -0.139 63.203 63.200 0.236 0.000 0.882 293 S HN 0.362 nan 8.310 nan 0.000 0.469 294 D N 1.692 122.177 120.400 0.142 0.000 2.190 294 D HA -0.096 4.550 4.640 0.011 0.000 0.200 294 D C 2.140 178.645 176.300 0.342 0.000 0.992 294 D CA 1.748 55.843 54.000 0.159 0.000 0.854 294 D CB -0.628 40.227 40.800 0.091 0.000 0.936 294 D HN 0.584 nan 8.370 nan 0.000 0.462 295 T N -3.730 111.046 114.554 0.371 0.000 3.088 295 T HA 0.270 4.627 4.350 0.011 0.000 0.259 295 T C 1.711 176.628 174.700 0.362 0.000 1.122 295 T CA 0.762 63.080 62.100 0.363 0.000 1.095 295 T CB 0.309 69.339 68.868 0.271 0.000 0.930 295 T HN 0.227 nan 8.240 nan 0.000 0.508 296 G N 0.629 109.599 108.800 0.284 0.000 2.157 296 G HA2 -0.306 3.661 3.960 0.011 0.000 0.248 296 G HA3 -0.306 3.661 3.960 0.011 0.000 0.248 296 G C 0.335 175.251 174.900 0.027 0.000 0.979 296 G CA 0.209 45.431 45.100 0.203 0.000 0.650 296 G HN 0.490 nan 8.290 nan 0.000 0.529 297 F N 0.744 120.660 119.950 -0.056 0.000 2.095 297 F HA 0.068 4.602 4.527 0.012 0.000 0.298 297 F C 2.335 178.022 175.800 -0.189 0.000 1.104 297 F CA 2.564 60.434 58.000 -0.216 0.000 1.232 297 F CB -0.260 38.632 39.000 -0.179 0.000 0.987 297 F HN 0.141 nan 8.300 nan 0.000 0.475 298 F N 1.028 121.054 119.950 0.127 0.000 2.102 298 F HA -0.212 4.321 4.527 0.010 0.000 0.298 298 F C 2.367 178.082 175.800 -0.142 0.000 1.105 298 F CA 1.417 59.404 58.000 -0.021 0.000 1.239 298 F CB -1.517 37.467 39.000 -0.027 0.000 0.991 298 F HN 0.009 nan 8.300 nan 0.000 0.474 299 N N -0.578 118.171 118.700 0.082 0.000 2.069 299 N HA -0.269 4.477 4.740 0.011 0.000 0.191 299 N C 1.902 177.335 175.510 -0.127 0.000 1.031 299 N CA 1.547 54.587 53.050 -0.017 0.000 0.852 299 N CB -1.091 37.401 38.487 0.008 0.000 1.018 299 N HN 0.363 nan 8.380 nan 0.000 0.423 300 Y N 1.697 121.765 120.300 -0.386 0.000 2.181 300 Y HA -0.123 4.433 4.550 0.010 0.000 0.288 300 Y C 2.238 177.902 175.900 -0.393 0.000 1.146 300 Y CA 1.087 58.884 58.100 -0.504 0.000 1.164 300 Y CB -0.338 37.497 38.460 -1.041 0.000 0.982 300 Y HN -0.194 nan 8.280 nan 0.000 0.515 301 V N 1.032 120.701 119.914 -0.409 0.000 2.626 301 V HA -0.281 3.845 4.120 0.011 0.000 0.252 301 V C 2.402 178.332 176.094 -0.272 0.000 1.067 301 V CA 2.117 64.199 62.300 -0.364 0.000 1.081 301 V CB -0.644 31.010 31.823 -0.282 0.000 0.686 301 V HN 0.377 nan 8.190 nan 0.000 0.468 302 K N 0.543 120.815 120.400 -0.214 0.000 2.103 302 K HA -0.169 4.157 4.320 0.011 0.000 0.207 302 K C 2.000 178.490 176.600 -0.184 0.000 1.048 302 K CA 1.629 57.823 56.287 -0.155 0.000 0.930 302 K CB -0.511 31.919 32.500 -0.117 0.000 0.716 302 K HN 0.518 nan 8.250 nan 0.000 0.444 303 G N 0.561 109.195 108.800 -0.276 0.000 2.559 303 G HA2 -0.115 3.851 3.960 0.011 0.000 0.216 303 G HA3 -0.115 3.851 3.960 0.011 0.000 0.216 303 G C 1.232 175.984 174.900 -0.246 0.000 1.126 303 G CA 0.247 45.188 45.100 -0.266 0.000 0.778 303 G HN 0.228 nan 8.290 nan 0.000 0.543 304 L N -0.905 120.164 121.223 -0.256 0.000 2.477 304 L HA 0.171 4.517 4.340 0.011 0.000 0.220 304 L C 0.575 177.392 176.870 -0.090 0.000 1.106 304 L CA -0.344 54.387 54.840 -0.182 0.000 0.851 304 L CB -0.429 41.519 42.059 -0.184 0.000 0.994 304 L HN 0.079 nan 8.230 nan 0.000 0.462 308 K N 0.537 121.041 120.400 0.173 0.000 2.103 308 K HA -0.154 4.172 4.320 0.011 0.000 0.207 308 K C 1.823 178.536 176.600 0.188 0.000 1.048 308 K CA 2.583 58.974 56.287 0.173 0.000 0.930 308 K CB -0.819 31.730 32.500 0.081 0.000 0.716 308 K HN 0.692 nan 8.250 nan 0.000 0.444 309 S N 0.924 116.703 115.700 0.131 0.000 2.402 309 S HA -0.166 4.311 4.470 0.011 0.000 0.229 309 S C 1.644 176.311 174.600 0.112 0.000 1.021 309 S CA 1.241 59.496 58.200 0.093 0.000 0.974 309 S CB -0.104 63.127 63.200 0.052 0.000 0.800 309 S HN 0.583 nan 8.310 nan 0.000 0.484 310 D N 1.008 121.502 120.400 0.157 0.000 2.117 310 D HA 0.043 4.690 4.640 0.011 0.000 0.198 310 D C 1.526 177.923 176.300 0.162 0.000 0.982 310 D CA 0.884 55.006 54.000 0.203 0.000 0.828 310 D CB -0.485 40.399 40.800 0.141 0.000 0.967 310 D HN 0.436 nan 8.370 nan 0.000 0.464 311 F N 1.530 121.562 119.950 0.137 0.000 2.171 311 F HA -0.085 4.449 4.527 0.011 0.000 0.300 311 F C 2.352 178.206 175.800 0.090 0.000 1.090 311 F CA 1.053 59.117 58.000 0.105 0.000 1.293 311 F CB -0.061 38.980 39.000 0.068 0.000 1.013 311 F HN -0.138 nan 8.300 nan 0.000 0.486 312 K N -0.221 120.319 120.400 0.233 0.000 2.057 312 K HA -0.202 4.124 4.320 0.011 0.000 0.207 312 K C 2.228 178.880 176.600 0.086 0.000 1.049 312 K CA 1.412 57.778 56.287 0.131 0.000 0.931 312 K CB -0.256 32.293 32.500 0.082 0.000 0.714 312 K HN 0.163 nan 8.250 nan 0.000 0.440 313 R N 0.854 121.387 120.500 0.054 0.000 2.075 313 R HA -0.082 4.264 4.340 0.011 0.000 0.232 313 R C 2.233 178.577 176.300 0.073 0.000 1.126 313 R CA 1.265 57.342 56.100 -0.039 0.000 0.963 313 R CB -0.186 29.930 30.300 -0.306 0.000 0.858 313 R HN 0.177 nan 8.270 nan 0.000 0.435 314 A N 1.160 124.109 122.820 0.215 0.000 1.933 314 A HA -0.141 4.185 4.320 0.011 0.000 0.218 314 A C 2.133 179.797 177.584 0.134 0.000 1.175 314 A CA 1.364 53.534 52.037 0.222 0.000 0.628 314 A CB -0.494 18.562 19.000 0.094 0.000 0.814 314 A HN 0.372 nan 8.150 nan 0.000 0.444 315 I N -0.205 120.444 120.570 0.131 0.000 2.226 315 I HA -0.234 3.942 4.170 0.011 0.000 0.245 315 I C 2.568 178.741 176.117 0.093 0.000 1.100 315 I CA 1.548 62.912 61.300 0.106 0.000 1.374 315 I CB -0.216 37.845 38.000 0.102 0.000 1.057 315 I HN 0.231 nan 8.210 nan 0.000 0.413 316 S N -0.021 115.730 115.700 0.086 0.000 2.402 316 S HA -0.138 4.338 4.470 0.011 0.000 0.229 316 S C 1.595 176.285 174.600 0.150 0.000 1.021 316 S CA 1.105 59.363 58.200 0.096 0.000 0.974 316 S CB -0.198 63.034 63.200 0.054 0.000 0.800 316 S HN 0.488 nan 8.310 nan 0.000 0.484 317 E N 0.604 120.851 120.200 0.079 0.000 2.481 317 E HA 0.307 4.664 4.350 0.011 0.000 0.198 317 E C 1.881 178.439 176.600 -0.070 0.000 1.027 317 E CA 0.209 56.597 56.400 -0.020 0.000 0.900 317 E CB 0.084 29.797 29.700 0.021 0.000 0.993 317 E HN 0.434 nan 8.360 nan 0.000 0.482 318 A N 2.318 125.152 122.820 0.024 0.000 1.908 318 A HA -0.240 4.086 4.320 0.011 0.000 0.218 318 A C 2.075 179.622 177.584 -0.061 0.000 1.181 318 A CA 1.780 53.826 52.037 0.015 0.000 0.627 318 A CB -0.880 18.147 19.000 0.045 0.000 0.818 318 A HN 0.478 nan 8.150 nan 0.000 0.445 319 H N -0.469 118.486 119.070 -0.192 0.000 2.491 319 H HA 0.040 4.602 4.556 0.011 0.000 0.290 319 H C 1.667 176.945 175.328 -0.084 0.000 1.050 319 H CA 1.341 57.150 56.048 -0.398 0.000 1.309 319 H CB -0.640 28.805 29.762 -0.527 0.000 1.392 319 H HN 0.462 nan 8.280 nan 0.000 0.554 320 L N 0.424 121.316 121.223 -0.551 0.000 2.291 320 L HA -0.087 4.260 4.340 0.011 0.000 0.214 320 L C 2.441 179.260 176.870 -0.086 0.000 1.120 320 L CA 0.105 54.746 54.840 -0.331 0.000 0.799 320 L CB -0.190 41.669 42.059 -0.333 0.000 0.925 320 L HN 0.180 nan 8.230 nan 0.000 0.446 321 I N -0.215 120.336 120.570 -0.032 0.000 2.315 321 I HA -0.162 4.014 4.170 0.011 0.000 0.248 321 I C 0.938 177.098 176.117 0.071 0.000 1.117 321 I CA 1.467 62.790 61.300 0.037 0.000 1.404 321 I CB -0.468 37.593 38.000 0.101 0.000 1.071 321 I HN 0.199 nan 8.210 nan 0.000 0.419 322 K N 0.570 121.051 120.400 0.135 0.000 2.895 322 K HA 0.267 4.594 4.320 0.011 0.000 0.191 322 K C -2.076 174.706 176.600 0.304 0.000 1.117 322 K CA -1.238 55.155 56.287 0.176 0.000 0.988 322 K CB 1.663 34.269 32.500 0.177 0.000 1.181 322 K HN -0.060 nan 8.250 nan 0.000 0.598 323 P HA -0.049 nan 4.420 nan 0.000 0.226 323 P C 0.890 178.339 177.300 0.247 0.000 1.153 323 P CA 0.576 63.859 63.100 0.306 0.000 0.777 323 P CB 0.360 32.174 31.700 0.190 0.000 0.794 324 A N -1.054 121.855 122.820 0.147 0.000 2.195 324 A HA 0.074 4.400 4.320 0.011 0.000 0.210 324 A C 1.451 179.052 177.584 0.028 0.000 1.165 324 A CA 0.104 52.192 52.037 0.084 0.000 0.806 324 A CB -0.418 18.619 19.000 0.062 0.000 0.847 324 A HN 0.073 nan 8.150 nan 0.000 0.482 325 R N -2.363 118.122 120.500 -0.025 0.000 2.652 325 R HA 0.357 4.703 4.340 0.011 0.000 0.272 325 R C -0.975 175.059 176.300 -0.442 0.000 1.162 325 R CA -0.148 55.867 56.100 -0.140 0.000 1.199 325 R CB 0.238 30.499 30.300 -0.064 0.000 1.166 325 R HN 0.286 nan 8.270 nan 0.000 0.597 326 Y N 0.869 120.916 120.300 -0.421 0.000 2.516 326 Y HA 0.091 4.647 4.550 0.009 0.000 0.329 326 Y C -0.328 175.656 175.900 0.139 0.000 1.095 326 Y CA -0.372 57.552 58.100 -0.294 0.000 1.213 326 Y CB 0.483 38.862 38.460 -0.134 0.000 1.109 326 Y HN 0.688 nan 8.280 nan 0.000 0.630 327 T N -2.168 112.491 114.554 0.174 0.000 2.814 327 T HA 0.117 4.473 4.350 0.011 0.000 0.284 327 T C 0.984 175.893 174.700 0.349 0.000 0.998 327 T CA -0.044 62.320 62.100 0.440 0.000 0.935 327 T CB 0.568 69.705 68.868 0.448 0.000 1.167 327 T HN 0.337 nan 8.240 nan 0.000 0.545 328 Y N 0.043 120.377 120.300 0.057 0.000 2.207 328 Y HA 0.066 4.621 4.550 0.008 0.000 0.287 328 Y C 2.136 177.989 175.900 -0.077 0.000 1.156 328 Y CA 1.244 59.233 58.100 -0.183 0.000 1.182 328 Y CB -0.543 37.852 38.460 -0.108 0.000 0.979 328 Y HN 0.422 nan 8.280 nan 0.000 0.521 329 L N -0.713 120.599 121.223 0.148 0.000 2.645 329 L HA -0.068 4.278 4.340 0.011 0.000 0.235 329 L C 0.659 177.462 176.870 -0.112 0.000 1.150 329 L CA 0.428 55.283 54.840 0.026 0.000 0.911 329 L CB -0.418 41.662 42.059 0.035 0.000 1.077 329 L HN 0.271 nan 8.230 nan 0.000 0.438 330 H N -1.589 117.412 119.070 -0.115 0.000 2.551 330 H HA 0.201 4.764 4.556 0.010 0.000 0.271 330 H C -0.170 175.000 175.328 -0.263 0.000 0.984 330 H CA 0.015 55.942 56.048 -0.201 0.000 1.164 330 H CB 0.505 30.091 29.762 -0.292 0.000 1.437 330 H HN -0.059 nan 8.280 nan 0.000 0.550 331 V N 0.496 120.331 119.914 -0.132 0.000 2.409 331 V HA 0.020 4.147 4.120 0.011 0.000 0.291 331 V C 1.124 177.177 176.094 -0.069 0.000 1.020 331 V CA -0.360 61.891 62.300 -0.082 0.000 0.848 331 V CB 1.804 33.583 31.823 -0.073 0.000 0.990 331 V HN 0.270 nan 8.190 nan 0.000 0.430 332 E N 3.887 124.053 120.200 -0.057 0.000 2.070 332 E HA -0.289 4.068 4.350 0.011 0.000 0.197 332 E C 2.070 178.655 176.600 -0.024 0.000 1.004 332 E CA 2.290 58.660 56.400 -0.050 0.000 0.805 332 E CB -0.078 29.600 29.700 -0.036 0.000 0.744 332 E HN 0.744 nan 8.360 nan 0.000 0.451 333 K N 0.847 121.239 120.400 -0.013 0.000 2.032 333 K HA -0.137 4.189 4.320 0.011 0.000 0.209 333 K C 1.953 178.553 176.600 0.000 0.000 1.048 333 K CA 2.150 58.435 56.287 -0.003 0.000 0.927 333 K CB -0.505 31.997 32.500 0.003 0.000 0.712 333 K HN 0.264 nan 8.250 nan 0.000 0.441 334 N N -0.173 118.523 118.700 -0.006 0.000 2.309 334 N HA -0.125 4.622 4.740 0.011 0.000 0.182 334 N C 1.636 177.159 175.510 0.022 0.000 1.018 334 N CA 1.257 54.323 53.050 0.027 0.000 0.876 334 N CB -0.568 37.946 38.487 0.045 0.000 0.972 334 N HN 0.272 nan 8.380 nan 0.000 0.434 335 C N 0.810 120.112 119.300 0.003 0.000 2.457 335 C HA -0.018 4.448 4.460 0.011 0.000 0.278 335 C C 2.714 177.709 174.990 0.009 0.000 1.309 335 C CA 0.332 59.354 59.018 0.007 0.000 1.735 335 C CB -0.717 27.021 27.740 -0.003 0.000 1.992 335 C HN 0.483 nan 8.230 nan 0.000 0.493 336 E N 0.113 120.316 120.200 0.004 0.000 2.072 336 E HA -0.167 4.190 4.350 0.011 0.000 0.191 336 E C 2.121 178.723 176.600 0.004 0.000 0.985 336 E CA 1.663 58.066 56.400 0.005 0.000 0.801 336 E CB -0.996 28.706 29.700 0.003 0.000 0.750 336 E HN 0.796 nan 8.360 nan 0.000 0.452 337 T N 0.521 115.077 114.554 0.004 0.000 2.746 337 T HA -0.128 4.229 4.350 0.011 0.000 0.267 337 T C 2.128 176.819 174.700 -0.016 0.000 1.039 337 T CA 1.263 63.362 62.100 -0.002 0.000 1.142 337 T CB -0.448 68.426 68.868 0.009 0.000 0.866 337 T HN 0.416 nan 8.240 nan 0.000 0.444 338 A N 1.744 124.556 122.820 -0.012 0.000 1.902 338 A HA -0.115 4.212 4.320 0.011 0.000 0.217 338 A C 2.267 179.845 177.584 -0.010 0.000 1.181 338 A CA 1.480 53.503 52.037 -0.024 0.000 0.623 338 A CB -0.388 18.607 19.000 -0.008 0.000 0.818 338 A HN 0.445 nan 8.150 nan 0.000 0.443 339 K N -0.705 119.700 120.400 0.008 0.000 2.097 339 K HA -0.089 4.238 4.320 0.011 0.000 0.205 339 K C 2.099 178.702 176.600 0.004 0.000 1.050 339 K CA 1.195 57.493 56.287 0.018 0.000 0.938 339 K CB -0.082 32.432 32.500 0.024 0.000 0.718 339 K HN 0.468 nan 8.250 nan 0.000 0.442 340 E N 1.127 121.324 120.200 -0.005 0.000 2.204 340 E HA -0.088 4.268 4.350 0.011 0.000 0.194 340 E C 1.810 178.398 176.600 -0.021 0.000 0.989 340 E CA 0.512 56.907 56.400 -0.010 0.000 0.824 340 E CB -0.185 29.509 29.700 -0.009 0.000 0.756 340 E HN 0.250 nan 8.360 nan 0.000 0.477 341 I N 0.147 120.697 120.570 -0.034 0.000 2.286 341 I HA -0.132 4.044 4.170 0.011 0.000 0.245 341 I C 2.536 178.625 176.117 -0.047 0.000 1.104 341 I CA 0.987 62.252 61.300 -0.058 0.000 1.397 341 I CB -0.777 37.163 38.000 -0.100 0.000 1.072 341 I HN 0.235 nan 8.210 nan 0.000 0.417 342 V N 0.916 120.809 119.914 -0.034 0.000 2.626 342 V HA -0.228 3.898 4.120 0.011 0.000 0.252 342 V C 1.811 177.898 176.094 -0.013 0.000 1.067 342 V CA 1.624 63.909 62.300 -0.025 0.000 1.081 342 V CB -0.634 31.194 31.823 0.008 0.000 0.686 342 V HN 0.352 nan 8.190 nan 0.000 0.468 343 D N -0.984 119.412 120.400 -0.008 0.000 2.305 343 D HA -0.006 4.640 4.640 0.011 0.000 0.206 343 D C 2.062 178.355 176.300 -0.012 0.000 0.974 343 D CA 1.026 55.024 54.000 -0.004 0.000 0.871 343 D CB 0.500 41.300 40.800 -0.000 0.000 0.947 343 D HN 0.403 nan 8.370 nan 0.000 0.516 344 T N -0.324 114.220 114.554 -0.017 0.000 3.111 344 T HA -0.020 4.336 4.350 0.011 0.000 0.236 344 T C 0.360 175.047 174.700 -0.021 0.000 0.984 344 T CA -0.292 61.797 62.100 -0.019 0.000 1.195 344 T CB 0.161 69.017 68.868 -0.020 0.000 0.929 344 T HN -0.006 nan 8.240 nan 0.000 0.431 345 D N 1.849 122.236 120.400 -0.022 0.000 2.703 345 D HA -0.097 4.549 4.640 0.011 0.000 0.225 345 D C 1.224 177.513 176.300 -0.018 0.000 1.119 345 D CA 0.460 54.454 54.000 -0.009 0.000 0.845 345 D CB 0.636 41.447 40.800 0.018 0.000 1.182 345 D HN 0.335 nan 8.370 nan 0.000 0.493 346 E N 2.599 122.786 120.200 -0.023 0.000 2.047 346 E HA -0.173 4.183 4.350 0.011 0.000 0.191 346 E C 1.963 178.503 176.600 -0.100 0.000 0.987 346 E CA 0.800 57.169 56.400 -0.051 0.000 0.799 346 E CB 0.019 29.691 29.700 -0.047 0.000 0.752 346 E HN 0.694 nan 8.360 nan 0.000 0.449 347 I N 1.084 121.566 120.570 -0.147 0.000 2.163 347 I HA -0.305 3.871 4.170 0.011 0.000 0.243 347 I C 2.443 178.395 176.117 -0.276 0.000 1.085 347 I CA 0.979 62.077 61.300 -0.337 0.000 1.347 347 I CB -0.161 37.406 38.000 -0.720 0.000 1.044 347 I HN 0.209 nan 8.210 nan 0.000 0.408 348 L N 0.081 121.219 121.223 -0.142 0.000 2.141 348 L HA -0.196 4.150 4.340 0.011 0.000 0.209 348 L C 2.717 179.533 176.870 -0.090 0.000 1.094 348 L CA 1.139 55.917 54.840 -0.104 0.000 0.763 348 L CB -0.551 41.484 42.059 -0.041 0.000 0.908 348 L HN 0.245 nan 8.230 nan 0.000 0.437 349 R N 0.260 120.715 120.500 -0.074 0.000 2.120 349 R HA -0.144 4.202 4.340 0.011 0.000 0.234 349 R C 1.986 178.246 176.300 -0.065 0.000 1.123 349 R CA 1.417 57.483 56.100 -0.056 0.000 0.975 349 R CB 0.017 30.290 30.300 -0.045 0.000 0.866 349 R HN 0.417 nan 8.270 nan 0.000 0.446 350 N N 0.937 119.581 118.700 -0.093 0.000 2.173 350 N HA -0.106 4.640 4.740 0.011 0.000 0.184 350 N C 1.719 177.174 175.510 -0.092 0.000 1.025 350 N CA 1.546 54.540 53.050 -0.093 0.000 0.852 350 N CB -0.131 38.287 38.487 -0.116 0.000 0.998 350 N HN 0.461 nan 8.380 nan 0.000 0.427 351 I N -1.692 118.809 120.570 -0.116 0.000 3.810 351 I HA 0.296 4.473 4.170 0.011 0.000 0.322 351 I C -0.437 175.640 176.117 -0.067 0.000 1.288 351 I CA 0.171 61.413 61.300 -0.096 0.000 1.143 351 I CB -0.093 37.847 38.000 -0.099 0.000 1.012 351 I HN -0.147 nan 8.210 nan 0.000 0.423 352 L N 0.383 121.573 121.223 -0.054 0.000 2.424 352 L HA 0.585 4.931 4.340 0.011 0.000 0.258 352 L C -0.261 176.607 176.870 -0.003 0.000 0.995 352 L CA -0.961 53.870 54.840 -0.014 0.000 0.821 352 L CB 2.514 44.563 42.059 -0.017 0.000 1.383 352 L HN -0.162 nan 8.230 nan 0.000 0.410 353 V N 0.000 119.927 119.914 0.022 0.000 2.409 353 V HA 0.000 4.126 4.120 0.011 0.000 0.244 353 V CA 0.000 62.310 62.300 0.017 0.000 1.235 353 V CB 0.000 31.832 31.823 0.016 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556