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 3nbz_1_B DATA FIRST_RESID 3 DATA SEQUENCE PLQLPPLERL TLSQDLNSTA APHPRLSQYK SKYSSLEQSE RRRRLLELQK DATA SEQUENCE SKRLDYVNHA RRLAEDDWTG MXXXXXXXXX XXXXXXXXXK KLPKHYANQL DATA SEQUENCE MLSEWLIDVP SDLGQEWIVV VCPVGKRALI VASRGSTSAY TKSGYCVNRF DATA SEQUENCE SSLLPGGNRR NSTAKDYTIL DCIYNEVNQT YYVLDVMCWR GHPFYDCQTD DATA SEQUENCE FRFYWMHSKL PEEEGLGEKT KLNPFKFVGL KNFPCTPESL CDVLSMDFPF DATA SEQUENCE EVDGLLFYHK QTHYSPGSTP LVGWLRPYMV SDVLGVAVPA GPLTTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSSHSPD DATA SEQUENCE HPGCLMEN 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.005 0.000 1.155 3 P CA 0.000 63.103 63.100 0.004 0.000 0.800 3 P CB 0.000 31.702 31.700 0.004 0.000 0.726 4 L N 0.037 121.264 121.223 0.006 0.000 2.049 4 L HA 0.070 4.411 4.340 0.000 0.000 0.203 4 L C 0.643 177.518 176.870 0.008 0.000 1.074 4 L CA 0.763 55.607 54.840 0.007 0.000 0.749 4 L CB -0.883 41.180 42.059 0.007 0.000 0.907 4 L HN 0.475 nan 8.230 nan 0.000 0.439 5 Q N -0.265 119.540 119.800 0.009 0.000 2.451 5 Q HA -0.156 4.184 4.340 0.000 0.000 0.292 5 Q C -1.069 174.938 176.000 0.012 0.000 1.390 5 Q CA -0.084 55.725 55.803 0.010 0.000 0.753 5 Q CB -1.784 26.959 28.738 0.009 0.000 1.128 5 Q HN 0.132 nan 8.270 nan 0.000 0.402 6 L N 1.275 122.505 121.223 0.013 0.000 2.289 6 L HA 0.498 4.838 4.340 0.000 0.000 0.285 6 L C -1.559 175.321 176.870 0.017 0.000 1.049 6 L CA -1.592 53.256 54.840 0.013 0.000 0.804 6 L CB 0.478 42.544 42.059 0.012 0.000 1.195 6 L HN 0.024 nan 8.230 nan 0.000 0.428 7 P HA 0.120 nan 4.420 nan 0.000 0.265 7 P C -2.395 174.921 177.300 0.027 0.000 1.187 7 P CA -0.749 62.364 63.100 0.022 0.000 0.766 7 P CB -0.252 31.459 31.700 0.020 0.000 0.820 8 P HA 0.101 nan 4.420 nan 0.000 0.230 8 P C 0.510 177.837 177.300 0.045 0.000 1.791 8 P CA -0.067 63.059 63.100 0.044 0.000 1.020 8 P CB -0.008 31.731 31.700 0.065 0.000 1.977 9 L N 1.548 122.791 121.223 0.033 0.000 2.362 9 L HA -0.173 4.167 4.340 0.000 0.000 0.219 9 L C 1.627 178.518 176.870 0.034 0.000 1.134 9 L CA 1.473 56.332 54.840 0.032 0.000 0.807 9 L CB -0.179 41.895 42.059 0.025 0.000 0.927 9 L HN 0.045 nan 8.230 nan 0.000 0.447 10 E N -0.247 119.971 120.200 0.031 0.000 2.338 10 E HA -0.180 4.170 4.350 0.000 0.000 0.197 10 E C 1.757 178.377 176.600 0.033 0.000 1.007 10 E CA 0.832 57.246 56.400 0.023 0.000 0.849 10 E CB -0.130 29.573 29.700 0.005 0.000 0.774 10 E HN 0.497 nan 8.360 nan 0.000 0.506 11 R N 0.268 120.807 120.500 0.065 0.000 2.300 11 R HA 0.151 4.492 4.340 0.000 0.000 0.199 11 R C 0.078 176.435 176.300 0.094 0.000 0.920 11 R CA -0.331 55.838 56.100 0.115 0.000 1.046 11 R CB -0.058 30.371 30.300 0.215 0.000 0.984 11 R HN 0.078 nan 8.270 nan 0.000 0.493 12 L N 2.137 123.398 121.223 0.063 0.000 2.654 12 L HA 0.032 4.372 4.340 0.000 0.000 0.271 12 L C -0.749 176.149 176.870 0.048 0.000 1.169 12 L CA 1.369 56.238 54.840 0.049 0.000 0.947 12 L CB 0.234 42.315 42.059 0.037 0.000 1.232 12 L HN 0.011 nan 8.230 nan 0.000 0.486 13 T N 5.521 120.103 114.554 0.048 0.000 2.889 13 T HA 0.428 4.778 4.350 0.000 0.000 0.315 13 T C 0.747 175.468 174.700 0.034 0.000 1.291 13 T CA -0.541 61.586 62.100 0.044 0.000 1.028 13 T CB 1.464 70.366 68.868 0.056 0.000 1.235 13 T HN 0.465 nan 8.240 nan 0.000 0.491 14 L N 0.502 121.742 121.223 0.028 0.000 2.577 14 L HA 0.207 4.547 4.340 0.000 0.000 0.225 14 L C 1.778 178.659 176.870 0.019 0.000 1.053 14 L CA -0.036 54.816 54.840 0.021 0.000 0.866 14 L CB -0.001 42.068 42.059 0.016 0.000 1.132 14 L HN 0.682 nan 8.230 nan 0.000 0.486 15 S N -0.681 115.032 115.700 0.022 0.000 2.232 15 S HA 0.119 4.589 4.470 0.000 0.000 0.240 15 S C 0.693 175.308 174.600 0.024 0.000 1.224 15 S CA -0.235 57.977 58.200 0.019 0.000 1.019 15 S CB 0.741 63.952 63.200 0.017 0.000 1.039 15 S HN 0.247 nan 8.310 nan 0.000 0.439 16 Q N -0.645 119.170 119.800 0.025 0.000 1.752 16 Q HA 0.093 4.434 4.340 0.000 0.000 0.169 16 Q C -1.461 174.557 176.000 0.030 0.000 0.747 16 Q CA -0.211 55.610 55.803 0.030 0.000 0.814 16 Q CB 0.332 29.083 28.738 0.022 0.000 1.218 16 Q HN 0.631 nan 8.270 nan 0.000 0.384 17 D N 2.283 122.698 120.400 0.026 0.000 2.520 17 D HA 0.031 4.672 4.640 0.000 0.000 0.243 17 D C 0.057 176.379 176.300 0.037 0.000 1.160 17 D CA 0.722 54.736 54.000 0.024 0.000 0.877 17 D CB 0.568 41.376 40.800 0.014 0.000 1.150 17 D HN 0.351 nan 8.370 nan 0.000 0.494 18 L N 2.751 123.998 121.223 0.039 0.000 2.380 18 L HA 0.065 4.405 4.340 0.000 0.000 0.273 18 L C 0.636 177.548 176.870 0.071 0.000 1.138 18 L CA -0.435 54.436 54.840 0.052 0.000 0.832 18 L CB 0.044 42.130 42.059 0.045 0.000 1.124 18 L HN 0.458 nan 8.230 nan 0.000 0.454 19 N N 0.630 119.390 118.700 0.100 0.000 2.727 19 N HA -0.206 4.534 4.740 0.000 0.000 0.249 19 N C -0.103 175.526 175.510 0.199 0.000 1.048 19 N CA 0.636 53.794 53.050 0.179 0.000 0.714 19 N CB -1.067 37.530 38.487 0.184 0.000 0.959 19 N HN 0.569 nan 8.380 nan 0.000 0.544 20 S N -0.079 115.701 115.700 0.132 0.000 2.575 20 S HA 0.081 4.552 4.470 0.000 0.000 0.295 20 S C 1.665 176.314 174.600 0.081 0.000 1.267 20 S CA 0.356 58.594 58.200 0.062 0.000 1.074 20 S CB 0.397 63.629 63.200 0.053 0.000 0.829 20 S HN 0.430 nan 8.310 nan 0.000 0.497 21 T N 2.797 117.242 114.554 -0.182 0.000 3.163 21 T HA 0.109 4.459 4.350 0.000 0.000 0.260 21 T C 1.560 176.203 174.700 -0.095 0.000 1.156 21 T CA 0.523 62.392 62.100 -0.385 0.000 1.072 21 T CB -0.208 68.159 68.868 -0.835 0.000 0.937 21 T HN 0.633 nan 8.240 nan 0.000 0.528 22 A N 0.767 123.572 122.820 -0.025 0.000 2.168 22 A HA 0.648 4.968 4.320 0.000 0.000 0.215 22 A C 1.376 179.016 177.584 0.092 0.000 1.152 22 A CA 0.526 52.569 52.037 0.011 0.000 0.716 22 A CB -0.478 18.523 19.000 0.002 0.000 0.794 22 A HN 0.799 nan 8.150 nan 0.000 0.465 23 A N -0.783 122.145 122.820 0.180 0.000 2.387 23 A HA 0.737 5.057 4.320 0.000 0.000 0.303 23 A C -2.897 174.925 177.584 0.396 0.000 1.145 23 A CA -2.020 50.150 52.037 0.221 0.000 0.801 23 A CB 0.481 19.578 19.000 0.163 0.000 1.342 23 A HN 0.068 nan 8.150 nan 0.000 0.440 24 P HA 0.032 nan 4.420 nan 0.000 0.271 24 P C -0.329 176.918 177.300 -0.089 0.000 1.238 24 P CA 0.058 63.267 63.100 0.183 0.000 0.794 24 P CB 0.161 31.907 31.700 0.076 0.000 0.959 25 H N 1.891 120.480 119.070 -0.802 0.000 3.038 25 H HA -0.027 4.530 4.556 0.000 0.000 0.338 25 H C -1.437 173.610 175.328 -0.468 0.000 1.041 25 H CA -1.109 54.224 56.048 -1.192 0.000 1.394 25 H CB -0.081 29.081 29.762 -0.999 0.000 1.357 25 H HN 0.202 nan 8.280 nan 0.000 0.600 26 P HA -0.044 nan 4.420 nan 0.000 0.250 26 P C 1.120 178.404 177.300 -0.026 0.000 1.239 26 P CA 0.911 64.028 63.100 0.028 0.000 0.756 26 P CB -0.015 31.720 31.700 0.058 0.000 1.013 27 R N -0.609 119.835 120.500 -0.092 0.000 2.221 27 R HA 0.171 4.512 4.340 0.000 0.000 0.195 27 R C 1.837 178.113 176.300 -0.040 0.000 0.956 27 R CA 0.122 56.187 56.100 -0.058 0.000 1.064 27 R CB -0.326 29.872 30.300 -0.171 0.000 1.049 27 R HN 0.130 nan 8.270 nan 0.000 0.534 28 L N 0.447 121.621 121.223 -0.082 0.000 2.191 28 L HA -0.094 4.246 4.340 0.000 0.000 0.212 28 L C 2.322 179.177 176.870 -0.025 0.000 1.103 28 L CA 1.385 56.194 54.840 -0.052 0.000 0.769 28 L CB -0.213 41.820 42.059 -0.044 0.000 0.908 28 L HN 0.233 nan 8.230 nan 0.000 0.438 29 S N -2.002 113.687 115.700 -0.018 0.000 2.510 29 S HA 0.103 4.574 4.470 0.000 0.000 0.230 29 S C 0.614 175.208 174.600 -0.011 0.000 1.066 29 S CA 0.102 58.294 58.200 -0.013 0.000 0.941 29 S CB 0.408 63.600 63.200 -0.013 0.000 0.829 29 S HN 0.222 nan 8.310 nan 0.000 0.530 30 Q N 0.208 120.003 119.800 -0.008 0.000 2.309 30 Q HA 0.259 4.599 4.340 0.000 0.000 0.254 30 Q C -1.002 175.019 176.000 0.035 0.000 0.938 30 Q CA -0.427 55.378 55.803 0.003 0.000 0.789 30 Q CB 1.225 29.938 28.738 -0.042 0.000 1.313 30 Q HN 0.442 nan 8.270 nan 0.000 0.438 31 Y N 4.143 124.404 120.300 -0.066 0.000 2.181 31 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 31 Y C 1.936 177.807 175.900 -0.049 0.000 1.146 31 Y CA 2.591 60.651 58.100 -0.067 0.000 1.164 31 Y CB 0.453 38.874 38.460 -0.065 0.000 0.982 31 Y HN 0.526 nan 8.280 nan 0.000 0.515 32 K N -0.222 120.178 120.400 -0.001 0.000 2.486 32 K HA 0.221 4.541 4.320 0.000 0.000 0.194 32 K C 0.607 177.157 176.600 -0.084 0.000 1.033 32 K CA 0.695 56.941 56.287 -0.069 0.000 1.004 32 K CB 0.194 32.691 32.500 -0.004 0.000 0.798 32 K HN 0.186 nan 8.250 nan 0.000 0.495 33 S N -1.025 114.626 115.700 -0.082 0.000 3.872 33 S HA -0.124 4.346 4.470 0.000 0.000 0.637 33 S C -1.019 173.485 174.600 -0.161 0.000 1.919 33 S CA 0.381 58.522 58.200 -0.099 0.000 2.119 33 S CB -0.617 62.528 63.200 -0.091 0.000 0.330 33 S HN 0.509 nan 8.310 nan 0.000 1.761 34 K N -0.699 119.588 120.400 -0.187 0.000 2.307 34 K HA 0.482 4.803 4.320 0.000 0.000 0.239 34 K C 0.334 176.763 176.600 -0.285 0.000 1.083 34 K CA -0.618 55.439 56.287 -0.383 0.000 0.913 34 K CB 0.049 32.383 32.500 -0.277 0.000 1.322 34 K HN 0.567 nan 8.250 nan 0.000 0.514 35 Y N 0.528 120.836 120.300 0.014 0.000 2.314 35 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 35 Y C 1.541 177.449 175.900 0.013 0.000 1.129 35 Y CA 0.678 58.785 58.100 0.011 0.000 1.201 35 Y CB 0.032 38.498 38.460 0.010 0.000 0.999 35 Y HN 0.279 nan 8.280 nan 0.000 0.541 36 S N -0.530 115.246 115.700 0.127 0.000 2.506 36 S HA 0.317 4.787 4.470 0.000 0.000 0.245 36 S C 0.061 174.696 174.600 0.058 0.000 1.088 36 S CA -0.270 57.983 58.200 0.087 0.000 1.099 36 S CB 0.016 63.265 63.200 0.081 0.000 0.805 36 S HN 0.044 nan 8.310 nan 0.000 0.461 37 S N 0.959 116.683 115.700 0.041 0.000 2.570 37 S HA 0.708 5.178 4.470 0.000 0.000 0.286 37 S C -0.768 173.843 174.600 0.019 0.000 1.099 37 S CA -0.605 57.616 58.200 0.034 0.000 0.913 37 S CB 1.786 64.998 63.200 0.020 0.000 1.085 37 S HN 0.342 nan 8.310 nan 0.000 0.480 38 L N 0.762 121.998 121.223 0.022 0.000 2.183 38 L HA 0.611 4.951 4.340 0.000 0.000 0.253 38 L C 0.311 177.169 176.870 -0.021 0.000 1.048 38 L CA -0.445 54.398 54.840 0.005 0.000 0.890 38 L CB 2.028 44.099 42.059 0.021 0.000 1.476 38 L HN 0.826 nan 8.230 nan 0.000 0.455 39 E N -0.849 119.330 120.200 -0.034 0.000 2.673 39 E HA 0.084 4.434 4.350 0.000 0.000 0.215 39 E C -0.569 176.011 176.600 -0.034 0.000 0.935 39 E CA -0.027 56.336 56.400 -0.062 0.000 1.341 39 E CB 1.004 30.623 29.700 -0.134 0.000 1.277 39 E HN 0.324 nan 8.360 nan 0.000 0.667 40 Q N 0.831 120.622 119.800 -0.015 0.000 2.571 40 Q HA 0.321 4.661 4.340 0.000 0.000 0.243 40 Q C -0.056 175.951 176.000 0.013 0.000 1.055 40 Q CA -0.074 55.728 55.803 -0.003 0.000 0.815 40 Q CB 1.620 30.356 28.738 -0.002 0.000 1.151 40 Q HN 0.069 nan 8.270 nan 0.000 0.519 41 S N 1.222 116.933 115.700 0.019 0.000 2.425 41 S HA -0.099 4.371 4.470 0.000 0.000 0.225 41 S C 1.503 176.133 174.600 0.049 0.000 1.024 41 S CA 0.259 58.482 58.200 0.039 0.000 0.951 41 S CB 0.282 63.509 63.200 0.045 0.000 0.796 41 S HN 0.617 nan 8.310 nan 0.000 0.498 42 E N 2.358 122.583 120.200 0.042 0.000 2.108 42 E HA -0.330 4.020 4.350 0.000 0.000 0.203 42 E C 2.090 178.716 176.600 0.043 0.000 1.022 42 E CA 1.680 58.112 56.400 0.054 0.000 0.823 42 E CB -0.128 29.596 29.700 0.040 0.000 0.744 42 E HN 0.634 nan 8.360 nan 0.000 0.456 43 R N 0.314 120.831 120.500 0.028 0.000 2.147 43 R HA -0.148 4.192 4.340 0.000 0.000 0.225 43 R C 2.555 178.863 176.300 0.013 0.000 1.120 43 R CA 1.701 57.812 56.100 0.018 0.000 0.891 43 R CB -0.890 29.419 30.300 0.014 0.000 0.822 43 R HN 0.053 nan 8.270 nan 0.000 0.433 44 R N 0.553 121.062 120.500 0.014 0.000 2.139 44 R HA -0.086 4.254 4.340 0.000 0.000 0.243 44 R C 2.599 178.898 176.300 -0.002 0.000 1.145 44 R CA 1.796 57.901 56.100 0.007 0.000 0.976 44 R CB -0.493 29.815 30.300 0.014 0.000 0.866 44 R HN 0.365 nan 8.270 nan 0.000 0.449 45 R N 0.422 120.929 120.500 0.011 0.000 2.112 45 R HA -0.195 4.145 4.340 0.000 0.000 0.242 45 R C 2.423 178.682 176.300 -0.067 0.000 1.137 45 R CA 1.727 57.819 56.100 -0.013 0.000 0.944 45 R CB -0.430 29.897 30.300 0.046 0.000 0.857 45 R HN 0.264 nan 8.270 nan 0.000 0.435 46 R N 0.693 121.169 120.500 -0.040 0.000 2.073 46 R HA -0.141 4.200 4.340 0.000 0.000 0.234 46 R C 2.310 178.581 176.300 -0.049 0.000 1.134 46 R CA 1.290 57.361 56.100 -0.048 0.000 0.952 46 R CB -0.274 30.017 30.300 -0.014 0.000 0.850 46 R HN 0.115 nan 8.270 nan 0.000 0.433 47 L N 1.145 122.348 121.223 -0.033 0.000 2.093 47 L HA -0.078 4.262 4.340 0.000 0.000 0.208 47 L C 2.127 178.971 176.870 -0.044 0.000 1.085 47 L CA 1.390 56.212 54.840 -0.031 0.000 0.755 47 L CB -0.377 41.670 42.059 -0.019 0.000 0.904 47 L HN 0.236 nan 8.230 nan 0.000 0.435 48 L N -0.210 120.985 121.223 -0.047 0.000 2.043 48 L HA -0.259 4.081 4.340 0.000 0.000 0.212 48 L C 2.471 179.290 176.870 -0.084 0.000 1.075 48 L CA 2.102 56.910 54.840 -0.054 0.000 0.752 48 L CB -0.588 41.443 42.059 -0.047 0.000 0.891 48 L HN 0.516 nan 8.230 nan 0.000 0.432 49 E N -0.586 119.547 120.200 -0.111 0.000 2.442 49 E HA -0.136 4.215 4.350 0.000 0.000 0.195 49 E C 1.731 178.262 176.600 -0.115 0.000 1.030 49 E CA 0.145 56.458 56.400 -0.144 0.000 0.869 49 E CB -0.033 29.568 29.700 -0.165 0.000 0.857 49 E HN 0.292 nan 8.360 nan 0.000 0.505 50 L N 0.964 122.139 121.223 -0.080 0.000 2.627 50 L HA 0.132 4.472 4.340 0.000 0.000 0.232 50 L C 1.437 178.276 176.870 -0.051 0.000 1.150 50 L CA 0.885 55.691 54.840 -0.056 0.000 0.917 50 L CB 0.236 42.273 42.059 -0.038 0.000 1.104 50 L HN 0.027 nan 8.230 nan 0.000 0.445 51 Q N -0.612 119.149 119.800 -0.065 0.000 2.245 51 Q HA 0.179 4.519 4.340 0.000 0.000 0.250 51 Q C 0.330 176.297 176.000 -0.056 0.000 0.830 51 Q CA 0.270 56.044 55.803 -0.049 0.000 0.950 51 Q CB 0.447 29.161 28.738 -0.040 0.000 1.124 51 Q HN 0.271 nan 8.270 nan 0.000 0.502 52 K N 1.340 121.672 120.400 -0.114 0.000 2.163 52 K HA 0.100 4.420 4.320 0.000 0.000 0.267 52 K C -0.721 175.846 176.600 -0.054 0.000 1.098 52 K CA 0.481 56.672 56.287 -0.159 0.000 1.062 52 K CB -0.185 31.998 32.500 -0.528 0.000 1.033 52 K HN 0.112 nan 8.250 nan 0.000 0.396 53 S N 2.295 118.003 115.700 0.013 0.000 2.317 53 S HA 0.096 4.566 4.470 0.000 0.000 0.144 53 S C -0.360 174.277 174.600 0.061 0.000 1.660 53 S CA -1.127 57.095 58.200 0.037 0.000 1.273 53 S CB 0.456 63.662 63.200 0.011 0.000 1.330 53 S HN 0.573 nan 8.310 nan 0.000 0.395 54 K N 2.456 122.926 120.400 0.117 0.000 2.447 54 K HA -0.209 4.111 4.320 0.000 0.000 0.240 54 K C 0.224 176.855 176.600 0.052 0.000 1.205 54 K CA 0.549 56.913 56.287 0.127 0.000 1.202 54 K CB 0.095 32.679 32.500 0.140 0.000 0.801 54 K HN 0.558 nan 8.250 nan 0.000 0.531 55 R N 4.154 124.668 120.500 0.022 0.000 2.507 55 R HA 0.204 4.544 4.340 0.000 0.000 0.298 55 R C -0.133 176.122 176.300 -0.074 0.000 0.999 55 R CA -0.052 56.035 56.100 -0.021 0.000 1.082 55 R CB 0.123 30.408 30.300 -0.025 0.000 1.246 55 R HN 0.422 nan 8.270 nan 0.000 0.553 56 L N 0.848 122.010 121.223 -0.101 0.000 2.410 56 L HA 0.301 4.641 4.340 0.000 0.000 0.270 56 L C -0.491 176.218 176.870 -0.268 0.000 0.983 56 L CA -0.895 53.774 54.840 -0.285 0.000 0.822 56 L CB 2.783 44.488 42.059 -0.590 0.000 1.285 56 L HN -0.175 nan 8.230 nan 0.000 0.409 57 D N 1.877 122.129 120.400 -0.246 0.000 2.517 57 D HA 0.070 4.710 4.640 0.000 0.000 0.220 57 D C 0.496 176.724 176.300 -0.120 0.000 1.158 57 D CA 0.067 53.996 54.000 -0.117 0.000 0.992 57 D CB 0.376 41.135 40.800 -0.069 0.000 1.058 57 D HN 0.294 nan 8.370 nan 0.000 0.516 58 Y N 1.339 121.648 120.300 0.014 0.000 2.457 58 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 58 Y C 2.278 178.257 175.900 0.133 0.000 1.125 58 Y CA 0.245 58.359 58.100 0.024 0.000 1.254 58 Y CB 0.019 38.505 38.460 0.042 0.000 1.012 58 Y HN 0.222 nan 8.280 nan 0.000 0.555 59 V N 0.377 120.441 119.914 0.249 0.000 2.261 59 V HA -0.323 3.797 4.120 0.000 0.000 0.246 59 V C 2.205 178.393 176.094 0.156 0.000 1.047 59 V CA 2.275 64.699 62.300 0.208 0.000 1.015 59 V CB -0.629 31.282 31.823 0.148 0.000 0.642 59 V HN 0.412 nan 8.190 nan 0.000 0.446 60 N N -0.692 118.064 118.700 0.094 0.000 2.223 60 N HA -0.219 4.521 4.740 0.000 0.000 0.185 60 N C 1.918 177.449 175.510 0.035 0.000 1.016 60 N CA 1.713 54.785 53.050 0.037 0.000 0.863 60 N CB -0.318 38.174 38.487 0.008 0.000 0.983 60 N HN 0.683 nan 8.380 nan 0.000 0.429 61 H N -0.821 118.242 119.070 -0.012 0.000 2.403 61 H HA 0.060 4.616 4.556 0.000 0.000 0.298 61 H C 1.692 177.043 175.328 0.040 0.000 1.059 61 H CA 1.184 57.226 56.048 -0.010 0.000 1.363 61 H CB 0.083 29.821 29.762 -0.041 0.000 1.410 61 H HN 0.326 nan 8.280 nan 0.000 0.528 62 A N 1.716 124.581 122.820 0.076 0.000 1.908 62 A HA -0.198 4.122 4.320 0.000 0.000 0.218 62 A C 2.511 179.970 177.584 -0.209 0.000 1.181 62 A CA 1.567 53.661 52.037 0.095 0.000 0.627 62 A CB -0.718 18.525 19.000 0.405 0.000 0.818 62 A HN 0.452 nan 8.150 nan 0.000 0.445 63 R N -0.491 119.863 120.500 -0.243 0.000 2.096 63 R HA -0.109 4.231 4.340 0.000 0.000 0.235 63 R C 2.345 178.333 176.300 -0.520 0.000 1.127 63 R CA 1.365 57.161 56.100 -0.506 0.000 0.968 63 R CB -0.233 29.914 30.300 -0.254 0.000 0.861 63 R HN 0.534 nan 8.270 nan 0.000 0.440 64 R N 0.243 120.446 120.500 -0.495 0.000 2.066 64 R HA -0.086 4.255 4.340 0.000 0.000 0.232 64 R C 2.432 178.140 176.300 -0.987 0.000 1.131 64 R CA 1.412 57.014 56.100 -0.831 0.000 0.955 64 R CB -0.399 29.422 30.300 -0.799 0.000 0.851 64 R HN 0.270 nan 8.270 nan 0.000 0.432 65 L N 0.156 121.063 121.223 -0.527 0.000 2.042 65 L HA -0.176 4.164 4.340 0.000 0.000 0.210 65 L C 2.631 179.493 176.870 -0.013 0.000 1.076 65 L CA 1.359 56.155 54.840 -0.073 0.000 0.749 65 L CB -0.526 41.565 42.059 0.054 0.000 0.893 65 L HN 0.261 nan 8.230 nan 0.000 0.432 66 A N -0.506 122.157 122.820 -0.262 0.000 1.930 66 A HA -0.116 4.205 4.320 0.000 0.000 0.215 66 A C 1.902 179.345 177.584 -0.234 0.000 1.176 66 A CA 1.026 52.899 52.037 -0.272 0.000 0.632 66 A CB -0.175 18.442 19.000 -0.637 0.000 0.819 66 A HN 0.433 nan 8.150 nan 0.000 0.445 67 E N -0.483 119.518 120.200 -0.330 0.000 2.465 67 E HA 0.058 4.408 4.350 0.000 0.000 0.195 67 E C -0.488 175.967 176.600 -0.241 0.000 1.028 67 E CA 0.057 56.299 56.400 -0.262 0.000 0.899 67 E CB 0.151 29.674 29.700 -0.296 0.000 1.032 67 E HN 0.445 nan 8.360 nan 0.000 0.468 68 D N 2.290 122.561 120.400 -0.215 0.000 2.704 68 D HA -0.204 4.436 4.640 0.000 0.000 0.232 68 D C -1.235 174.799 176.300 -0.444 0.000 1.183 68 D CA 0.859 54.785 54.000 -0.123 0.000 0.647 68 D CB -0.838 40.097 40.800 0.225 0.000 1.013 68 D HN 0.134 nan 8.370 nan 0.000 0.415 69 D N 0.135 119.947 120.400 -0.979 0.000 2.492 69 D HA 0.414 5.054 4.640 0.000 0.000 0.248 69 D C -0.764 174.936 176.300 -0.998 0.000 1.101 69 D CA -0.579 52.982 54.000 -0.732 0.000 0.840 69 D CB 0.409 40.954 40.800 -0.425 0.000 1.209 69 D HN 0.272 nan 8.370 nan 0.000 0.524 70 W N 3.038 124.292 121.300 -0.078 0.000 1.683 70 W HA 0.176 4.836 4.660 0.000 0.000 0.295 70 W C 1.334 177.809 176.519 -0.074 0.000 0.865 70 W CA -0.566 56.715 57.345 -0.108 0.000 2.079 70 W CB 0.516 29.875 29.460 -0.169 0.000 2.263 70 W HN 0.321 nan 8.180 nan 0.000 0.427 71 T N -3.313 111.272 114.554 0.052 0.000 2.978 71 T HA 0.183 4.533 4.350 0.000 0.000 0.262 71 T C 1.763 176.481 174.700 0.029 0.000 1.063 71 T CA 0.809 62.929 62.100 0.034 0.000 1.140 71 T CB -0.216 68.647 68.868 -0.008 0.000 0.886 71 T HN 0.660 nan 8.240 nan 0.000 0.470 72 G N 1.878 110.692 108.800 0.023 0.000 2.323 72 G HA2 -0.252 3.709 3.960 0.000 0.000 0.292 72 G HA3 -0.252 3.709 3.960 0.000 0.000 0.292 72 G C -0.223 174.675 174.900 -0.003 0.000 1.040 72 G CA 0.714 45.821 45.100 0.013 0.000 0.942 72 G HN 0.760 nan 8.290 nan 0.000 0.506 93 K N 0.617 120.965 120.400 -0.087 0.000 2.433 93 K HA 0.530 4.850 4.320 0.000 0.000 0.252 93 K C -0.894 175.614 176.600 -0.154 0.000 1.015 93 K CA -0.951 55.260 56.287 -0.126 0.000 0.860 93 K CB 1.808 34.244 32.500 -0.105 0.000 1.359 93 K HN -0.135 nan 8.250 nan 0.000 0.452 94 L N 1.604 122.689 121.223 -0.231 0.000 2.289 94 L HA 0.395 4.735 4.340 0.000 0.000 0.285 94 L C -2.154 174.596 176.870 -0.199 0.000 1.049 94 L CA -2.284 52.373 54.840 -0.305 0.000 0.804 94 L CB 0.954 42.595 42.059 -0.697 0.000 1.195 94 L HN 0.501 nan 8.230 nan 0.000 0.428 95 P HA -0.052 nan 4.420 nan 0.000 0.263 95 P C 0.015 177.213 177.300 -0.170 0.000 1.175 95 P CA 0.002 63.043 63.100 -0.097 0.000 0.761 95 P CB 0.515 32.202 31.700 -0.021 0.000 0.794 96 K N 2.148 122.317 120.400 -0.384 0.000 2.417 96 K HA 0.073 4.393 4.320 0.000 0.000 0.196 96 K C 0.354 175.800 176.600 -1.924 0.000 1.023 96 K CA 0.468 56.281 56.287 -0.791 0.000 1.122 96 K CB 0.072 32.169 32.500 -0.671 0.000 0.850 96 K HN 0.599 nan 8.250 nan 0.000 0.521 97 H N -2.270 116.147 119.070 -1.088 0.000 4.158 97 H HA 0.104 4.660 4.556 0.000 0.000 0.401 97 H C 0.329 175.159 175.328 -0.829 0.000 1.523 97 H CA -0.441 54.779 56.048 -1.381 0.000 1.010 97 H CB 0.053 29.284 29.762 -0.885 0.000 1.283 97 H HN -0.136 nan 8.280 nan 0.000 0.771 98 Y N 0.073 120.237 120.300 -0.225 0.000 2.511 98 Y HA 0.362 4.912 4.550 0.000 0.000 0.279 98 Y C 1.224 177.038 175.900 -0.143 0.000 1.157 98 Y CA 0.326 58.239 58.100 -0.312 0.000 1.300 98 Y CB 0.630 38.569 38.460 -0.868 0.000 1.052 98 Y HN 0.328 nan 8.280 nan 0.000 0.529 99 A N 0.399 123.237 122.820 0.029 0.000 2.304 99 A HA 0.374 4.694 4.320 0.000 0.000 0.301 99 A C 0.353 177.977 177.584 0.067 0.000 1.132 99 A CA -0.362 51.717 52.037 0.069 0.000 0.819 99 A CB -0.151 18.879 19.000 0.050 0.000 1.094 99 A HN 0.650 nan 8.150 nan 0.000 0.492 100 N N 0.067 118.824 118.700 0.096 0.000 2.780 100 N HA -0.147 4.594 4.740 0.000 0.000 0.248 100 N C 0.406 176.002 175.510 0.144 0.000 1.102 100 N CA 0.754 53.861 53.050 0.094 0.000 0.697 100 N CB -0.413 38.104 38.487 0.050 0.000 1.028 100 N HN 0.679 nan 8.380 nan 0.000 0.554 101 Q N -0.456 119.469 119.800 0.208 0.000 2.391 101 Q HA 0.218 4.558 4.340 0.000 0.000 0.211 101 Q C 0.434 176.671 176.000 0.394 0.000 0.908 101 Q CA 0.596 56.590 55.803 0.318 0.000 0.920 101 Q CB 0.496 29.438 28.738 0.339 0.000 1.056 101 Q HN 0.479 nan 8.270 nan 0.000 0.523 102 L N 0.465 121.874 121.223 0.310 0.000 2.439 102 L HA 0.288 4.628 4.340 0.000 0.000 0.261 102 L C 0.391 177.381 176.870 0.199 0.000 1.153 102 L CA -0.004 55.042 54.840 0.343 0.000 0.808 102 L CB 0.458 42.675 42.059 0.264 0.000 1.126 102 L HN 0.016 nan 8.230 nan 0.000 0.460 103 M N 3.694 123.352 119.600 0.096 0.000 2.069 103 M HA 0.429 4.909 4.480 0.000 0.000 0.349 103 M C -1.377 174.892 176.300 -0.051 0.000 1.194 103 M CA -0.273 54.921 55.300 -0.176 0.000 1.081 103 M CB 0.223 32.361 32.600 -0.769 0.000 1.500 103 M HN 0.416 nan 8.290 nan 0.000 0.438 104 L N 3.636 124.831 121.223 -0.047 0.000 2.343 104 L HA 0.590 4.930 4.340 0.000 0.000 0.275 104 L C 0.406 177.223 176.870 -0.088 0.000 1.056 104 L CA -0.829 53.971 54.840 -0.066 0.000 0.804 104 L CB 1.724 43.740 42.059 -0.071 0.000 1.203 104 L HN 0.704 nan 8.230 nan 0.000 0.440 105 S N 0.287 115.914 115.700 -0.120 0.000 2.672 105 S HA 0.493 4.963 4.470 0.000 0.000 0.276 105 S C -0.423 174.106 174.600 -0.118 0.000 1.207 105 S CA -0.981 57.164 58.200 -0.092 0.000 1.002 105 S CB 1.625 64.798 63.200 -0.044 0.000 0.998 105 S HN 0.592 nan 8.310 nan 0.000 0.542 106 E N -0.401 119.770 120.200 -0.049 0.000 2.239 106 E HA 0.273 4.623 4.350 0.000 0.000 0.261 106 E C -0.900 175.685 176.600 -0.025 0.000 1.016 106 E CA -0.816 55.559 56.400 -0.043 0.000 0.882 106 E CB 0.672 30.397 29.700 0.040 0.000 1.190 106 E HN 0.670 nan 8.360 nan 0.000 0.415 107 W N 1.117 122.413 121.300 -0.007 0.000 2.253 107 W HA 0.012 4.672 4.660 0.000 0.000 0.348 107 W C 0.174 176.637 176.519 -0.093 0.000 1.267 107 W CA -0.201 57.095 57.345 -0.081 0.000 1.298 107 W CB 0.161 29.420 29.460 -0.334 0.000 1.181 107 W HN 0.273 nan 8.180 nan 0.000 0.585 108 L N 5.349 126.658 121.223 0.142 0.000 2.283 108 L HA 0.231 4.571 4.340 0.000 0.000 0.287 108 L C -0.115 176.753 176.870 -0.004 0.000 1.073 108 L CA 0.605 55.427 54.840 -0.029 0.000 0.822 108 L CB -0.193 41.723 42.059 -0.238 0.000 1.186 108 L HN 0.551 nan 8.230 nan 0.000 0.436 109 I N 1.810 122.387 120.570 0.010 0.000 3.534 109 I HA 0.166 4.336 4.170 0.000 0.000 0.251 109 I C 0.161 176.267 176.117 -0.017 0.000 1.136 109 I CA -0.160 61.175 61.300 0.058 0.000 1.475 109 I CB 0.140 38.194 38.000 0.090 0.000 1.526 109 I HN 0.509 nan 8.210 nan 0.000 0.454 110 D N 2.357 122.735 120.400 -0.036 0.000 2.455 110 D HA 0.107 4.747 4.640 0.000 0.000 0.234 110 D C -0.118 176.110 176.300 -0.119 0.000 1.224 110 D CA -0.014 53.954 54.000 -0.054 0.000 0.999 110 D CB 0.480 41.266 40.800 -0.023 0.000 1.072 110 D HN -0.057 nan 8.370 nan 0.000 0.514 111 V N 4.993 124.818 119.914 -0.148 0.000 2.458 111 V HA 0.200 4.320 4.120 0.000 0.000 0.287 111 V C -2.051 173.929 176.094 -0.190 0.000 1.009 111 V CA -1.318 60.839 62.300 -0.239 0.000 1.091 111 V CB 0.411 32.109 31.823 -0.209 0.000 0.960 111 V HN 0.473 nan 8.190 nan 0.000 0.476 112 P HA 0.103 nan 4.420 nan 0.000 0.267 112 P C 0.764 178.045 177.300 -0.033 0.000 1.200 112 P CA 0.465 63.502 63.100 -0.104 0.000 0.772 112 P CB 0.615 32.224 31.700 -0.152 0.000 0.855 113 S N 0.310 116.035 115.700 0.041 0.000 2.453 113 S HA -0.116 4.354 4.470 0.000 0.000 0.231 113 S C 0.876 175.524 174.600 0.079 0.000 1.005 113 S CA 1.008 59.237 58.200 0.047 0.000 0.949 113 S CB -0.572 62.660 63.200 0.053 0.000 0.774 113 S HN 0.563 nan 8.310 nan 0.000 0.510 114 D N 0.532 121.016 120.400 0.139 0.000 2.462 114 D HA 0.181 4.822 4.640 0.000 0.000 0.221 114 D C 1.324 177.774 176.300 0.250 0.000 1.173 114 D CA -0.408 53.701 54.000 0.183 0.000 0.831 114 D CB -0.373 40.555 40.800 0.213 0.000 1.001 114 D HN 0.362 nan 8.370 nan 0.000 0.499 115 L N 1.296 122.618 121.223 0.165 0.000 2.064 115 L HA -0.091 4.249 4.340 0.000 0.000 0.216 115 L C 1.946 178.966 176.870 0.250 0.000 1.077 115 L CA 2.320 57.237 54.840 0.128 0.000 0.766 115 L CB -0.448 41.545 42.059 -0.109 0.000 0.890 115 L HN 0.241 nan 8.230 nan 0.000 0.435 116 G N -2.165 106.740 108.800 0.175 0.000 3.124 116 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 116 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 116 G C 1.134 176.132 174.900 0.163 0.000 1.181 116 G CA 0.479 45.679 45.100 0.167 0.000 0.803 116 G HN 0.573 nan 8.290 nan 0.000 0.529 117 Q N -1.308 118.603 119.800 0.185 0.000 2.330 117 Q HA 0.101 4.441 4.340 0.000 0.000 0.254 117 Q C 1.172 177.240 176.000 0.114 0.000 0.777 117 Q CA -0.066 55.818 55.803 0.135 0.000 0.972 117 Q CB 0.498 29.302 28.738 0.112 0.000 1.236 117 Q HN 0.240 nan 8.270 nan 0.000 0.508 118 E N -0.589 119.706 120.200 0.158 0.000 2.447 118 E HA 0.093 4.443 4.350 0.000 0.000 0.204 118 E C -0.550 175.955 176.600 -0.159 0.000 0.977 118 E CA 0.223 56.593 56.400 -0.051 0.000 0.950 118 E CB 0.514 30.164 29.700 -0.083 0.000 0.975 118 E HN 0.174 nan 8.360 nan 0.000 0.496 119 W N 1.218 122.539 121.300 0.035 0.000 2.576 119 W HA 0.536 5.196 4.660 0.000 0.000 0.360 119 W C 0.500 177.130 176.519 0.186 0.000 1.109 119 W CA -0.612 56.813 57.345 0.134 0.000 1.237 119 W CB 0.765 30.366 29.460 0.236 0.000 1.369 119 W HN -0.242 nan 8.180 nan 0.000 0.609 120 I N -0.270 120.612 120.570 0.519 0.000 3.074 120 I HA 0.817 4.987 4.170 0.000 0.000 0.310 120 I C -1.505 174.868 176.117 0.425 0.000 1.153 120 I CA -1.488 60.058 61.300 0.410 0.000 0.993 120 I CB 1.865 40.067 38.000 0.337 0.000 1.237 120 I HN 0.173 nan 8.210 nan 0.000 0.443 121 V N 3.493 123.571 119.914 0.273 0.000 2.623 121 V HA 0.570 4.690 4.120 0.000 0.000 0.304 121 V C -1.065 175.133 176.094 0.174 0.000 1.054 121 V CA -0.379 61.944 62.300 0.039 0.000 0.882 121 V CB 2.122 33.722 31.823 -0.371 0.000 1.002 121 V HN 0.567 nan 8.190 nan 0.000 0.424 122 V N 7.120 127.116 119.914 0.138 0.000 2.357 122 V HA 0.410 4.530 4.120 0.000 0.000 0.284 122 V C 0.147 176.291 176.094 0.082 0.000 1.018 122 V CA -0.741 61.639 62.300 0.133 0.000 0.841 122 V CB 1.560 33.427 31.823 0.073 0.000 0.991 122 V HN 0.676 nan 8.190 nan 0.000 0.437 123 V N 4.530 124.519 119.914 0.125 0.000 2.485 123 V HA 0.042 4.162 4.120 0.000 0.000 0.287 123 V C 0.430 176.470 176.094 -0.090 0.000 1.022 123 V CA 0.103 62.350 62.300 -0.087 0.000 1.067 123 V CB 0.232 31.836 31.823 -0.365 0.000 0.967 123 V HN 1.016 nan 8.190 nan 0.000 0.479 124 C N 8.178 127.407 119.300 -0.120 0.000 2.366 124 C HA 0.629 5.089 4.460 0.000 0.000 0.345 124 C C -2.105 172.662 174.990 -0.372 0.000 1.209 124 C CA -1.237 57.688 59.018 -0.154 0.000 2.050 124 C CB 1.148 28.966 27.740 0.130 0.000 2.359 124 C HN 0.660 nan 8.230 nan 0.000 0.527 125 P HA 0.308 nan 4.420 nan 0.000 0.285 125 P C -0.927 176.156 177.300 -0.362 0.000 1.269 125 P CA -0.433 62.122 63.100 -0.909 0.000 0.844 125 P CB 0.575 31.242 31.700 -1.722 0.000 1.094 126 V N 1.668 121.451 119.914 -0.219 0.000 2.425 126 V HA 0.468 4.588 4.120 0.000 0.000 0.276 126 V C 1.183 177.212 176.094 -0.108 0.000 1.017 126 V CA 1.638 63.884 62.300 -0.090 0.000 1.062 126 V CB -0.644 31.164 31.823 -0.025 0.000 0.997 126 V HN 1.011 nan 8.190 nan 0.000 0.476 127 G N 5.476 114.231 108.800 -0.075 0.000 2.450 127 G HA2 0.382 4.342 3.960 0.000 0.000 0.273 127 G HA3 0.382 4.342 3.960 0.000 0.000 0.273 127 G C -1.408 173.487 174.900 -0.009 0.000 1.221 127 G CA -0.835 44.230 45.100 -0.058 0.000 0.900 127 G HN 0.436 nan 8.290 nan 0.000 0.483 128 K N 1.205 121.625 120.400 0.033 0.000 2.274 128 K HA 0.469 4.790 4.320 0.000 0.000 0.262 128 K C -0.502 176.151 176.600 0.088 0.000 0.961 128 K CA -0.906 55.419 56.287 0.062 0.000 0.833 128 K CB 2.384 34.938 32.500 0.091 0.000 1.102 128 K HN 0.246 nan 8.250 nan 0.000 0.436 129 R N 1.552 122.092 120.500 0.066 0.000 2.489 129 R HA 0.261 4.601 4.340 0.000 0.000 0.287 129 R C -0.437 175.954 176.300 0.151 0.000 1.053 129 R CA 0.132 56.290 56.100 0.098 0.000 1.036 129 R CB 1.000 31.331 30.300 0.052 0.000 0.966 129 R HN 0.805 nan 8.270 nan 0.000 0.432 130 A N 3.539 126.482 122.820 0.205 0.000 2.498 130 A HA 0.452 4.772 4.320 0.000 0.000 0.298 130 A C -1.358 176.368 177.584 0.237 0.000 1.075 130 A CA -0.770 51.405 52.037 0.231 0.000 0.714 130 A CB 1.584 20.754 19.000 0.283 0.000 1.299 130 A HN 0.556 nan 8.150 nan 0.000 0.407 131 L N 3.097 124.475 121.223 0.260 0.000 2.255 131 L HA 0.507 4.847 4.340 0.000 0.000 0.289 131 L C -0.948 176.066 176.870 0.240 0.000 1.046 131 L CA -0.237 54.766 54.840 0.272 0.000 0.816 131 L CB 0.304 42.562 42.059 0.331 0.000 1.197 131 L HN 0.519 nan 8.230 nan 0.000 0.427 132 I N 6.608 127.272 120.570 0.158 0.000 2.325 132 I HA 0.267 4.437 4.170 0.000 0.000 0.291 132 I C -0.355 175.789 176.117 0.045 0.000 1.019 132 I CA -0.330 61.010 61.300 0.067 0.000 1.302 132 I CB 1.364 39.401 38.000 0.062 0.000 1.401 132 I HN 0.285 nan 8.210 nan 0.000 0.485 133 V N 6.233 126.152 119.914 0.007 0.000 2.407 133 V HA 0.576 4.696 4.120 0.000 0.000 0.291 133 V C 0.274 176.297 176.094 -0.117 0.000 1.018 133 V CA -0.709 61.591 62.300 -0.000 0.000 0.842 133 V CB 1.597 33.481 31.823 0.101 0.000 0.996 133 V HN 0.834 nan 8.190 nan 0.000 0.426 134 A N 4.364 127.101 122.820 -0.138 0.000 2.267 134 A HA 0.907 5.227 4.320 0.000 0.000 0.315 134 A C 0.071 177.589 177.584 -0.110 0.000 1.297 134 A CA -0.130 51.791 52.037 -0.192 0.000 0.865 134 A CB 0.828 19.663 19.000 -0.275 0.000 1.165 134 A HN 1.181 nan 8.150 nan 0.000 0.513 135 S N 1.742 117.382 115.700 -0.100 0.000 2.587 135 S HA 0.689 5.159 4.470 0.000 0.000 0.269 135 S C -0.005 174.553 174.600 -0.071 0.000 1.154 135 S CA -0.782 57.388 58.200 -0.049 0.000 0.824 135 S CB 0.817 64.005 63.200 -0.021 0.000 1.118 135 S HN 0.981 nan 8.310 nan 0.000 0.462 136 R N 0.204 120.674 120.500 -0.050 0.000 3.863 136 R HA -0.147 4.193 4.340 0.000 0.000 0.313 136 R C 1.065 177.327 176.300 -0.062 0.000 1.202 136 R CA 1.006 57.074 56.100 -0.052 0.000 0.852 136 R CB -2.160 28.107 30.300 -0.054 0.000 1.292 136 R HN 2.244 nan 8.270 nan 0.000 0.519 137 G N -1.479 107.276 108.800 -0.076 0.000 2.130 137 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 137 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 137 G C -0.093 174.745 174.900 -0.102 0.000 0.999 137 G CA 0.108 45.160 45.100 -0.079 0.000 0.686 137 G HN 0.503 nan 8.290 nan 0.000 0.515 138 S N -1.803 113.814 115.700 -0.139 0.000 2.688 138 S HA 0.865 5.336 4.470 0.000 0.000 0.275 138 S C -0.760 173.659 174.600 -0.302 0.000 1.175 138 S CA 0.323 58.403 58.200 -0.199 0.000 0.818 138 S CB 1.958 65.057 63.200 -0.168 0.000 1.157 138 S HN 0.753 nan 8.310 nan 0.000 0.482 139 T N 1.694 115.948 114.554 -0.500 0.000 2.916 139 T HA 0.691 5.041 4.350 0.000 0.000 0.298 139 T C -1.317 172.830 174.700 -0.922 0.000 1.031 139 T CA -0.508 61.152 62.100 -0.734 0.000 0.993 139 T CB 1.646 69.924 68.868 -0.983 0.000 1.045 139 T HN 0.401 nan 8.240 nan 0.000 0.454 140 S N 1.328 116.673 115.700 -0.591 0.000 2.570 140 S HA 0.859 5.329 4.470 0.000 0.000 0.286 140 S C -0.798 173.570 174.600 -0.386 0.000 1.099 140 S CA -0.850 57.054 58.200 -0.493 0.000 0.913 140 S CB 1.851 64.706 63.200 -0.575 0.000 1.085 140 S HN 0.979 nan 8.310 nan 0.000 0.480 141 A N 1.958 124.571 122.820 -0.344 0.000 2.318 141 A HA 0.806 5.126 4.320 0.000 0.000 0.317 141 A C -1.617 175.717 177.584 -0.418 0.000 1.159 141 A CA -0.487 51.407 52.037 -0.238 0.000 0.799 141 A CB 0.388 19.356 19.000 -0.053 0.000 1.194 141 A HN 0.728 nan 8.150 nan 0.000 0.479 142 Y N 0.478 120.798 120.300 0.033 0.000 2.549 142 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 142 Y C 1.312 177.285 175.900 0.121 0.000 1.053 142 Y CA -0.292 57.843 58.100 0.059 0.000 1.105 142 Y CB 2.094 40.588 38.460 0.056 0.000 1.258 142 Y HN 0.788 nan 8.280 nan 0.000 0.478 143 T N -2.336 112.408 114.554 0.318 0.000 2.810 143 T HA 0.248 4.598 4.350 0.000 0.000 0.277 143 T C 0.821 175.651 174.700 0.217 0.000 0.973 143 T CA -0.832 61.407 62.100 0.232 0.000 0.949 143 T CB 0.773 69.763 68.868 0.204 0.000 1.075 143 T HN 0.645 nan 8.240 nan 0.000 0.537 144 K N 0.209 120.700 120.400 0.151 0.000 2.280 144 K HA -0.032 4.288 4.320 0.000 0.000 0.202 144 K C 2.038 178.711 176.600 0.121 0.000 1.047 144 K CA 1.059 57.422 56.287 0.126 0.000 0.942 144 K CB -0.200 32.346 32.500 0.076 0.000 0.739 144 K HN 0.424 nan 8.250 nan 0.000 0.457 145 S N 0.040 115.820 115.700 0.133 0.000 2.631 145 S HA 0.093 4.563 4.470 0.000 0.000 0.217 145 S C 1.086 175.788 174.600 0.169 0.000 0.958 145 S CA 0.454 58.728 58.200 0.125 0.000 0.920 145 S CB 0.481 63.746 63.200 0.108 0.000 0.776 145 S HN 0.583 nan 8.310 nan 0.000 0.517 146 G N 1.462 110.388 108.800 0.210 0.000 2.203 146 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 146 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 146 G C -0.100 175.002 174.900 0.337 0.000 1.012 146 G CA 0.301 45.536 45.100 0.226 0.000 0.749 146 G HN 0.647 nan 8.290 nan 0.000 0.512 147 Y N 0.586 121.018 120.300 0.221 0.000 2.404 147 Y HA 0.495 5.045 4.550 0.000 0.000 0.344 147 Y C 1.029 177.047 175.900 0.197 0.000 0.995 147 Y CA -0.953 57.257 58.100 0.182 0.000 1.201 147 Y CB 0.434 38.952 38.460 0.096 0.000 1.151 147 Y HN 0.424 nan 8.280 nan 0.000 0.517 148 C N 7.424 126.539 119.300 -0.308 0.000 2.651 148 C HA 0.198 4.658 4.460 0.000 0.000 0.410 148 C C 1.140 175.852 174.990 -0.463 0.000 1.372 148 C CA -0.142 58.632 59.018 -0.408 0.000 1.707 148 C CB -1.347 26.168 27.740 -0.375 0.000 2.501 148 C HN 0.897 nan 8.230 nan 0.000 0.598 149 V N 5.600 125.382 119.914 -0.220 0.000 3.621 149 V HA 0.241 4.361 4.120 0.000 0.000 0.263 149 V C 0.756 176.770 176.094 -0.134 0.000 1.272 149 V CA 0.559 62.818 62.300 -0.069 0.000 1.080 149 V CB -0.926 30.896 31.823 -0.001 0.000 0.816 149 V HN 0.912 nan 8.190 nan 0.000 0.451 150 N N 0.029 118.627 118.700 -0.170 0.000 2.636 150 N HA 0.437 5.177 4.740 0.000 0.000 0.261 150 N C -1.445 174.098 175.510 0.056 0.000 1.195 150 N CA -0.640 52.366 53.050 -0.073 0.000 0.902 150 N CB 1.939 40.293 38.487 -0.221 0.000 1.627 150 N HN 0.055 nan 8.380 nan 0.000 0.491 151 R N 2.333 122.934 120.500 0.168 0.000 2.502 151 R HA 0.517 4.857 4.340 0.000 0.000 0.300 151 R C -1.464 175.008 176.300 0.286 0.000 0.984 151 R CA -0.467 55.693 56.100 0.100 0.000 0.882 151 R CB 1.036 31.314 30.300 -0.037 0.000 1.180 151 R HN 0.460 nan 8.270 nan 0.000 0.444 152 F N -1.513 118.416 119.950 -0.034 0.000 2.831 152 F HA 0.551 5.078 4.527 0.000 0.000 0.318 152 F C -0.789 175.037 175.800 0.044 0.000 1.174 152 F CA -1.206 56.828 58.000 0.057 0.000 0.918 152 F CB 1.199 40.317 39.000 0.196 0.000 1.364 152 F HN 0.179 nan 8.300 nan 0.000 0.475 153 S N 0.463 116.291 115.700 0.214 0.000 2.541 153 S HA 0.800 5.271 4.470 0.000 0.000 0.283 153 S C -0.627 174.095 174.600 0.203 0.000 1.196 153 S CA 0.206 58.454 58.200 0.080 0.000 1.062 153 S CB 0.700 63.947 63.200 0.079 0.000 1.009 153 S HN 1.191 nan 8.310 nan 0.000 0.502 154 S N 3.535 119.272 115.700 0.062 0.000 2.671 154 S HA 0.529 5.000 4.470 0.000 0.000 0.277 154 S C -0.192 174.416 174.600 0.013 0.000 1.165 154 S CA -0.877 57.408 58.200 0.143 0.000 0.822 154 S CB 0.708 64.005 63.200 0.162 0.000 1.150 154 S HN 0.553 nan 8.310 nan 0.000 0.479 155 L N 0.697 121.930 121.223 0.018 0.000 2.628 155 L HA 0.382 4.722 4.340 0.000 0.000 0.229 155 L C -0.300 176.481 176.870 -0.148 0.000 1.137 155 L CA -0.100 54.716 54.840 -0.041 0.000 0.909 155 L CB -0.267 41.801 42.059 0.016 0.000 1.137 155 L HN 0.475 nan 8.230 nan 0.000 0.470 156 L N 1.105 122.167 121.223 -0.269 0.000 2.426 156 L HA 0.178 4.519 4.340 0.000 0.000 0.271 156 L C -1.910 174.727 176.870 -0.389 0.000 1.169 156 L CA -1.992 52.584 54.840 -0.439 0.000 0.836 156 L CB -0.187 41.524 42.059 -0.580 0.000 1.112 156 L HN -0.199 nan 8.230 nan 0.000 0.465 157 P HA -0.057 nan 4.420 nan 0.000 0.253 157 P C 0.792 177.906 177.300 -0.310 0.000 1.159 157 P CA 1.157 64.027 63.100 -0.383 0.000 0.779 157 P CB 0.357 31.736 31.700 -0.536 0.000 0.745 158 G N 3.050 111.727 108.800 -0.205 0.000 2.194 158 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 158 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 158 G C 0.979 175.784 174.900 -0.158 0.000 0.987 158 G CA -0.027 44.983 45.100 -0.150 0.000 0.635 158 G HN 0.726 nan 8.290 nan 0.000 0.520 159 G N 0.335 109.019 108.800 -0.193 0.000 3.126 159 G HA2 0.447 4.407 3.960 0.000 0.000 0.224 159 G HA3 0.447 4.407 3.960 0.000 0.000 0.224 159 G C 0.415 175.218 174.900 -0.161 0.000 1.142 159 G CA 0.837 45.809 45.100 -0.213 0.000 0.759 159 G HN 1.004 nan 8.290 nan 0.000 0.550 160 N N -1.448 117.184 118.700 -0.114 0.000 2.697 160 N HA 0.264 5.004 4.740 0.000 0.000 0.272 160 N C 0.188 175.662 175.510 -0.060 0.000 1.381 160 N CA -0.924 52.084 53.050 -0.071 0.000 0.797 160 N CB 1.125 39.585 38.487 -0.044 0.000 1.523 160 N HN -0.289 nan 8.380 nan 0.000 0.518 161 R N 0.096 120.571 120.500 -0.040 0.000 2.235 161 R HA 0.079 4.419 4.340 0.000 0.000 0.213 161 R C 0.161 176.442 176.300 -0.032 0.000 1.059 161 R CA 0.582 56.661 56.100 -0.035 0.000 0.997 161 R CB -0.523 29.763 30.300 -0.024 0.000 0.884 161 R HN 0.496 nan 8.270 nan 0.000 0.462 162 R N 2.583 123.064 120.500 -0.031 0.000 2.287 162 R HA 0.136 4.477 4.340 0.000 0.000 0.327 162 R C -0.069 176.207 176.300 -0.039 0.000 1.109 162 R CA -0.249 55.834 56.100 -0.029 0.000 1.013 162 R CB 0.336 30.624 30.300 -0.021 0.000 1.126 162 R HN 0.210 nan 8.270 nan 0.000 0.503 163 N N -0.725 117.950 118.700 -0.041 0.000 3.364 163 N HA 0.137 4.878 4.740 0.000 0.000 0.294 163 N C -1.219 174.266 175.510 -0.041 0.000 1.562 163 N CA -0.912 52.108 53.050 -0.051 0.000 0.862 163 N CB 0.763 39.207 38.487 -0.071 0.000 1.691 163 N HN 0.035 nan 8.380 nan 0.000 0.572 164 S N -0.427 115.245 115.700 -0.047 0.000 2.499 164 S HA 0.288 4.759 4.470 0.000 0.000 0.275 164 S C 0.355 174.934 174.600 -0.034 0.000 1.257 164 S CA -0.379 57.799 58.200 -0.037 0.000 1.050 164 S CB 0.251 63.426 63.200 -0.041 0.000 0.937 164 S HN 0.531 nan 8.310 nan 0.000 0.490 165 T N 2.036 116.576 114.554 -0.024 0.000 3.380 165 T HA 0.307 4.658 4.350 0.000 0.000 0.250 165 T C 0.383 175.076 174.700 -0.011 0.000 1.082 165 T CA 0.117 62.205 62.100 -0.020 0.000 0.968 165 T CB -0.234 68.624 68.868 -0.018 0.000 1.027 165 T HN 0.644 nan 8.240 nan 0.000 0.575 166 A N 1.735 124.549 122.820 -0.010 0.000 2.872 166 A HA 0.553 4.873 4.320 0.000 0.000 0.305 166 A C 0.123 177.707 177.584 -0.000 0.000 1.171 166 A CA -0.964 51.072 52.037 -0.000 0.000 0.782 166 A CB 0.168 19.164 19.000 -0.006 0.000 1.329 166 A HN 0.273 nan 8.150 nan 0.000 0.432 167 K N 0.779 121.218 120.400 0.066 0.000 3.419 167 K HA -0.162 4.158 4.320 0.000 0.000 0.272 167 K C -0.358 176.115 176.600 -0.212 0.000 0.973 167 K CA 1.125 57.469 56.287 0.096 0.000 0.749 167 K CB -0.511 32.025 32.500 0.060 0.000 1.403 167 K HN 0.627 nan 8.250 nan 0.000 0.456 168 D N 0.347 120.655 120.400 -0.154 0.000 2.623 168 D HA 0.064 4.704 4.640 0.000 0.000 0.252 168 D C -0.291 175.838 176.300 -0.286 0.000 1.294 168 D CA -0.401 53.441 54.000 -0.263 0.000 0.824 168 D CB 0.276 40.985 40.800 -0.151 0.000 1.070 168 D HN 0.354 nan 8.370 nan 0.000 0.487 169 Y N -1.013 119.183 120.300 -0.174 0.000 2.330 169 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 169 Y C 0.278 176.040 175.900 -0.231 0.000 1.278 169 Y CA -0.451 57.538 58.100 -0.185 0.000 1.453 169 Y CB 0.403 38.785 38.460 -0.130 0.000 1.342 169 Y HN -0.277 nan 8.280 nan 0.000 0.590 170 T N 3.447 117.940 114.554 -0.102 0.000 2.928 170 T HA 0.522 4.872 4.350 0.000 0.000 0.296 170 T C -0.861 173.783 174.700 -0.093 0.000 1.000 170 T CA -0.604 61.358 62.100 -0.230 0.000 0.989 170 T CB 0.763 69.311 68.868 -0.533 0.000 1.005 170 T HN 0.578 nan 8.240 nan 0.000 0.442 171 I N 4.219 124.771 120.570 -0.031 0.000 2.382 171 I HA 0.472 4.642 4.170 0.000 0.000 0.286 171 I C -0.464 175.631 176.117 -0.036 0.000 1.002 171 I CA -0.719 60.584 61.300 0.004 0.000 1.135 171 I CB 1.219 39.270 38.000 0.084 0.000 1.288 171 I HN 0.325 nan 8.210 nan 0.000 0.448 172 L N 4.572 125.790 121.223 -0.008 0.000 2.298 172 L HA 0.626 4.966 4.340 0.000 0.000 0.268 172 L C -0.640 176.276 176.870 0.077 0.000 1.010 172 L CA -0.813 54.039 54.840 0.020 0.000 0.812 172 L CB 1.706 43.798 42.059 0.056 0.000 1.331 172 L HN 0.475 nan 8.230 nan 0.000 0.450 173 D N 0.466 120.930 120.400 0.106 0.000 2.469 173 D HA 0.423 5.063 4.640 0.000 0.000 0.251 173 D C -1.481 174.947 176.300 0.213 0.000 1.173 173 D CA -0.086 54.019 54.000 0.174 0.000 0.882 173 D CB 1.318 42.232 40.800 0.189 0.000 1.129 173 D HN 0.415 nan 8.370 nan 0.000 0.549 174 C N 3.131 122.579 119.300 0.248 0.000 2.971 174 C HA 0.638 5.098 4.460 0.000 0.000 0.310 174 C C 0.048 175.191 174.990 0.254 0.000 1.285 174 C CA -0.798 58.391 59.018 0.284 0.000 1.593 174 C CB 1.345 29.327 27.740 0.404 0.000 2.076 174 C HN 0.538 nan 8.230 nan 0.000 0.472 175 I N 1.556 122.256 120.570 0.217 0.000 2.355 175 I HA 0.228 4.398 4.170 0.000 0.000 0.288 175 I C -0.890 175.289 176.117 0.103 0.000 0.999 175 I CA -0.344 61.037 61.300 0.135 0.000 1.163 175 I CB 0.679 38.699 38.000 0.033 0.000 1.316 175 I HN 0.630 nan 8.210 nan 0.000 0.454 176 Y N 7.673 127.903 120.300 -0.117 0.000 2.404 176 Y HA 0.229 4.780 4.550 0.000 0.000 0.344 176 Y C 0.204 175.948 175.900 -0.261 0.000 0.995 176 Y CA -0.172 57.657 58.100 -0.451 0.000 1.201 176 Y CB 0.458 38.381 38.460 -0.895 0.000 1.151 176 Y HN 0.539 nan 8.280 nan 0.000 0.517 177 N N 5.704 123.945 118.700 -0.766 0.000 2.419 177 N HA 0.045 4.785 4.740 0.000 0.000 0.264 177 N C 0.373 175.414 175.510 -0.781 0.000 1.031 177 N CA 0.037 52.784 53.050 -0.505 0.000 0.951 177 N CB 0.987 39.413 38.487 -0.101 0.000 1.101 177 N HN 0.900 nan 8.380 nan 0.000 0.488 178 E N 2.199 122.159 120.200 -0.401 0.000 2.047 178 E HA -0.107 4.243 4.350 0.000 0.000 0.191 178 E C 1.537 178.064 176.600 -0.121 0.000 0.987 178 E CA 1.020 57.306 56.400 -0.190 0.000 0.799 178 E CB 0.246 29.954 29.700 0.014 0.000 0.752 178 E HN 0.440 nan 8.360 nan 0.000 0.449 179 V N 2.287 122.153 119.914 -0.079 0.000 2.490 179 V HA -0.203 3.917 4.120 0.000 0.000 0.250 179 V C 1.307 177.381 176.094 -0.034 0.000 1.061 179 V CA 1.517 63.801 62.300 -0.027 0.000 1.064 179 V CB -0.335 31.493 31.823 0.008 0.000 0.670 179 V HN 0.252 nan 8.190 nan 0.000 0.461 180 N N -0.624 118.034 118.700 -0.069 0.000 2.236 180 N HA 0.066 4.806 4.740 0.000 0.000 0.196 180 N C 0.732 176.167 175.510 -0.125 0.000 1.114 180 N CA -0.014 53.003 53.050 -0.054 0.000 0.859 180 N CB 0.237 38.742 38.487 0.030 0.000 0.982 180 N HN 0.506 nan 8.380 nan 0.000 0.493 181 Q N -0.319 119.376 119.800 -0.174 0.000 2.370 181 Q HA -0.176 4.164 4.340 0.000 0.000 0.266 181 Q C -0.679 175.264 176.000 -0.094 0.000 1.094 181 Q CA 0.803 56.562 55.803 -0.073 0.000 0.972 181 Q CB -1.822 26.944 28.738 0.046 0.000 1.413 181 Q HN 0.237 nan 8.270 nan 0.000 0.536 182 T N 0.016 114.338 114.554 -0.386 0.000 2.829 182 T HA 0.407 4.757 4.350 0.000 0.000 0.282 182 T C -0.540 173.779 174.700 -0.635 0.000 0.990 182 T CA -0.396 61.434 62.100 -0.449 0.000 1.028 182 T CB 0.464 68.948 68.868 -0.638 0.000 0.951 182 T HN 0.053 nan 8.240 nan 0.000 0.460 183 Y N 2.467 122.458 120.300 -0.514 0.000 2.535 183 Y HA 0.287 4.837 4.550 0.000 0.000 0.349 183 Y C -0.086 175.603 175.900 -0.352 0.000 0.992 183 Y CA -0.706 57.133 58.100 -0.434 0.000 1.248 183 Y CB -0.056 37.929 38.460 -0.791 0.000 1.124 183 Y HN 0.583 nan 8.280 nan 0.000 0.520 184 Y N 2.096 122.402 120.300 0.009 0.000 2.496 184 Y HA 0.205 4.755 4.550 0.000 0.000 0.334 184 Y C 0.271 176.245 175.900 0.123 0.000 1.080 184 Y CA -0.475 57.661 58.100 0.061 0.000 1.355 184 Y CB 0.311 38.761 38.460 -0.016 0.000 1.193 184 Y HN 0.203 nan 8.280 nan 0.000 0.523 185 V N 6.348 126.425 119.914 0.272 0.000 2.427 185 V HA -0.047 4.073 4.120 0.000 0.000 0.268 185 V C 0.658 176.811 176.094 0.099 0.000 1.046 185 V CA -0.164 62.264 62.300 0.214 0.000 0.970 185 V CB 0.954 32.888 31.823 0.184 0.000 1.001 185 V HN 0.765 nan 8.190 nan 0.000 0.476 186 L N 3.353 124.639 121.223 0.105 0.000 2.357 186 L HA 0.491 4.831 4.340 0.000 0.000 0.211 186 L C 0.495 177.365 176.870 0.000 0.000 1.075 186 L CA 1.486 56.355 54.840 0.050 0.000 0.830 186 L CB 0.197 42.353 42.059 0.161 0.000 0.996 186 L HN 0.729 nan 8.230 nan 0.000 0.467 187 D N -2.009 118.444 120.400 0.088 0.000 2.639 187 D HA 0.298 4.938 4.640 0.000 0.000 0.271 187 D C -1.706 174.596 176.300 0.003 0.000 1.254 187 D CA -0.211 53.864 54.000 0.125 0.000 0.810 187 D CB 2.511 43.483 40.800 0.287 0.000 1.351 187 D HN -0.221 nan 8.370 nan 0.000 0.427 188 V N 3.221 123.098 119.914 -0.062 0.000 2.483 188 V HA 0.370 4.491 4.120 0.000 0.000 0.297 188 V C 0.850 176.743 176.094 -0.335 0.000 1.027 188 V CA -0.511 61.688 62.300 -0.168 0.000 0.855 188 V CB 1.304 33.021 31.823 -0.177 0.000 0.995 188 V HN 0.587 nan 8.190 nan 0.000 0.424 189 M N 4.756 124.091 119.600 -0.442 0.000 2.421 189 M HA 0.444 4.924 4.480 0.000 0.000 0.258 189 M C 0.267 176.348 176.300 -0.364 0.000 1.122 189 M CA 0.304 55.196 55.300 -0.679 0.000 1.078 189 M CB -0.057 31.774 32.600 -1.281 0.000 1.380 189 M HN 0.557 nan 8.290 nan 0.000 0.499 190 C N 1.706 120.908 119.300 -0.165 0.000 2.752 190 C HA 0.675 5.135 4.460 0.000 0.000 0.360 190 C C -2.190 172.811 174.990 0.018 0.000 1.081 190 C CA -0.511 58.534 59.018 0.046 0.000 1.272 190 C CB 1.388 29.230 27.740 0.170 0.000 1.754 190 C HN 0.702 nan 8.230 nan 0.000 0.483 191 W N 6.364 127.565 121.300 -0.165 0.000 2.839 191 W HA 0.485 5.145 4.660 0.000 0.000 0.334 191 W C 0.135 176.644 176.519 -0.016 0.000 1.064 191 W CA -0.605 56.651 57.345 -0.149 0.000 1.236 191 W CB 1.150 30.453 29.460 -0.263 0.000 1.405 191 W HN 0.974 nan 8.180 nan 0.000 0.478 192 R N 3.324 123.624 120.500 -0.333 0.000 3.251 192 R HA -0.216 4.124 4.340 0.000 0.000 0.249 192 R C 0.939 177.011 176.300 -0.381 0.000 0.949 192 R CA 1.298 57.253 56.100 -0.243 0.000 0.645 192 R CB -1.711 28.651 30.300 0.105 0.000 1.065 192 R HN 1.041 nan 8.270 nan 0.000 0.452 193 G N -0.300 108.053 108.800 -0.744 0.000 2.168 193 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 193 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 193 G C -0.185 174.219 174.900 -0.827 0.000 0.997 193 G CA 0.702 45.037 45.100 -1.275 0.000 0.708 193 G HN 0.664 nan 8.290 nan 0.000 0.520 194 H N -0.099 118.926 119.070 -0.076 0.000 2.658 194 H HA 0.391 4.947 4.556 0.000 0.000 0.337 194 H C -2.643 172.842 175.328 0.261 0.000 1.009 194 H CA -1.898 54.205 56.048 0.091 0.000 1.231 194 H CB 2.195 32.015 29.762 0.097 0.000 1.508 194 H HN 0.087 nan 8.280 nan 0.000 0.517 195 P HA 0.119 nan 4.420 nan 0.000 0.275 195 P C -0.004 177.462 177.300 0.278 0.000 1.227 195 P CA 0.035 63.361 63.100 0.376 0.000 0.781 195 P CB 0.629 32.572 31.700 0.406 0.000 0.906 196 F N -0.257 119.633 119.950 -0.100 0.000 2.688 196 F HA 0.194 4.722 4.527 0.001 0.000 0.310 196 F C 1.438 177.097 175.800 -0.234 0.000 1.098 196 F CA -0.061 57.829 58.000 -0.183 0.000 1.228 196 F CB 0.037 38.914 39.000 -0.206 0.000 1.042 196 F HN 0.276 nan 8.300 nan 0.000 0.557 197 Y N 0.723 120.956 120.300 -0.111 0.000 2.151 197 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 197 Y C 1.875 177.502 175.900 -0.454 0.000 1.166 197 Y CA 1.470 59.354 58.100 -0.359 0.000 1.163 197 Y CB -0.435 37.404 38.460 -1.035 0.000 0.974 197 Y HN -0.019 nan 8.280 nan 0.000 0.511 198 D N -1.021 119.192 120.400 -0.310 0.000 2.378 198 D HA 0.005 4.645 4.640 0.000 0.000 0.227 198 D C -0.031 175.768 176.300 -0.835 0.000 1.012 198 D CA 0.405 54.102 54.000 -0.504 0.000 0.905 198 D CB -0.404 40.272 40.800 -0.208 0.000 0.895 198 D HN 0.162 nan 8.370 nan 0.000 0.532 199 C N 1.054 120.051 119.300 -0.505 0.000 2.366 199 C HA 0.382 4.842 4.460 0.000 0.000 0.345 199 C C 0.761 175.662 174.990 -0.149 0.000 1.209 199 C CA -1.201 57.610 59.018 -0.346 0.000 2.050 199 C CB 1.198 28.831 27.740 -0.179 0.000 2.359 199 C HN 0.189 nan 8.230 nan 0.000 0.527 200 Q N 0.717 120.504 119.800 -0.020 0.000 2.417 200 Q HA 0.133 4.473 4.340 0.000 0.000 0.241 200 Q C 1.071 177.097 176.000 0.043 0.000 1.008 200 Q CA -0.004 55.853 55.803 0.091 0.000 0.901 200 Q CB 0.549 29.339 28.738 0.086 0.000 1.259 200 Q HN 0.755 nan 8.270 nan 0.000 0.489 201 T N 0.800 115.316 114.554 -0.063 0.000 2.708 201 T HA -0.194 4.157 4.350 0.000 0.000 0.266 201 T C 1.245 175.708 174.700 -0.395 0.000 1.037 201 T CA 1.340 63.212 62.100 -0.381 0.000 1.146 201 T CB -0.204 68.378 68.868 -0.477 0.000 0.865 201 T HN 0.634 nan 8.240 nan 0.000 0.435 202 D N 0.146 120.452 120.400 -0.158 0.000 2.204 202 D HA -0.178 4.462 4.640 0.000 0.000 0.189 202 D C 1.793 178.168 176.300 0.126 0.000 1.006 202 D CA 1.500 55.498 54.000 -0.003 0.000 0.855 202 D CB -0.252 40.568 40.800 0.033 0.000 0.946 202 D HN 0.347 nan 8.370 nan 0.000 0.448 203 F N 1.281 121.246 119.950 0.024 0.000 2.128 203 F HA -0.030 4.497 4.527 0.000 0.000 0.295 203 F C 2.725 178.679 175.800 0.256 0.000 1.100 203 F CA 1.136 59.214 58.000 0.130 0.000 1.260 203 F CB -0.166 38.856 39.000 0.037 0.000 1.009 203 F HN -0.166 nan 8.300 nan 0.000 0.476 204 R N -0.381 120.284 120.500 0.276 0.000 2.096 204 R HA -0.225 4.116 4.340 0.000 0.000 0.240 204 R C 2.467 178.949 176.300 0.303 0.000 1.139 204 R CA 2.271 58.519 56.100 0.246 0.000 0.952 204 R CB -0.925 29.459 30.300 0.140 0.000 0.854 204 R HN 0.358 nan 8.270 nan 0.000 0.436 205 F N -1.087 118.902 119.950 0.065 0.000 2.113 205 F HA -0.257 4.270 4.527 0.000 0.000 0.297 205 F C 2.466 178.324 175.800 0.098 0.000 1.103 205 F CA 0.533 58.561 58.000 0.046 0.000 1.248 205 F CB -0.526 38.507 39.000 0.055 0.000 0.999 205 F HN 0.105 nan 8.300 nan 0.000 0.475 206 Y N 0.466 120.875 120.300 0.182 0.000 2.114 206 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 206 Y C 2.514 178.377 175.900 -0.062 0.000 1.165 206 Y CA 1.806 59.930 58.100 0.041 0.000 1.148 206 Y CB -0.919 37.511 38.460 -0.051 0.000 0.972 206 Y HN 0.216 nan 8.280 nan 0.000 0.504 207 W N 1.139 122.255 121.300 -0.306 0.000 2.335 207 W HA -0.323 4.337 4.660 0.000 0.000 0.311 207 W C 2.149 178.336 176.519 -0.553 0.000 1.213 207 W CA 2.545 59.606 57.345 -0.474 0.000 1.274 207 W CB -0.542 28.709 29.460 -0.349 0.000 1.148 207 W HN 0.269 nan 8.180 nan 0.000 0.498 208 M N -0.405 119.025 119.600 -0.283 0.000 2.082 208 M HA -0.281 4.199 4.480 0.000 0.000 0.258 208 M C 1.599 177.543 176.300 -0.593 0.000 1.069 208 M CA 2.048 57.059 55.300 -0.481 0.000 1.102 208 M CB -1.347 30.955 32.600 -0.497 0.000 1.336 208 M HN 0.028 nan 8.290 nan 0.000 0.404 209 H N -1.003 117.846 119.070 -0.369 0.000 2.547 209 H HA 0.092 4.649 4.556 0.000 0.000 0.266 209 H C 1.692 176.749 175.328 -0.453 0.000 0.988 209 H CA 0.532 56.374 56.048 -0.344 0.000 1.147 209 H CB 0.187 29.792 29.762 -0.262 0.000 1.365 209 H HN 0.250 nan 8.280 nan 0.000 0.589 210 S N -0.716 114.625 115.700 -0.597 0.000 2.505 210 S HA 0.069 4.539 4.470 0.000 0.000 0.216 210 S C 1.435 175.650 174.600 -0.642 0.000 1.018 210 S CA 0.206 58.010 58.200 -0.661 0.000 0.911 210 S CB 0.494 63.110 63.200 -0.974 0.000 0.818 210 S HN 0.144 nan 8.310 nan 0.000 0.497 211 K N 1.135 121.075 120.400 -0.767 0.000 2.387 211 K HA 0.443 4.763 4.320 0.000 0.000 0.197 211 K C 1.542 177.871 176.600 -0.450 0.000 1.127 211 K CA 0.146 55.989 56.287 -0.740 0.000 0.950 211 K CB -0.381 31.361 32.500 -1.263 0.000 1.017 211 K HN 0.121 nan 8.250 nan 0.000 0.519 212 L N 1.461 122.434 121.223 -0.417 0.000 1.989 212 L HA -0.113 4.227 4.340 0.000 0.000 0.211 212 L C -0.916 175.900 176.870 -0.091 0.000 1.071 212 L CA 1.343 56.080 54.840 -0.172 0.000 0.749 212 L CB -1.059 40.906 42.059 -0.158 0.000 0.890 212 L HN 0.055 nan 8.230 nan 0.000 0.431 213 P HA -0.010 nan 4.420 nan 0.000 0.258 213 P C 0.312 177.565 177.300 -0.078 0.000 1.403 213 P CA 0.779 63.838 63.100 -0.069 0.000 0.826 213 P CB 0.114 31.772 31.700 -0.069 0.000 1.414 214 E N -0.712 119.433 120.200 -0.092 0.000 2.676 214 E HA 0.090 4.441 4.350 0.000 0.000 0.222 214 E C -0.063 176.521 176.600 -0.027 0.000 0.968 214 E CA -0.057 56.294 56.400 -0.080 0.000 1.090 214 E CB 0.653 30.268 29.700 -0.142 0.000 1.066 214 E HN 0.201 nan 8.360 nan 0.000 0.496 215 E N 1.903 122.108 120.200 0.008 0.000 2.231 215 E HA 0.002 4.352 4.350 0.000 0.000 0.277 215 E C 1.068 177.685 176.600 0.028 0.000 0.999 215 E CA -0.087 56.339 56.400 0.043 0.000 0.827 215 E CB 1.287 31.040 29.700 0.088 0.000 1.101 215 E HN 0.191 nan 8.360 nan 0.000 0.393 216 E N 2.618 122.832 120.200 0.023 0.000 2.059 216 E HA -0.237 4.113 4.350 0.000 0.000 0.237 216 E C 1.083 177.698 176.600 0.025 0.000 1.023 216 E CA 1.945 58.356 56.400 0.018 0.000 0.918 216 E CB -0.680 29.028 29.700 0.015 0.000 0.824 216 E HN 0.587 nan 8.360 nan 0.000 0.534 217 G N -0.133 108.688 108.800 0.034 0.000 3.502 217 G HA2 0.236 4.196 3.960 0.000 0.000 0.267 217 G HA3 0.236 4.196 3.960 0.000 0.000 0.267 217 G C 1.196 176.142 174.900 0.075 0.000 1.090 217 G CA 0.166 45.294 45.100 0.045 0.000 0.795 217 G HN 0.181 nan 8.290 nan 0.000 0.535 218 L N 1.676 122.949 121.223 0.083 0.000 2.034 218 L HA -0.047 4.293 4.340 0.000 0.000 0.217 218 L C 2.230 179.215 176.870 0.192 0.000 1.077 218 L CA 2.286 57.207 54.840 0.136 0.000 0.769 218 L CB -0.528 41.595 42.059 0.107 0.000 0.890 218 L HN 0.158 nan 8.230 nan 0.000 0.435 219 G N -1.191 107.686 108.800 0.128 0.000 3.440 219 G HA2 0.222 4.182 3.960 0.000 0.000 0.263 219 G HA3 0.222 4.182 3.960 0.000 0.000 0.263 219 G C 0.178 175.119 174.900 0.069 0.000 1.236 219 G CA -0.020 45.144 45.100 0.107 0.000 0.927 219 G HN 0.431 nan 8.290 nan 0.000 0.530 220 E N -0.569 119.676 120.200 0.074 0.000 2.449 220 E HA 0.457 4.808 4.350 0.000 0.000 0.278 220 E C -1.025 175.600 176.600 0.042 0.000 0.992 220 E CA -0.913 55.513 56.400 0.043 0.000 0.807 220 E CB 1.773 31.490 29.700 0.028 0.000 1.350 220 E HN -0.009 nan 8.360 nan 0.000 0.462 221 K N 1.446 121.852 120.400 0.009 0.000 2.213 221 K HA 0.446 4.766 4.320 0.000 0.000 0.270 221 K C -1.125 175.465 176.600 -0.016 0.000 1.002 221 K CA 0.006 56.282 56.287 -0.017 0.000 0.868 221 K CB 1.023 33.489 32.500 -0.056 0.000 1.093 221 K HN 0.658 nan 8.250 nan 0.000 0.454 222 T N -0.470 114.077 114.554 -0.011 0.000 2.665 222 T HA 0.209 4.559 4.350 0.000 0.000 0.303 222 T C 0.625 175.320 174.700 -0.008 0.000 1.334 222 T CA -0.915 61.181 62.100 -0.007 0.000 1.011 222 T CB 1.065 69.938 68.868 0.008 0.000 1.573 222 T HN 0.425 nan 8.240 nan 0.000 0.492 223 K N -0.572 119.827 120.400 -0.002 0.000 2.097 223 K HA 0.050 4.371 4.320 0.000 0.000 0.205 223 K C 1.813 178.425 176.600 0.020 0.000 1.050 223 K CA 1.157 57.445 56.287 0.001 0.000 0.938 223 K CB -0.394 32.107 32.500 0.001 0.000 0.718 223 K HN 0.503 nan 8.250 nan 0.000 0.442 224 L N 0.418 121.658 121.223 0.028 0.000 2.509 224 L HA 0.048 4.388 4.340 0.000 0.000 0.222 224 L C -0.034 176.884 176.870 0.080 0.000 1.123 224 L CA 0.786 55.651 54.840 0.043 0.000 0.856 224 L CB 0.087 42.162 42.059 0.026 0.000 0.985 224 L HN 0.034 nan 8.230 nan 0.000 0.456 225 N N -1.248 117.502 118.700 0.084 0.000 2.725 225 N HA 0.269 5.010 4.740 0.000 0.000 0.248 225 N C -2.275 173.293 175.510 0.097 0.000 1.402 225 N CA -1.157 51.978 53.050 0.143 0.000 0.766 225 N CB 1.045 39.613 38.487 0.136 0.000 1.223 225 N HN -0.174 nan 8.380 nan 0.000 0.515 226 P HA 0.031 nan 4.420 nan 0.000 0.221 226 P C -0.739 176.282 177.300 -0.465 0.000 1.150 226 P CA 1.062 64.017 63.100 -0.241 0.000 0.800 226 P CB 0.094 31.591 31.700 -0.337 0.000 0.787 227 F N 0.028 120.035 119.950 0.096 0.000 2.460 227 F HA 0.310 4.837 4.527 0.000 0.000 0.341 227 F C 0.670 176.510 175.800 0.067 0.000 1.130 227 F CA -1.254 56.776 58.000 0.051 0.000 0.962 227 F CB 1.144 40.161 39.000 0.029 0.000 1.171 227 F HN -0.452 nan 8.300 nan 0.000 0.436 228 K N 3.173 123.655 120.400 0.137 0.000 2.401 228 K HA 0.259 4.580 4.320 0.000 0.000 0.278 228 K C -1.126 175.483 176.600 0.016 0.000 1.018 228 K CA 0.181 56.529 56.287 0.102 0.000 0.981 228 K CB 0.575 33.082 32.500 0.012 0.000 0.933 228 K HN 0.407 nan 8.250 nan 0.000 0.477 229 F N 2.100 122.106 119.950 0.094 0.000 2.361 229 F HA 0.206 4.733 4.527 0.000 0.000 0.364 229 F C -0.197 175.610 175.800 0.011 0.000 1.117 229 F CA -0.865 57.180 58.000 0.075 0.000 1.071 229 F CB 1.222 40.284 39.000 0.104 0.000 1.188 229 F HN 0.106 nan 8.300 nan 0.000 0.464 230 V N 3.011 122.952 119.914 0.044 0.000 2.459 230 V HA 0.595 4.715 4.120 0.000 0.000 0.295 230 V C 0.511 176.705 176.094 0.167 0.000 1.029 230 V CA -1.025 61.319 62.300 0.073 0.000 0.874 230 V CB 1.509 33.340 31.823 0.013 0.000 0.985 230 V HN 0.815 nan 8.190 nan 0.000 0.438 231 G N 3.904 112.785 108.800 0.134 0.000 2.403 231 G HA2 0.500 4.460 3.960 0.000 0.000 0.259 231 G HA3 0.500 4.460 3.960 0.000 0.000 0.259 231 G C -0.479 174.559 174.900 0.231 0.000 1.244 231 G CA -0.509 44.634 45.100 0.071 0.000 0.849 231 G HN 0.629 nan 8.290 nan 0.000 0.532 232 L N 2.045 123.385 121.223 0.195 0.000 2.331 232 L HA 0.220 4.560 4.340 0.000 0.000 0.278 232 L C 0.855 177.835 176.870 0.182 0.000 1.106 232 L CA -0.449 54.514 54.840 0.205 0.000 0.824 232 L CB 0.913 43.029 42.059 0.095 0.000 1.142 232 L HN 0.456 nan 8.230 nan 0.000 0.443 233 K N 2.691 123.116 120.400 0.041 0.000 2.319 233 K HA 0.127 4.447 4.320 0.000 0.000 0.265 233 K C -0.546 175.723 176.600 -0.552 0.000 1.000 233 K CA -0.216 55.853 56.287 -0.363 0.000 0.943 233 K CB 0.343 32.571 32.500 -0.452 0.000 0.950 233 K HN 0.576 nan 8.250 nan 0.000 0.485 234 N N 0.886 119.164 118.700 -0.704 0.000 2.432 234 N HA 0.606 5.347 4.740 0.000 0.000 0.292 234 N C -1.078 173.935 175.510 -0.828 0.000 1.193 234 N CA -0.763 51.962 53.050 -0.542 0.000 0.878 234 N CB 0.802 39.210 38.487 -0.132 0.000 1.252 234 N HN 0.235 nan 8.380 nan 0.000 0.520 235 F N -2.284 117.699 119.950 0.056 0.000 2.650 235 F HA 0.639 5.167 4.527 0.000 0.000 0.320 235 F C -2.509 173.349 175.800 0.096 0.000 1.091 235 F CA -2.401 55.636 58.000 0.062 0.000 0.962 235 F CB 0.892 39.927 39.000 0.058 0.000 1.363 235 F HN 0.250 nan 8.300 nan 0.000 0.482 236 P HA 0.226 nan 4.420 nan 0.000 0.276 236 P C -0.528 176.912 177.300 0.232 0.000 1.244 236 P CA -0.357 62.879 63.100 0.227 0.000 0.801 236 P CB 0.676 32.478 31.700 0.171 0.000 1.006 237 C N 0.145 119.587 119.300 0.236 0.000 2.470 237 C HA 0.184 4.645 4.460 0.000 0.000 0.311 237 C C 0.866 175.962 174.990 0.176 0.000 1.387 237 C CA -0.016 59.149 59.018 0.245 0.000 1.783 237 C CB -1.783 26.163 27.740 0.343 0.000 2.416 237 C HN 0.576 nan 8.230 nan 0.000 0.558 238 T N -1.496 113.142 114.554 0.141 0.000 2.910 238 T HA 0.228 4.578 4.350 0.000 0.000 0.293 238 T C -1.478 173.271 174.700 0.083 0.000 1.015 238 T CA -1.014 61.148 62.100 0.103 0.000 1.094 238 T CB 1.139 70.061 68.868 0.090 0.000 0.968 238 T HN -0.040 nan 8.240 nan 0.000 0.521 239 P HA -0.215 nan 4.420 nan 0.000 0.218 239 P C 1.464 178.789 177.300 0.041 0.000 1.154 239 P CA 1.541 64.669 63.100 0.047 0.000 0.872 239 P CB 0.112 31.834 31.700 0.036 0.000 0.790 240 E N -0.787 119.438 120.200 0.041 0.000 2.017 240 E HA -0.185 4.165 4.350 0.000 0.000 0.193 240 E C 2.220 178.840 176.600 0.032 0.000 0.997 240 E CA 1.877 58.297 56.400 0.033 0.000 0.804 240 E CB -1.036 28.685 29.700 0.035 0.000 0.757 240 E HN -0.014 nan 8.360 nan 0.000 0.448 241 S N -0.326 115.405 115.700 0.051 0.000 2.359 241 S HA -0.189 4.282 4.470 0.000 0.000 0.222 241 S C 1.994 176.603 174.600 0.016 0.000 1.038 241 S CA 1.710 59.941 58.200 0.052 0.000 1.051 241 S CB -0.584 62.679 63.200 0.105 0.000 0.944 241 S HN 0.389 nan 8.310 nan 0.000 0.433 242 L N 0.780 122.028 121.223 0.042 0.000 2.081 242 L HA -0.217 4.123 4.340 0.000 0.000 0.212 242 L C 2.822 179.692 176.870 -0.001 0.000 1.080 242 L CA 1.350 56.208 54.840 0.030 0.000 0.754 242 L CB -0.944 41.164 42.059 0.082 0.000 0.893 242 L HN 0.480 nan 8.230 nan 0.000 0.433 243 C N 0.183 119.486 119.300 0.005 0.000 2.418 243 C HA -0.202 4.258 4.460 0.000 0.000 0.280 243 C C 2.436 177.410 174.990 -0.028 0.000 1.223 243 C CA 1.169 60.184 59.018 -0.004 0.000 1.736 243 C CB -0.892 26.850 27.740 0.003 0.000 2.056 243 C HN 0.565 nan 8.230 nan 0.000 0.459 244 D N 0.204 120.583 120.400 -0.035 0.000 2.149 244 D HA -0.135 4.505 4.640 0.000 0.000 0.198 244 D C 1.998 178.230 176.300 -0.114 0.000 0.990 244 D CA 1.153 55.117 54.000 -0.060 0.000 0.839 244 D CB -0.113 40.660 40.800 -0.044 0.000 0.948 244 D HN 0.246 nan 8.370 nan 0.000 0.460 245 V N 0.543 120.365 119.914 -0.153 0.000 2.255 245 V HA -0.240 3.880 4.120 0.000 0.000 0.247 245 V C 2.212 178.247 176.094 -0.099 0.000 1.051 245 V CA 1.411 63.555 62.300 -0.259 0.000 1.018 245 V CB -0.485 31.132 31.823 -0.343 0.000 0.641 245 V HN 0.293 nan 8.190 nan 0.000 0.445 246 L N 0.005 121.199 121.223 -0.049 0.000 2.549 246 L HA -0.035 4.305 4.340 0.000 0.000 0.229 246 L C 2.208 179.081 176.870 0.005 0.000 1.158 246 L CA 1.174 56.018 54.840 0.005 0.000 0.842 246 L CB -0.383 41.680 42.059 0.007 0.000 0.952 246 L HN 0.333 nan 8.230 nan 0.000 0.452 247 S N -0.884 114.794 115.700 -0.037 0.000 2.556 247 S HA 0.245 4.715 4.470 0.000 0.000 0.216 247 S C 0.910 175.451 174.600 -0.098 0.000 0.970 247 S CA -0.321 57.849 58.200 -0.051 0.000 0.912 247 S CB 0.136 63.305 63.200 -0.052 0.000 0.790 247 S HN 0.158 nan 8.310 nan 0.000 0.504 248 M N 1.729 121.236 119.600 -0.154 0.000 2.283 248 M HA 0.346 4.826 4.480 0.000 0.000 0.314 248 M C -0.580 175.464 176.300 -0.427 0.000 1.153 248 M CA -0.387 54.691 55.300 -0.370 0.000 1.084 248 M CB 0.542 32.738 32.600 -0.674 0.000 1.468 248 M HN 0.073 nan 8.290 nan 0.000 0.474 249 D N 0.504 120.580 120.400 -0.541 0.000 2.181 249 D HA 0.583 5.223 4.640 0.000 0.000 0.248 249 D C -1.283 174.548 176.300 -0.782 0.000 1.020 249 D CA 0.128 53.866 54.000 -0.436 0.000 0.891 249 D CB 1.322 41.977 40.800 -0.242 0.000 1.187 249 D HN 0.207 nan 8.370 nan 0.000 0.443 250 F N 0.005 119.815 119.950 -0.234 0.000 2.603 250 F HA 0.313 4.841 4.527 0.000 0.000 0.317 250 F C -1.457 174.038 175.800 -0.507 0.000 1.066 250 F CA -1.795 55.923 58.000 -0.471 0.000 0.941 250 F CB 1.302 39.857 39.000 -0.742 0.000 1.291 250 F HN 0.100 nan 8.300 nan 0.000 0.472 251 P HA 0.041 nan 4.420 nan 0.000 0.242 251 P C -0.989 176.265 177.300 -0.077 0.000 1.197 251 P CA 0.910 63.897 63.100 -0.189 0.000 0.765 251 P CB -0.317 31.364 31.700 -0.032 0.000 0.936 252 F N -2.081 117.921 119.950 0.085 0.000 2.754 252 F HA 0.562 5.089 4.527 0.000 0.000 0.320 252 F C -0.370 175.440 175.800 0.016 0.000 1.156 252 F CA -1.849 56.160 58.000 0.014 0.000 0.950 252 F CB 0.953 39.884 39.000 -0.114 0.000 1.388 252 F HN -0.288 nan 8.300 nan 0.000 0.485 253 E N 1.012 121.426 120.200 0.357 0.000 2.301 253 E HA 0.524 4.874 4.350 0.000 0.000 0.275 253 E C -1.317 175.416 176.600 0.221 0.000 1.030 253 E CA -0.878 55.661 56.400 0.231 0.000 0.852 253 E CB 1.950 31.725 29.700 0.125 0.000 1.060 253 E HN 0.495 nan 8.360 nan 0.000 0.401 254 V N 3.542 123.549 119.914 0.156 0.000 2.488 254 V HA -0.024 4.096 4.120 0.000 0.000 0.277 254 V C 0.620 176.726 176.094 0.020 0.000 1.046 254 V CA -0.078 62.253 62.300 0.052 0.000 0.986 254 V CB 0.996 32.817 31.823 -0.004 0.000 0.989 254 V HN 0.895 nan 8.190 nan 0.000 0.475 255 D N 2.824 123.218 120.400 -0.011 0.000 2.269 255 D HA 0.252 4.893 4.640 0.000 0.000 0.220 255 D C 0.720 177.051 176.300 0.052 0.000 0.962 255 D CA 1.607 55.656 54.000 0.081 0.000 0.884 255 D CB 0.981 41.861 40.800 0.135 0.000 1.023 255 D HN 0.726 nan 8.370 nan 0.000 0.484 256 G N -0.825 107.902 108.800 -0.122 0.000 2.428 256 G HA2 0.470 4.430 3.960 0.000 0.000 0.305 256 G HA3 0.470 4.430 3.960 0.000 0.000 0.305 256 G C -1.921 172.633 174.900 -0.576 0.000 1.260 256 G CA -0.677 44.066 45.100 -0.596 0.000 0.853 256 G HN 0.100 nan 8.290 nan 0.000 0.480 257 L N 0.436 121.179 121.223 -0.801 0.000 2.409 257 L HA 0.579 4.920 4.340 0.000 0.000 0.272 257 L C -0.566 176.138 176.870 -0.275 0.000 0.980 257 L CA -0.529 54.050 54.840 -0.435 0.000 0.826 257 L CB 2.201 44.040 42.059 -0.367 0.000 1.268 257 L HN 0.320 nan 8.230 nan 0.000 0.407 258 L N 3.305 124.503 121.223 -0.041 0.000 2.289 258 L HA 0.508 4.848 4.340 0.000 0.000 0.285 258 L C -1.073 175.848 176.870 0.085 0.000 1.049 258 L CA -0.260 54.712 54.840 0.220 0.000 0.804 258 L CB 1.158 43.478 42.059 0.435 0.000 1.195 258 L HN 0.416 nan 8.230 nan 0.000 0.428 259 F N 2.595 122.711 119.950 0.276 0.000 2.426 259 F HA 0.412 4.939 4.527 0.000 0.000 0.348 259 F C -0.442 175.689 175.800 0.552 0.000 1.124 259 F CA -0.528 57.728 58.000 0.427 0.000 1.008 259 F CB 1.039 40.196 39.000 0.262 0.000 1.139 259 F HN 0.233 nan 8.300 nan 0.000 0.452 260 Y N 1.100 121.806 120.300 0.677 0.000 2.341 260 Y HA 0.265 4.816 4.550 0.000 0.000 0.338 260 Y C 0.009 175.928 175.900 0.031 0.000 0.965 260 Y CA -0.988 57.340 58.100 0.379 0.000 1.108 260 Y CB 1.174 39.797 38.460 0.272 0.000 1.180 260 Y HN 0.539 nan 8.280 nan 0.000 0.458 261 H N 3.275 121.981 119.070 -0.607 0.000 2.848 261 H HA 0.110 4.666 4.556 0.000 0.000 0.317 261 H C 0.853 175.949 175.328 -0.386 0.000 1.046 261 H CA 0.252 55.644 56.048 -1.093 0.000 1.470 261 H CB 0.955 29.939 29.762 -1.298 0.000 1.483 261 H HN 0.700 nan 8.280 nan 0.000 0.548 262 K N 2.792 122.831 120.400 -0.602 0.000 2.218 262 K HA -0.205 4.115 4.320 0.000 0.000 0.205 262 K C 1.293 177.802 176.600 -0.153 0.000 1.046 262 K CA 1.691 57.803 56.287 -0.292 0.000 0.933 262 K CB 0.160 32.511 32.500 -0.248 0.000 0.728 262 K HN 0.765 nan 8.250 nan 0.000 0.454 263 Q N 0.037 119.801 119.800 -0.060 0.000 2.392 263 Q HA 0.030 4.371 4.340 0.000 0.000 0.203 263 Q C -0.175 175.916 176.000 0.151 0.000 0.917 263 Q CA 0.206 56.076 55.803 0.113 0.000 0.939 263 Q CB 0.624 29.476 28.738 0.190 0.000 1.063 263 Q HN 0.183 nan 8.270 nan 0.000 0.516 264 T N 1.486 116.124 114.554 0.140 0.000 2.888 264 T HA 0.063 4.414 4.350 0.000 0.000 0.301 264 T C 0.036 174.876 174.700 0.234 0.000 1.001 264 T CA -0.277 61.891 62.100 0.113 0.000 1.147 264 T CB 0.587 69.504 68.868 0.081 0.000 0.931 264 T HN 0.136 nan 8.240 nan 0.000 0.541 265 H N 0.774 119.877 119.070 0.055 0.000 2.326 265 H HA 0.199 4.755 4.556 0.000 0.000 0.358 265 H C -0.545 174.871 175.328 0.147 0.000 1.834 265 H CA -0.674 55.425 56.048 0.086 0.000 1.427 265 H CB 0.061 29.867 29.762 0.074 0.000 1.638 265 H HN 0.661 nan 8.280 nan 0.000 0.567 266 Y N 0.935 121.352 120.300 0.196 0.000 2.587 266 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 266 Y C -0.447 175.631 175.900 0.297 0.000 0.980 266 Y CA -0.718 57.501 58.100 0.198 0.000 1.272 266 Y CB 0.332 38.846 38.460 0.090 0.000 1.094 266 Y HN 0.478 nan 8.280 nan 0.000 0.503 267 S N 6.715 122.424 115.700 0.015 0.000 2.429 267 S HA 0.592 5.062 4.470 0.000 0.000 0.302 267 S C -2.991 171.614 174.600 0.008 0.000 1.115 267 S CA -1.842 56.427 58.200 0.116 0.000 1.095 267 S CB 1.364 64.616 63.200 0.086 0.000 0.987 267 S HN 0.424 nan 8.310 nan 0.000 0.474 268 P HA 0.457 nan 4.420 nan 0.000 0.265 268 P C 0.849 178.189 177.300 0.066 0.000 1.193 268 P CA 1.168 64.368 63.100 0.167 0.000 0.765 268 P CB 0.226 32.069 31.700 0.238 0.000 0.823 269 G N 1.833 110.660 108.800 0.044 0.000 2.549 269 G HA2 -0.012 3.949 3.960 0.000 0.000 0.404 269 G HA3 -0.012 3.949 3.960 0.000 0.000 0.404 269 G C -0.708 174.184 174.900 -0.014 0.000 1.292 269 G CA -0.368 44.742 45.100 0.017 0.000 0.935 269 G HN 0.620 nan 8.290 nan 0.000 0.512 270 S N -1.067 114.624 115.700 -0.015 0.000 2.565 270 S HA 0.725 5.195 4.470 0.000 0.000 0.274 270 S C 0.229 174.818 174.600 -0.019 0.000 1.309 270 S CA 0.620 58.804 58.200 -0.025 0.000 1.043 270 S CB 1.881 65.068 63.200 -0.021 0.000 0.939 270 S HN 1.856 nan 8.310 nan 0.000 0.504 271 T N 0.629 115.171 114.554 -0.021 0.000 2.883 271 T HA 0.578 4.928 4.350 0.000 0.000 0.301 271 T C -2.567 172.146 174.700 0.022 0.000 1.158 271 T CA -1.896 60.202 62.100 -0.004 0.000 1.007 271 T CB 1.516 70.374 68.868 -0.016 0.000 1.186 271 T HN 0.293 nan 8.240 nan 0.000 0.499 272 P HA 0.200 nan 4.420 nan 0.000 0.227 272 P C 1.202 178.611 177.300 0.182 0.000 1.161 272 P CA 0.232 63.389 63.100 0.096 0.000 0.788 272 P CB 0.067 31.816 31.700 0.082 0.000 0.822 273 L N -0.968 120.325 121.223 0.115 0.000 2.622 273 L HA 0.029 4.369 4.340 0.000 0.000 0.233 273 L C 0.890 177.849 176.870 0.148 0.000 1.156 273 L CA 0.692 55.595 54.840 0.105 0.000 0.866 273 L CB -0.600 41.427 42.059 -0.052 0.000 0.980 273 L HN -0.108 nan 8.230 nan 0.000 0.448 274 V N -1.530 118.482 119.914 0.164 0.000 2.733 274 V HA 0.899 5.019 4.120 0.000 0.000 0.306 274 V C -0.224 175.969 176.094 0.165 0.000 1.084 274 V CA -0.204 62.174 62.300 0.130 0.000 0.905 274 V CB 1.641 33.227 31.823 -0.395 0.000 1.010 274 V HN 0.032 nan 8.190 nan 0.000 0.424 275 G N 5.230 114.197 108.800 0.279 0.000 2.537 275 G HA2 0.673 4.633 3.960 0.000 0.000 0.308 275 G HA3 0.673 4.633 3.960 0.000 0.000 0.308 275 G C -1.703 173.408 174.900 0.353 0.000 1.237 275 G CA -0.749 44.478 45.100 0.212 0.000 0.968 275 G HN 1.080 nan 8.290 nan 0.000 0.481 276 W N 1.776 123.089 121.300 0.022 0.000 2.883 276 W HA 0.732 5.392 4.660 0.000 0.000 0.335 276 W C -2.215 174.343 176.519 0.065 0.000 1.083 276 W CA -0.782 56.559 57.345 -0.006 0.000 1.233 276 W CB 1.562 30.843 29.460 -0.298 0.000 1.412 276 W HN 0.405 nan 8.180 nan 0.000 0.490 277 L N 5.536 126.463 121.223 -0.494 0.000 2.424 277 L HA 0.537 4.878 4.340 0.000 0.000 0.258 277 L C 0.078 176.529 176.870 -0.698 0.000 0.995 277 L CA -1.238 53.403 54.840 -0.331 0.000 0.821 277 L CB 2.236 44.264 42.059 -0.051 0.000 1.383 277 L HN 0.348 nan 8.230 nan 0.000 0.410 278 R N 1.320 121.564 120.500 -0.427 0.000 2.500 278 R HA 0.302 4.642 4.340 0.000 0.000 0.275 278 R C -1.847 174.194 176.300 -0.432 0.000 1.051 278 R CA -2.074 53.749 56.100 -0.461 0.000 1.088 278 R CB 0.590 30.653 30.300 -0.395 0.000 1.063 278 R HN 0.254 nan 8.270 nan 0.000 0.511 279 P HA -0.196 nan 4.420 nan 0.000 0.216 279 P C 1.103 178.363 177.300 -0.067 0.000 1.154 279 P CA 1.698 64.730 63.100 -0.113 0.000 0.865 279 P CB -0.167 31.530 31.700 -0.005 0.000 0.789 280 Y N -2.354 117.955 120.300 0.015 0.000 2.373 280 Y HA 0.059 4.610 4.550 0.000 0.000 0.293 280 Y C 2.041 177.954 175.900 0.022 0.000 1.129 280 Y CA 0.631 58.742 58.100 0.019 0.000 1.226 280 Y CB -1.759 36.714 38.460 0.022 0.000 1.000 280 Y HN -0.162 nan 8.280 nan 0.000 0.549 281 M N -0.085 119.274 119.600 -0.403 0.000 2.460 281 M HA -0.103 4.377 4.480 0.000 0.000 0.263 281 M C 1.819 178.083 176.300 -0.060 0.000 1.071 281 M CA 0.730 55.924 55.300 -0.177 0.000 1.096 281 M CB -0.165 32.289 32.600 -0.243 0.000 1.408 281 M HN 0.301 nan 8.290 nan 0.000 0.463 282 V N -0.195 119.687 119.914 -0.054 0.000 2.346 282 V HA -0.155 3.966 4.120 0.000 0.000 0.244 282 V C 1.975 178.073 176.094 0.006 0.000 1.037 282 V CA 2.044 64.339 62.300 -0.010 0.000 1.029 282 V CB -0.162 31.680 31.823 0.032 0.000 0.663 282 V HN 0.519 nan 8.190 nan 0.000 0.454 283 S N 0.607 116.321 115.700 0.023 0.000 2.786 283 S HA -0.022 4.449 4.470 0.000 0.000 0.223 283 S C 0.552 175.165 174.600 0.022 0.000 0.956 283 S CA 0.668 58.883 58.200 0.025 0.000 0.961 283 S CB -0.455 62.765 63.200 0.034 0.000 0.784 283 S HN 0.873 nan 8.310 nan 0.000 0.519 284 D N -1.696 118.714 120.400 0.017 0.000 2.567 284 D HA 0.161 4.801 4.640 0.000 0.000 0.268 284 D C 0.502 176.798 176.300 -0.006 0.000 1.448 284 D CA -0.347 53.659 54.000 0.010 0.000 0.811 284 D CB -0.164 40.653 40.800 0.028 0.000 1.192 284 D HN 0.236 nan 8.370 nan 0.000 0.488 285 V N -0.038 119.865 119.914 -0.017 0.000 3.562 285 V HA 0.329 4.450 4.120 0.000 0.000 0.270 285 V C 1.196 177.259 176.094 -0.052 0.000 1.418 285 V CA 0.430 62.710 62.300 -0.033 0.000 1.033 285 V CB 0.536 32.337 31.823 -0.036 0.000 0.820 285 V HN 0.239 nan 8.190 nan 0.000 0.441 286 L N -0.808 120.390 121.223 -0.042 0.000 3.609 286 L HA 0.741 5.081 4.340 0.000 0.000 0.177 286 L C 0.845 177.705 176.870 -0.018 0.000 1.172 286 L CA 0.540 55.355 54.840 -0.042 0.000 0.849 286 L CB 0.393 42.421 42.059 -0.051 0.000 1.539 286 L HN 0.205 nan 8.230 nan 0.000 0.623 287 G N 0.697 109.493 108.800 -0.005 0.000 2.509 287 G HA2 0.446 4.406 3.960 0.000 0.000 0.216 287 G HA3 0.446 4.406 3.960 0.000 0.000 0.216 287 G C -1.505 173.401 174.900 0.010 0.000 3.092 287 G CA -0.357 44.744 45.100 0.002 0.000 0.700 287 G HN 0.003 nan 8.290 nan 0.000 0.451 288 V N 0.658 120.579 119.914 0.013 0.000 3.232 288 V HA 0.880 5.000 4.120 0.000 0.000 0.303 288 V C 0.832 176.936 176.094 0.015 0.000 1.311 288 V CA -0.455 61.855 62.300 0.016 0.000 1.061 288 V CB 1.846 33.682 31.823 0.023 0.000 1.085 288 V HN 1.728 nan 8.190 nan 0.000 0.447 289 A N 0.842 123.670 122.820 0.013 0.000 2.507 289 A HA 0.456 4.776 4.320 0.000 0.000 0.235 289 A C 0.203 177.797 177.584 0.017 0.000 1.070 289 A CA 0.386 52.430 52.037 0.012 0.000 0.768 289 A CB 0.234 19.239 19.000 0.007 0.000 1.011 289 A HN 1.351 nan 8.150 nan 0.000 0.502 290 V N 1.834 121.758 119.914 0.017 0.000 2.925 290 V HA 0.136 4.256 4.120 0.000 0.000 0.361 290 V C -1.909 174.199 176.094 0.023 0.000 1.361 290 V CA -0.120 62.195 62.300 0.026 0.000 1.184 290 V CB 0.070 31.910 31.823 0.028 0.000 1.245 290 V HN 0.819 nan 8.190 nan 0.000 0.575 291 P HA 0.249 nan 4.420 nan 0.000 0.214 291 P C 1.781 179.092 177.300 0.018 0.000 1.144 291 P CA 1.312 64.420 63.100 0.014 0.000 0.884 291 P CB 0.411 32.114 31.700 0.006 0.000 0.784 292 A N 0.207 123.038 122.820 0.018 0.000 1.824 292 A HA 0.181 4.501 4.320 0.000 0.000 0.215 292 A C 2.219 179.824 177.584 0.036 0.000 1.244 292 A CA 1.807 53.857 52.037 0.021 0.000 0.604 292 A CB -1.596 17.412 19.000 0.014 0.000 0.900 292 A HN 0.250 nan 8.150 nan 0.000 0.455 293 G N -1.347 107.482 108.800 0.049 0.000 3.159 293 G HA2 0.362 4.322 3.960 0.000 0.000 0.232 293 G HA3 0.362 4.322 3.960 0.000 0.000 0.232 293 G C -2.112 172.840 174.900 0.086 0.000 1.116 293 G CA 0.129 45.269 45.100 0.067 0.000 0.767 293 G HN 0.508 nan 8.290 nan 0.000 0.547 294 P HA 0.474 nan 4.420 nan 0.000 0.253 294 P C -0.821 176.562 177.300 0.139 0.000 1.667 294 P CA -0.168 63.017 63.100 0.142 0.000 1.118 294 P CB 0.785 32.553 31.700 0.115 0.000 1.595 295 L N 1.328 122.627 121.223 0.128 0.000 2.410 295 L HA 0.439 4.779 4.340 0.000 0.000 0.270 295 L C 0.312 177.102 176.870 -0.133 0.000 0.983 295 L CA -0.821 54.028 54.840 0.015 0.000 0.822 295 L CB 1.854 43.913 42.059 -0.000 0.000 1.285 295 L HN -0.008 nan 8.230 nan 0.000 0.409 296 T N 1.604 115.912 114.554 -0.411 0.000 2.866 296 T HA 0.128 4.478 4.350 0.000 0.000 0.293 296 T C 0.823 175.309 174.700 -0.357 0.000 1.005 296 T CA 0.631 62.233 62.100 -0.830 0.000 1.162 296 T CB -0.036 68.435 68.868 -0.662 0.000 0.968 296 T HN 0.992 nan 8.240 nan 0.000 0.530 348 S N 2.736 118.386 115.700 -0.083 0.000 2.625 348 S HA 0.373 4.843 4.470 0.000 0.000 0.258 348 S C -0.079 174.429 174.600 -0.154 0.000 1.256 348 S CA -0.572 57.498 58.200 -0.217 0.000 0.983 348 S CB 0.055 63.109 63.200 -0.243 0.000 1.032 348 S HN 0.843 nan 8.310 nan 0.000 0.572 349 H N -0.505 118.555 119.070 -0.016 0.000 2.970 349 H HA 0.488 5.044 4.556 0.000 0.000 0.315 349 H C -1.410 173.900 175.328 -0.030 0.000 0.992 349 H CA -0.825 55.209 56.048 -0.023 0.000 1.363 349 H CB 0.199 29.947 29.762 -0.023 0.000 1.532 349 H HN 0.408 nan 8.280 nan 0.000 0.514 350 S N 3.555 119.285 115.700 0.051 0.000 2.422 350 S HA 0.336 4.806 4.470 0.000 0.000 0.298 350 S C -1.891 172.700 174.600 -0.015 0.000 1.118 350 S CA -1.094 57.115 58.200 0.015 0.000 1.083 350 S CB 1.427 64.621 63.200 -0.010 0.000 0.971 350 S HN 0.639 nan 8.310 nan 0.000 0.478 351 P HA 0.362 nan 4.420 nan 0.000 0.303 351 P C -1.517 175.646 177.300 -0.228 0.000 1.524 351 P CA -0.229 62.800 63.100 -0.118 0.000 1.267 351 P CB -0.052 31.610 31.700 -0.065 0.000 1.596 352 D N 0.432 120.729 120.400 -0.172 0.000 2.425 352 D HA 0.357 4.998 4.640 0.000 0.000 0.240 352 D C -0.482 175.792 176.300 -0.044 0.000 1.080 352 D CA -0.586 53.338 54.000 -0.126 0.000 0.836 352 D CB 0.495 41.285 40.800 -0.016 0.000 1.125 352 D HN 0.121 nan 8.370 nan 0.000 0.525 353 H N -0.160 118.917 119.070 0.011 0.000 2.481 353 H HA 0.651 5.207 4.556 0.000 0.000 0.333 353 H C -2.534 172.798 175.328 0.008 0.000 1.066 353 H CA -2.921 53.133 56.048 0.009 0.000 1.209 353 H CB -0.076 29.691 29.762 0.009 0.000 1.445 353 H HN 0.230 nan 8.280 nan 0.000 0.488 354 P HA 0.317 nan 4.420 nan 0.000 0.288 354 P C 1.081 178.398 177.300 0.028 0.000 1.267 354 P CA -0.630 62.509 63.100 0.064 0.000 0.815 354 P CB 1.767 33.496 31.700 0.049 0.000 0.989 355 G N 0.017 108.826 108.800 0.014 0.000 2.404 355 G HA2 -0.169 3.791 3.960 0.000 0.000 0.213 355 G HA3 -0.169 3.791 3.960 0.000 0.000 0.213 355 G C 1.477 176.378 174.900 0.002 0.000 1.189 355 G CA 0.513 45.612 45.100 -0.002 0.000 0.796 355 G HN 0.565 nan 8.290 nan 0.000 0.532 356 C N -0.944 118.360 119.300 0.008 0.000 2.436 356 C HA 0.219 4.679 4.460 0.000 0.000 0.277 356 C C 1.711 176.706 174.990 0.007 0.000 1.241 356 C CA 0.899 59.920 59.018 0.006 0.000 1.721 356 C CB -0.900 26.845 27.740 0.008 0.000 2.043 356 C HN 0.538 nan 8.230 nan 0.000 0.472 357 L N -1.151 120.079 121.223 0.012 0.000 3.610 357 L HA -0.164 4.176 4.340 0.000 0.000 0.425 357 L C 0.281 177.157 176.870 0.010 0.000 1.254 357 L CA -0.229 54.618 54.840 0.013 0.000 0.874 357 L CB -0.891 41.174 42.059 0.010 0.000 1.932 357 L HN 0.371 nan 8.230 nan 0.000 0.790 358 M N -0.715 118.891 119.600 0.010 0.000 1.917 358 M HA 0.236 4.717 4.480 0.000 0.000 0.208 358 M C 0.949 177.254 176.300 0.009 0.000 1.215 358 M CA -0.047 55.258 55.300 0.008 0.000 0.944 358 M CB -0.048 32.556 32.600 0.007 0.000 1.225 358 M HN 0.237 nan 8.290 nan 0.000 0.519 359 E N 1.548 121.752 120.200 0.007 0.000 2.414 359 E HA -0.026 4.324 4.350 0.000 0.000 0.263 359 E C -0.194 176.411 176.600 0.008 0.000 1.000 359 E CA -0.307 56.097 56.400 0.007 0.000 0.914 359 E CB 0.494 30.197 29.700 0.006 0.000 0.948 359 E HN 0.322 nan 8.360 nan 0.000 0.444 360 N N 0.000 118.705 118.700 0.008 0.000 1.763 360 N HA 0.000 4.740 4.740 0.000 0.000 0.220 360 N CA 0.000 53.055 53.050 0.009 0.000 0.885 360 N CB 0.000 38.491 38.487 0.007 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667