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 1ux2_1_C DATA FIRST_RESID -1 DATA SEQUENCE VEFDRADILY NIRQTSRPDV IPTQRDRPVA VSVSLKFINI LEVNEITNEV DATA SEQUENCE DVVFWQQTTW SDRTLAWNSS HSPDQVSVPI SSLWVPDLAA YNAISKPEVL DATA SEQUENCE TPQLARVVSD GEVLYMPSIR QRFScDVSGV DTESGATcRI KIGSWTHHSR DATA SEQUENCE EISVDPTTEN SDDSEYFSQY SRFEILDVTQ KKNSVTYSCC PEAYEDVEVS DATA SEQUENCE LNFRKKG 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 -1 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.073 176.094 -0.035 0.000 1.182 -1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 -1 V CB 0.000 31.841 31.823 0.030 0.000 1.184 0 E N 2.428 122.588 120.200 -0.066 0.000 2.001 0 E HA -0.015 4.336 4.350 0.001 0.000 0.195 0 E C -0.160 176.214 176.600 -0.376 0.000 1.002 0 E CA 1.582 57.804 56.400 -0.298 0.000 0.819 0 E CB 0.181 29.639 29.700 -0.404 0.000 0.769 0 E HN 0.545 nan 8.360 nan 0.000 0.454 1 F N 1.761 121.748 119.950 0.062 0.000 2.426 1 F HA 0.148 4.676 4.527 0.000 0.000 0.348 1 F C 0.247 176.036 175.800 -0.017 0.000 1.124 1 F CA -1.393 56.610 58.000 0.004 0.000 1.008 1 F CB 0.931 39.913 39.000 -0.031 0.000 1.139 1 F HN -0.066 nan 8.300 nan 0.000 0.452 2 D N 1.616 122.094 120.400 0.130 0.000 2.414 2 D HA 0.194 4.834 4.640 0.001 0.000 0.251 2 D C 1.079 177.383 176.300 0.007 0.000 1.252 2 D CA -0.528 53.508 54.000 0.060 0.000 0.999 2 D CB 0.646 41.463 40.800 0.028 0.000 1.093 2 D HN 0.455 nan 8.370 nan 0.000 0.515 3 R N -0.504 119.985 120.500 -0.019 0.000 2.120 3 R HA -0.058 4.282 4.340 0.001 0.000 0.234 3 R C 2.056 178.310 176.300 -0.077 0.000 1.123 3 R CA 1.372 57.431 56.100 -0.069 0.000 0.975 3 R CB -0.472 29.805 30.300 -0.040 0.000 0.866 3 R HN 0.588 nan 8.270 nan 0.000 0.446 4 A N 1.346 124.143 122.820 -0.039 0.000 1.933 4 A HA -0.179 4.141 4.320 0.001 0.000 0.218 4 A C 1.459 179.036 177.584 -0.012 0.000 1.175 4 A CA 1.666 53.687 52.037 -0.028 0.000 0.628 4 A CB -0.249 18.734 19.000 -0.028 0.000 0.814 4 A HN 0.151 nan 8.150 nan 0.000 0.444 5 D N 0.073 120.467 120.400 -0.010 0.000 2.117 5 D HA -0.087 4.553 4.640 0.001 0.000 0.198 5 D C 1.882 178.128 176.300 -0.089 0.000 0.982 5 D CA 1.100 55.115 54.000 0.025 0.000 0.828 5 D CB -0.345 40.539 40.800 0.139 0.000 0.967 5 D HN 0.522 nan 8.370 nan 0.000 0.464 6 I N 0.474 120.891 120.570 -0.256 0.000 2.179 6 I HA -0.241 3.929 4.170 0.001 0.000 0.242 6 I C 2.385 178.284 176.117 -0.362 0.000 1.088 6 I CA 0.762 61.737 61.300 -0.542 0.000 1.357 6 I CB -0.165 37.309 38.000 -0.877 0.000 1.051 6 I HN -0.053 nan 8.210 nan 0.000 0.409 7 L N -0.686 120.406 121.223 -0.218 0.000 2.093 7 L HA -0.246 4.095 4.340 0.001 0.000 0.208 7 L C 2.620 179.455 176.870 -0.058 0.000 1.085 7 L CA 1.356 56.120 54.840 -0.127 0.000 0.755 7 L CB -0.667 41.346 42.059 -0.078 0.000 0.904 7 L HN 0.240 nan 8.230 nan 0.000 0.435 8 Y N 1.066 121.288 120.300 -0.129 0.000 2.145 8 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 8 Y C 2.472 178.313 175.900 -0.099 0.000 1.145 8 Y CA 1.726 59.770 58.100 -0.093 0.000 1.148 8 Y CB -0.224 38.193 38.460 -0.073 0.000 0.981 8 Y HN 0.216 nan 8.280 nan 0.000 0.507 9 N N 0.655 119.267 118.700 -0.146 0.000 2.120 9 N HA -0.200 4.540 4.740 0.001 0.000 0.188 9 N C 2.010 177.393 175.510 -0.212 0.000 1.024 9 N CA 1.999 54.914 53.050 -0.225 0.000 0.852 9 N CB -0.547 37.817 38.487 -0.205 0.000 1.003 9 N HN 0.458 nan 8.380 nan 0.000 0.424 10 I N 0.804 121.269 120.570 -0.176 0.000 2.142 10 I HA -0.229 3.941 4.170 0.001 0.000 0.240 10 I C 2.637 178.687 176.117 -0.112 0.000 1.078 10 I CA 0.981 62.214 61.300 -0.112 0.000 1.343 10 I CB -0.177 37.767 38.000 -0.093 0.000 1.046 10 I HN 0.105 nan 8.210 nan 0.000 0.405 11 R N 0.437 120.854 120.500 -0.139 0.000 2.096 11 R HA -0.173 4.167 4.340 0.001 0.000 0.235 11 R C 2.273 178.474 176.300 -0.166 0.000 1.127 11 R CA 1.209 57.234 56.100 -0.126 0.000 0.968 11 R CB 0.019 30.256 30.300 -0.105 0.000 0.861 11 R HN 0.392 nan 8.270 nan 0.000 0.440 12 Q N -0.903 118.727 119.800 -0.285 0.000 2.230 12 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 12 Q C 1.611 177.513 176.000 -0.163 0.000 0.963 12 Q CA 1.899 57.532 55.803 -0.283 0.000 0.866 12 Q CB 0.365 28.807 28.738 -0.492 0.000 0.931 12 Q HN 0.502 nan 8.270 nan 0.000 0.452 13 T N -4.846 109.630 114.554 -0.131 0.000 3.016 13 T HA 0.168 4.519 4.350 0.001 0.000 0.271 13 T C 0.754 175.432 174.700 -0.036 0.000 0.968 13 T CA -0.075 61.980 62.100 -0.076 0.000 0.891 13 T CB 0.308 69.133 68.868 -0.072 0.000 1.149 13 T HN -0.015 nan 8.240 nan 0.000 0.524 14 S N 1.622 117.304 115.700 -0.030 0.000 2.510 14 S HA 0.390 4.860 4.470 0.001 0.000 0.279 14 S C -0.111 174.504 174.600 0.025 0.000 1.284 14 S CA -0.615 57.594 58.200 0.015 0.000 1.059 14 S CB 0.099 63.317 63.200 0.029 0.000 0.901 14 S HN 0.439 nan 8.310 nan 0.000 0.491 15 R N 5.327 125.855 120.500 0.047 0.000 2.346 15 R HA 0.303 4.643 4.340 0.001 0.000 0.309 15 R C -1.952 174.417 176.300 0.115 0.000 1.119 15 R CA -1.844 54.289 56.100 0.054 0.000 1.112 15 R CB 0.922 31.241 30.300 0.031 0.000 1.132 15 R HN 0.482 nan 8.270 nan 0.000 0.538 16 P HA -0.089 nan 4.420 nan 0.000 0.226 16 P C -0.019 177.434 177.300 0.255 0.000 1.153 16 P CA 0.923 64.132 63.100 0.180 0.000 0.777 16 P CB 0.397 32.149 31.700 0.087 0.000 0.794 17 D N -1.136 119.382 120.400 0.197 0.000 2.339 17 D HA 0.064 4.704 4.640 0.001 0.000 0.217 17 D C 0.075 176.519 176.300 0.240 0.000 1.050 17 D CA 0.364 54.495 54.000 0.219 0.000 0.856 17 D CB 0.637 41.510 40.800 0.121 0.000 0.922 17 D HN 0.043 nan 8.370 nan 0.000 0.518 18 V N 2.315 122.328 119.914 0.165 0.000 2.347 18 V HA 0.237 4.358 4.120 0.001 0.000 0.280 18 V C 0.458 176.307 176.094 -0.409 0.000 1.021 18 V CA -0.967 61.312 62.300 -0.035 0.000 0.847 18 V CB 2.127 33.923 31.823 -0.044 0.000 0.990 18 V HN 0.003 nan 8.190 nan 0.000 0.444 19 I N 8.149 128.349 120.570 -0.616 0.000 2.668 19 I HA 0.188 4.358 4.170 0.001 0.000 0.285 19 I C -1.315 174.294 176.117 -0.846 0.000 1.168 19 I CA -1.358 59.153 61.300 -1.315 0.000 1.424 19 I CB 1.424 38.902 38.000 -0.870 0.000 1.377 19 I HN 0.501 nan 8.210 nan 0.000 0.560 20 P HA 0.053 nan 4.420 nan 0.000 0.228 20 P C -0.321 176.799 177.300 -0.301 0.000 1.748 20 P CA -0.307 62.541 63.100 -0.420 0.000 0.909 20 P CB -1.127 30.420 31.700 -0.255 0.000 1.882 21 T N -1.825 112.551 114.554 -0.296 0.000 2.926 21 T HA 0.201 4.551 4.350 0.001 0.000 0.307 21 T C 0.103 174.733 174.700 -0.116 0.000 1.059 21 T CA -0.365 61.618 62.100 -0.194 0.000 1.122 21 T CB 1.151 69.913 68.868 -0.177 0.000 0.972 21 T HN 0.207 nan 8.240 nan 0.000 0.545 22 Q N 0.460 120.212 119.800 -0.081 0.000 2.375 22 Q HA 0.380 4.720 4.340 0.001 0.000 0.271 22 Q C -0.100 175.878 176.000 -0.038 0.000 1.074 22 Q CA -1.036 54.737 55.803 -0.051 0.000 0.808 22 Q CB 1.824 30.541 28.738 -0.036 0.000 1.327 22 Q HN 0.743 nan 8.270 nan 0.000 0.441 23 R N 1.511 121.993 120.500 -0.029 0.000 3.538 23 R HA -0.278 4.063 4.340 0.001 0.000 0.252 23 R C -0.581 175.707 176.300 -0.019 0.000 1.050 23 R CA 1.069 57.157 56.100 -0.020 0.000 0.699 23 R CB -1.275 29.016 30.300 -0.014 0.000 1.066 23 R HN 0.835 nan 8.270 nan 0.000 0.477 24 D N -1.185 119.199 120.400 -0.027 0.000 2.911 24 D HA -0.200 4.441 4.640 0.001 0.000 0.227 24 D C -0.495 175.794 176.300 -0.018 0.000 1.164 24 D CA 1.447 55.433 54.000 -0.023 0.000 0.782 24 D CB -0.164 40.629 40.800 -0.011 0.000 1.094 24 D HN 0.451 nan 8.370 nan 0.000 0.425 25 R N 0.367 120.852 120.500 -0.024 0.000 2.500 25 R HA 0.523 4.863 4.340 0.001 0.000 0.277 25 R C -2.135 174.146 176.300 -0.032 0.000 1.026 25 R CA -1.559 54.530 56.100 -0.018 0.000 1.058 25 R CB 0.592 30.884 30.300 -0.013 0.000 1.078 25 R HN 0.078 nan 8.270 nan 0.000 0.509 26 P HA 0.014 nan 4.420 nan 0.000 0.272 26 P C -0.285 176.994 177.300 -0.035 0.000 1.223 26 P CA -0.244 62.835 63.100 -0.035 0.000 0.784 26 P CB 0.579 32.277 31.700 -0.004 0.000 0.923 27 V N 2.155 122.027 119.914 -0.069 0.000 2.446 27 V HA 0.164 4.284 4.120 0.001 0.000 0.276 27 V C 1.118 177.244 176.094 0.054 0.000 1.030 27 V CA -0.081 62.203 62.300 -0.027 0.000 1.033 27 V CB -0.187 31.570 31.823 -0.111 0.000 0.993 27 V HN 0.677 nan 8.190 nan 0.000 0.477 28 A N 6.258 129.133 122.820 0.092 0.000 2.376 28 A HA 0.542 4.862 4.320 0.001 0.000 0.298 28 A C -0.207 177.488 177.584 0.185 0.000 1.271 28 A CA -0.264 51.840 52.037 0.113 0.000 0.926 28 A CB -0.022 19.032 19.000 0.089 0.000 1.141 28 A HN 0.666 nan 8.150 nan 0.000 0.539 29 V N 3.280 123.302 119.914 0.181 0.000 2.370 29 V HA 0.284 4.405 4.120 0.001 0.000 0.279 29 V C 0.518 176.722 176.094 0.183 0.000 1.029 29 V CA -0.276 62.164 62.300 0.234 0.000 0.870 29 V CB 1.358 33.286 31.823 0.174 0.000 0.984 29 V HN 0.823 nan 8.190 nan 0.000 0.451 30 S N 3.947 119.769 115.700 0.203 0.000 2.499 30 S HA 0.657 5.127 4.470 0.001 0.000 0.279 30 S C -0.298 174.390 174.600 0.148 0.000 1.219 30 S CA -0.466 57.822 58.200 0.146 0.000 1.062 30 S CB 1.461 64.738 63.200 0.128 0.000 0.978 30 S HN 0.497 nan 8.310 nan 0.000 0.489 31 V N 2.648 122.624 119.914 0.103 0.000 2.577 31 V HA 0.675 4.796 4.120 0.001 0.000 0.303 31 V C -0.329 175.797 176.094 0.053 0.000 1.042 31 V CA -0.549 61.802 62.300 0.085 0.000 0.872 31 V CB 1.923 33.782 31.823 0.061 0.000 0.998 31 V HN 0.770 nan 8.190 nan 0.000 0.423 32 S N 4.960 120.691 115.700 0.053 0.000 2.619 32 S HA 0.690 5.160 4.470 0.001 0.000 0.280 32 S C -1.044 173.556 174.600 0.001 0.000 1.150 32 S CA -0.532 57.684 58.200 0.028 0.000 0.978 32 S CB 0.890 64.126 63.200 0.061 0.000 1.041 32 S HN 0.595 nan 8.310 nan 0.000 0.485 33 L N 4.601 125.759 121.223 -0.109 0.000 2.292 33 L HA 0.571 4.912 4.340 0.001 0.000 0.284 33 L C -0.138 176.563 176.870 -0.282 0.000 1.065 33 L CA -0.756 53.919 54.840 -0.274 0.000 0.806 33 L CB 0.859 42.495 42.059 -0.705 0.000 1.175 33 L HN 0.400 nan 8.230 nan 0.000 0.431 34 K N 4.156 124.451 120.400 -0.175 0.000 2.367 34 K HA 0.415 4.735 4.320 0.001 0.000 0.263 34 K C -0.750 175.709 176.600 -0.236 0.000 1.000 34 K CA -0.463 55.763 56.287 -0.103 0.000 0.891 34 K CB 1.205 33.762 32.500 0.096 0.000 1.117 34 K HN 0.189 nan 8.250 nan 0.000 0.443 35 F N 3.190 123.168 119.950 0.046 0.000 2.456 35 F HA 0.095 4.622 4.527 0.000 0.000 0.358 35 F C 1.695 177.602 175.800 0.179 0.000 1.095 35 F CA -0.238 57.836 58.000 0.124 0.000 1.216 35 F CB 0.479 39.521 39.000 0.070 0.000 1.125 35 F HN 0.346 nan 8.300 nan 0.000 0.549 36 I N 0.989 121.715 120.570 0.259 0.000 3.565 36 I HA 0.125 4.296 4.170 0.001 0.000 0.287 36 I C 0.384 176.408 176.117 -0.156 0.000 1.193 36 I CA 0.649 61.942 61.300 -0.012 0.000 1.402 36 I CB -0.406 37.496 38.000 -0.164 0.000 1.284 36 I HN 0.478 nan 8.210 nan 0.000 0.454 37 N N 0.217 118.943 118.700 0.043 0.000 2.484 37 N HA 0.472 5.212 4.740 0.001 0.000 0.269 37 N C -1.503 174.136 175.510 0.216 0.000 1.237 37 N CA -0.334 52.663 53.050 -0.088 0.000 0.838 37 N CB 3.017 41.451 38.487 -0.088 0.000 1.593 37 N HN -0.156 nan 8.380 nan 0.000 0.485 38 I N 3.027 123.734 120.570 0.229 0.000 2.411 38 I HA 0.292 4.463 4.170 0.001 0.000 0.284 38 I C 1.103 177.320 176.117 0.167 0.000 1.012 38 I CA -0.315 61.040 61.300 0.091 0.000 1.119 38 I CB 1.737 39.646 38.000 -0.152 0.000 1.261 38 I HN 0.431 nan 8.210 nan 0.000 0.448 39 L N 4.256 125.547 121.223 0.113 0.000 2.316 39 L HA 0.344 4.685 4.340 0.001 0.000 0.207 39 L C 0.627 177.618 176.870 0.202 0.000 1.070 39 L CA 0.617 55.552 54.840 0.159 0.000 0.820 39 L CB 0.312 42.432 42.059 0.102 0.000 0.992 39 L HN 0.573 nan 8.230 nan 0.000 0.466 40 E N -0.358 119.921 120.200 0.132 0.000 2.335 40 E HA 0.483 4.833 4.350 0.001 0.000 0.280 40 E C -1.780 174.859 176.600 0.065 0.000 0.918 40 E CA -0.305 56.183 56.400 0.147 0.000 0.765 40 E CB 3.001 32.764 29.700 0.106 0.000 1.218 40 E HN -0.273 nan 8.360 nan 0.000 0.425 41 V N 3.673 123.659 119.914 0.121 0.000 2.841 41 V HA 0.507 4.627 4.120 0.001 0.000 0.310 41 V C -0.946 175.226 176.094 0.131 0.000 1.090 41 V CA -0.846 61.501 62.300 0.078 0.000 0.930 41 V CB 2.208 34.034 31.823 0.005 0.000 1.014 41 V HN 0.627 nan 8.190 nan 0.000 0.425 42 N N 2.655 121.416 118.700 0.100 0.000 2.549 42 N HA 0.268 5.008 4.740 0.001 0.000 0.281 42 N C 0.393 175.948 175.510 0.074 0.000 1.084 42 N CA -0.307 52.795 53.050 0.088 0.000 0.862 42 N CB 2.312 40.841 38.487 0.070 0.000 1.333 42 N HN 0.823 nan 8.380 nan 0.000 0.523 43 E N 3.271 123.513 120.200 0.070 0.000 2.285 43 E HA -0.022 4.329 4.350 0.001 0.000 0.194 43 E C 1.357 177.980 176.600 0.039 0.000 0.997 43 E CA 0.547 56.977 56.400 0.050 0.000 0.845 43 E CB 0.370 30.094 29.700 0.041 0.000 0.782 43 E HN 0.570 nan 8.360 nan 0.000 0.491 44 I N 0.885 121.480 120.570 0.041 0.000 2.193 44 I HA -0.187 3.983 4.170 0.001 0.000 0.240 44 I C 2.648 178.785 176.117 0.034 0.000 1.084 44 I CA 1.676 62.996 61.300 0.033 0.000 1.365 44 I CB -1.640 36.379 38.000 0.032 0.000 1.064 44 I HN 0.198 nan 8.210 nan 0.000 0.410 45 T N -2.428 112.149 114.554 0.039 0.000 3.081 45 T HA 0.052 4.402 4.350 0.001 0.000 0.255 45 T C 0.792 175.519 174.700 0.045 0.000 1.113 45 T CA -0.052 62.071 62.100 0.039 0.000 1.082 45 T CB -0.309 68.582 68.868 0.038 0.000 0.939 45 T HN 0.250 nan 8.240 nan 0.000 0.506 46 N N 2.164 120.894 118.700 0.050 0.000 2.727 46 N HA -0.124 4.617 4.740 0.001 0.000 0.251 46 N C -1.086 174.469 175.510 0.074 0.000 1.040 46 N CA 0.814 53.900 53.050 0.059 0.000 0.712 46 N CB -1.175 37.343 38.487 0.052 0.000 0.912 46 N HN 0.765 nan 8.380 nan 0.000 0.545 47 E N -0.515 119.730 120.200 0.076 0.000 2.248 47 E HA 0.603 4.953 4.350 0.001 0.000 0.267 47 E C -0.130 176.520 176.600 0.085 0.000 0.877 47 E CA -0.992 55.457 56.400 0.082 0.000 0.759 47 E CB 2.358 32.093 29.700 0.058 0.000 1.182 47 E HN 0.143 nan 8.360 nan 0.000 0.418 48 V N -0.796 119.182 119.914 0.106 0.000 2.823 48 V HA 0.612 4.732 4.120 0.001 0.000 0.312 48 V C -0.909 175.251 176.094 0.110 0.000 1.072 48 V CA -0.853 61.490 62.300 0.072 0.000 0.937 48 V CB 2.108 33.932 31.823 0.001 0.000 1.013 48 V HN 0.600 nan 8.190 nan 0.000 0.430 49 D N 2.311 122.751 120.400 0.067 0.000 2.425 49 D HA 0.673 5.313 4.640 0.001 0.000 0.240 49 D C -1.048 175.323 176.300 0.119 0.000 1.080 49 D CA -0.055 54.000 54.000 0.091 0.000 0.836 49 D CB 1.784 42.619 40.800 0.058 0.000 1.125 49 D HN 0.585 nan 8.370 nan 0.000 0.525 50 V N 3.399 123.458 119.914 0.243 0.000 2.789 50 V HA 0.440 4.561 4.120 0.001 0.000 0.311 50 V C -0.188 176.131 176.094 0.375 0.000 1.073 50 V CA -0.894 61.596 62.300 0.316 0.000 0.921 50 V CB 2.305 34.374 31.823 0.411 0.000 1.009 50 V HN 0.352 nan 8.190 nan 0.000 0.426 51 V N 5.224 125.318 119.914 0.301 0.000 2.398 51 V HA 0.675 4.795 4.120 0.001 0.000 0.286 51 V C -0.581 175.672 176.094 0.265 0.000 1.026 51 V CA -0.403 62.002 62.300 0.174 0.000 0.868 51 V CB 1.020 32.890 31.823 0.078 0.000 0.982 51 V HN 0.793 nan 8.190 nan 0.000 0.443 52 F N 2.002 121.998 119.950 0.076 0.000 2.631 52 F HA 0.770 5.298 4.527 0.001 0.000 0.308 52 F C -1.546 174.305 175.800 0.085 0.000 1.097 52 F CA -1.515 56.443 58.000 -0.070 0.000 0.952 52 F CB 1.234 40.041 39.000 -0.322 0.000 1.307 52 F HN 0.313 nan 8.300 nan 0.000 0.450 53 W N 2.611 123.908 121.300 -0.005 0.000 2.335 53 W HA 0.413 5.073 4.660 0.000 0.000 0.306 53 W C -0.131 176.406 176.519 0.031 0.000 1.216 53 W CA -0.890 56.407 57.345 -0.081 0.000 1.237 53 W CB 1.033 30.424 29.460 -0.116 0.000 1.243 53 W HN 0.705 nan 8.180 nan 0.000 0.493 54 Q N 2.942 122.861 119.800 0.199 0.000 2.566 54 Q HA 0.068 4.408 4.340 0.001 0.000 0.221 54 Q C 0.090 176.123 176.000 0.054 0.000 1.195 54 Q CA -0.152 55.761 55.803 0.182 0.000 0.967 54 Q CB 0.447 29.299 28.738 0.189 0.000 1.337 54 Q HN 0.430 nan 8.270 nan 0.000 0.553 55 Q N 2.525 122.384 119.800 0.098 0.000 2.296 55 Q HA 0.152 4.493 4.340 0.001 0.000 0.263 55 Q C -1.150 174.914 176.000 0.106 0.000 1.026 55 Q CA 0.356 56.206 55.803 0.078 0.000 0.912 55 Q CB 0.720 29.529 28.738 0.119 0.000 1.198 55 Q HN 0.441 nan 8.270 nan 0.000 0.407 56 T N 3.395 118.034 114.554 0.142 0.000 2.841 56 T HA 0.447 4.797 4.350 0.001 0.000 0.285 56 T C -0.640 174.260 174.700 0.333 0.000 0.991 56 T CA -0.719 61.552 62.100 0.284 0.000 0.966 56 T CB 1.510 70.614 68.868 0.392 0.000 0.962 56 T HN 0.664 nan 8.240 nan 0.000 0.438 57 T N 0.439 115.193 114.554 0.332 0.000 2.893 57 T HA 0.867 5.217 4.350 0.001 0.000 0.291 57 T C -1.216 173.745 174.700 0.434 0.000 1.028 57 T CA -0.988 61.233 62.100 0.203 0.000 0.995 57 T CB 1.663 70.571 68.868 0.067 0.000 1.051 57 T HN 0.913 nan 8.240 nan 0.000 0.470 58 W N 0.164 121.530 121.300 0.110 0.000 2.989 58 W HA 0.736 5.397 4.660 0.001 0.000 0.344 58 W C -1.434 175.145 176.519 0.098 0.000 1.233 58 W CA -0.982 56.435 57.345 0.121 0.000 1.187 58 W CB 0.813 30.394 29.460 0.203 0.000 1.443 58 W HN 0.758 nan 8.180 nan 0.000 0.573 59 S N 1.206 117.059 115.700 0.255 0.000 2.475 59 S HA 0.469 4.939 4.470 0.001 0.000 0.298 59 S C -1.495 173.239 174.600 0.222 0.000 1.119 59 S CA -0.338 57.925 58.200 0.106 0.000 1.085 59 S CB 1.025 64.266 63.200 0.068 0.000 1.028 59 S HN 0.523 nan 8.310 nan 0.000 0.489 60 D N 2.982 123.458 120.400 0.125 0.000 2.330 60 D HA 0.294 4.934 4.640 0.001 0.000 0.249 60 D C 0.764 177.100 176.300 0.060 0.000 1.306 60 D CA -0.433 53.655 54.000 0.146 0.000 0.956 60 D CB 0.649 41.617 40.800 0.280 0.000 1.261 60 D HN 0.558 nan 8.370 nan 0.000 0.544 61 R N 0.658 121.173 120.500 0.026 0.000 2.328 61 R HA -0.044 4.296 4.340 0.001 0.000 0.207 61 R C 1.545 177.853 176.300 0.015 0.000 1.056 61 R CA 1.173 57.276 56.100 0.005 0.000 1.016 61 R CB -0.120 30.175 30.300 -0.009 0.000 0.872 61 R HN 0.465 nan 8.270 nan 0.000 0.471 62 T N -2.111 112.457 114.554 0.024 0.000 3.113 62 T HA 0.040 4.390 4.350 0.001 0.000 0.263 62 T C 1.751 176.483 174.700 0.052 0.000 1.143 62 T CA 0.514 62.630 62.100 0.027 0.000 1.090 62 T CB -0.029 68.848 68.868 0.015 0.000 0.922 62 T HN 0.154 nan 8.240 nan 0.000 0.521 63 L N 0.371 121.639 121.223 0.076 0.000 2.529 63 L HA 0.452 4.793 4.340 0.001 0.000 0.223 63 L C 1.736 178.733 176.870 0.212 0.000 1.113 63 L CA -0.304 54.614 54.840 0.129 0.000 0.861 63 L CB -0.479 41.661 42.059 0.135 0.000 1.012 63 L HN 0.290 nan 8.230 nan 0.000 0.461 64 A N 0.696 123.578 122.820 0.104 0.000 2.445 64 A HA 0.248 4.569 4.320 0.001 0.000 0.242 64 A C -0.818 176.864 177.584 0.164 0.000 1.075 64 A CA 0.011 52.063 52.037 0.025 0.000 0.777 64 A CB -0.110 18.854 19.000 -0.060 0.000 1.013 64 A HN 0.405 nan 8.150 nan 0.000 0.493 65 W N 1.149 122.420 121.300 -0.048 0.000 3.083 65 W HA 0.548 5.208 4.660 0.000 0.000 0.333 65 W C -0.717 175.820 176.519 0.030 0.000 1.217 65 W CA -1.110 56.198 57.345 -0.062 0.000 1.170 65 W CB 0.969 30.328 29.460 -0.169 0.000 1.437 65 W HN 0.520 nan 8.180 nan 0.000 0.557 66 N N 1.673 120.551 118.700 0.297 0.000 2.406 66 N HA 0.064 4.804 4.740 0.001 0.000 0.265 66 N C 0.293 176.011 175.510 0.346 0.000 1.203 66 N CA 0.616 53.815 53.050 0.248 0.000 0.945 66 N CB 0.935 39.622 38.487 0.334 0.000 1.165 66 N HN 0.570 nan 8.380 nan 0.000 0.485 67 S N 0.906 116.648 115.700 0.070 0.000 2.561 67 S HA 0.019 4.489 4.470 0.001 0.000 0.245 67 S C 1.468 176.094 174.600 0.044 0.000 1.001 67 S CA -0.177 58.105 58.200 0.137 0.000 1.002 67 S CB -0.326 62.849 63.200 -0.042 0.000 0.805 67 S HN 0.458 nan 8.310 nan 0.000 0.458 68 S N 1.363 117.060 115.700 -0.005 0.000 2.399 68 S HA -0.103 4.368 4.470 0.001 0.000 0.231 68 S C 0.936 175.257 174.600 -0.466 0.000 1.022 68 S CA 0.607 58.673 58.200 -0.222 0.000 0.983 68 S CB -0.696 62.365 63.200 -0.233 0.000 0.803 68 S HN 0.791 nan 8.310 nan 0.000 0.480 69 H N 0.394 119.502 119.070 0.064 0.000 2.637 69 H HA 0.551 5.108 4.556 0.001 0.000 0.245 69 H C -0.604 174.769 175.328 0.075 0.000 1.190 69 H CA -0.243 55.831 56.048 0.042 0.000 0.934 69 H CB 0.447 30.206 29.762 -0.005 0.000 1.950 69 H HN 0.283 nan 8.280 nan 0.000 0.614 70 S N 1.111 116.940 115.700 0.214 0.000 2.595 70 S HA 0.403 4.873 4.470 0.001 0.000 0.281 70 S C -2.680 172.084 174.600 0.274 0.000 1.117 70 S CA -1.287 57.078 58.200 0.275 0.000 0.873 70 S CB 2.614 66.090 63.200 0.461 0.000 1.108 70 S HN -0.002 nan 8.310 nan 0.000 0.477 71 P HA 0.069 nan 4.420 nan 0.000 0.264 71 P C -0.030 177.522 177.300 0.420 0.000 1.183 71 P CA 0.211 63.459 63.100 0.246 0.000 0.763 71 P CB 0.287 32.094 31.700 0.180 0.000 0.807 72 D N 1.977 122.542 120.400 0.274 0.000 2.349 72 D HA -0.010 4.630 4.640 0.001 0.000 0.214 72 D C -0.048 176.391 176.300 0.231 0.000 1.063 72 D CA 0.469 54.582 54.000 0.188 0.000 0.847 72 D CB 0.343 41.139 40.800 -0.006 0.000 0.933 72 D HN 0.406 nan 8.370 nan 0.000 0.513 73 Q N -0.205 119.813 119.800 0.364 0.000 2.340 73 Q HA 0.519 4.860 4.340 0.001 0.000 0.276 73 Q C -1.297 174.850 176.000 0.244 0.000 1.048 73 Q CA -1.001 54.978 55.803 0.294 0.000 0.832 73 Q CB 3.293 32.105 28.738 0.122 0.000 1.373 73 Q HN 0.090 nan 8.270 nan 0.000 0.409 74 V N -1.914 118.118 119.914 0.196 0.000 3.114 74 V HA 0.745 4.865 4.120 0.001 0.000 0.308 74 V C -0.727 175.389 176.094 0.037 0.000 1.168 74 V CA -0.804 61.531 62.300 0.058 0.000 1.015 74 V CB 2.213 34.002 31.823 -0.056 0.000 1.050 74 V HN 0.662 nan 8.190 nan 0.000 0.433 75 S N 1.267 116.969 115.700 0.004 0.000 2.480 75 S HA 0.805 5.275 4.470 0.001 0.000 0.286 75 S C -0.432 174.157 174.600 -0.018 0.000 1.180 75 S CA -0.506 57.691 58.200 -0.005 0.000 1.075 75 S CB 1.342 64.537 63.200 -0.009 0.000 0.996 75 S HN 0.822 nan 8.310 nan 0.000 0.487 76 V N 5.128 125.029 119.914 -0.020 0.000 2.588 76 V HA 0.412 4.532 4.120 0.001 0.000 0.304 76 V C -2.516 173.554 176.094 -0.041 0.000 1.042 76 V CA -2.406 59.876 62.300 -0.030 0.000 0.877 76 V CB 1.751 33.560 31.823 -0.023 0.000 0.996 76 V HN 0.588 nan 8.190 nan 0.000 0.425 77 P HA 0.145 nan 4.420 nan 0.000 0.265 77 P C 1.166 178.418 177.300 -0.079 0.000 1.193 77 P CA 0.030 63.098 63.100 -0.054 0.000 0.765 77 P CB 0.406 32.082 31.700 -0.040 0.000 0.823 78 I N 1.100 121.587 120.570 -0.138 0.000 2.567 78 I HA -0.212 3.958 4.170 0.001 0.000 0.257 78 I C 1.688 177.736 176.117 -0.116 0.000 1.184 78 I CA 1.751 62.933 61.300 -0.196 0.000 1.451 78 I CB -0.841 36.901 38.000 -0.430 0.000 1.089 78 I HN 0.246 nan 8.210 nan 0.000 0.441 79 S N 0.476 116.126 115.700 -0.083 0.000 2.442 79 S HA -0.092 4.379 4.470 0.001 0.000 0.236 79 S C 1.804 176.387 174.600 -0.029 0.000 1.007 79 S CA 1.319 59.488 58.200 -0.052 0.000 0.965 79 S CB -0.653 62.523 63.200 -0.040 0.000 0.773 79 S HN 0.541 nan 8.310 nan 0.000 0.504 80 S N 0.729 116.414 115.700 -0.026 0.000 2.575 80 S HA 0.457 4.928 4.470 0.001 0.000 0.215 80 S C 0.164 174.780 174.600 0.026 0.000 0.966 80 S CA -0.247 57.948 58.200 -0.008 0.000 0.911 80 S CB -0.201 62.987 63.200 -0.021 0.000 0.780 80 S HN 0.439 nan 8.310 nan 0.000 0.514 81 L N -0.077 121.171 121.223 0.041 0.000 2.354 81 L HA 0.520 4.860 4.340 0.001 0.000 0.264 81 L C -0.743 176.228 176.870 0.168 0.000 1.008 81 L CA -1.008 53.909 54.840 0.129 0.000 0.819 81 L CB 1.435 43.580 42.059 0.143 0.000 1.339 81 L HN 0.315 nan 8.230 nan 0.000 0.420 82 W N 3.021 124.372 121.300 0.084 0.000 2.216 82 W HA 0.476 5.136 4.660 0.001 0.000 0.326 82 W C -1.101 175.440 176.519 0.036 0.000 1.319 82 W CA 0.013 57.381 57.345 0.039 0.000 1.213 82 W CB 0.730 30.202 29.460 0.020 0.000 1.171 82 W HN 0.087 nan 8.180 nan 0.000 0.557 83 V N 8.827 128.145 119.914 -0.993 0.000 2.638 83 V HA 0.355 4.475 4.120 0.001 0.000 0.306 83 V C -1.752 173.240 176.094 -1.836 0.000 1.052 83 V CA -2.159 59.456 62.300 -1.141 0.000 0.885 83 V CB 1.852 33.358 31.823 -0.528 0.000 0.999 83 V HN 0.485 nan 8.190 nan 0.000 0.424 84 P HA 0.084 nan 4.420 nan 0.000 0.265 84 P C -0.332 176.658 177.300 -0.515 0.000 1.193 84 P CA -0.010 62.385 63.100 -1.175 0.000 0.765 84 P CB 0.496 31.763 31.700 -0.721 0.000 0.823 85 D N 3.685 123.954 120.400 -0.219 0.000 2.982 85 D HA 0.016 4.656 4.640 0.001 0.000 0.238 85 D C 0.226 176.584 176.300 0.097 0.000 1.168 85 D CA -0.035 53.956 54.000 -0.015 0.000 0.947 85 D CB -0.774 40.102 40.800 0.127 0.000 1.147 85 D HN 0.288 nan 8.370 nan 0.000 0.450 86 L N 0.271 121.516 121.223 0.037 0.000 2.456 86 L HA 0.405 4.746 4.340 0.001 0.000 0.272 86 L C 0.636 177.581 176.870 0.124 0.000 1.189 86 L CA -0.241 54.661 54.840 0.103 0.000 0.846 86 L CB 0.632 42.730 42.059 0.064 0.000 1.111 86 L HN 0.262 nan 8.230 nan 0.000 0.475 87 A N 2.393 125.329 122.820 0.193 0.000 2.520 87 A HA 0.772 5.092 4.320 0.001 0.000 0.298 87 A C -0.643 177.059 177.584 0.196 0.000 1.051 87 A CA -0.543 51.595 52.037 0.168 0.000 0.690 87 A CB 1.585 20.655 19.000 0.116 0.000 1.281 87 A HN 0.742 nan 8.150 nan 0.000 0.402 88 A N 1.237 124.168 122.820 0.185 0.000 2.347 88 A HA 0.532 4.852 4.320 0.001 0.000 0.287 88 A C 0.255 178.037 177.584 0.330 0.000 1.199 88 A CA -0.340 51.826 52.037 0.215 0.000 0.851 88 A CB -0.317 18.938 19.000 0.424 0.000 1.118 88 A HN 0.812 nan 8.150 nan 0.000 0.525 89 Y N 2.122 122.551 120.300 0.214 0.000 2.274 89 Y HA -0.167 4.383 4.550 0.001 0.000 0.290 89 Y C 1.926 177.932 175.900 0.177 0.000 1.145 89 Y CA 1.797 60.028 58.100 0.217 0.000 1.203 89 Y CB -0.340 38.236 38.460 0.193 0.000 0.984 89 Y HN 0.838 nan 8.280 nan 0.000 0.533 90 N N 0.094 119.011 118.700 0.362 0.000 2.251 90 N HA 0.223 4.963 4.740 0.001 0.000 0.217 90 N C 0.141 175.830 175.510 0.298 0.000 1.124 90 N CA 0.307 53.532 53.050 0.292 0.000 0.843 90 N CB -0.222 38.421 38.487 0.261 0.000 1.024 90 N HN 0.039 nan 8.380 nan 0.000 0.501 91 A N 1.274 124.234 122.820 0.234 0.000 2.477 91 A HA 0.383 4.704 4.320 0.001 0.000 0.246 91 A C 1.129 178.659 177.584 -0.089 0.000 1.078 91 A CA -0.521 51.471 52.037 -0.076 0.000 0.770 91 A CB -0.140 18.786 19.000 -0.122 0.000 1.011 91 A HN 0.510 nan 8.150 nan 0.000 0.494 92 I N 0.229 120.699 120.570 -0.167 0.000 4.081 92 I HA 0.297 4.468 4.170 0.001 0.000 0.333 92 I C 0.362 176.406 176.117 -0.122 0.000 1.413 92 I CA 0.203 61.444 61.300 -0.097 0.000 1.110 92 I CB -0.082 37.891 38.000 -0.045 0.000 1.082 92 I HN 0.448 nan 8.210 nan 0.000 0.402 93 S N -0.064 115.528 115.700 -0.180 0.000 2.627 93 S HA 0.508 4.979 4.470 0.001 0.000 0.283 93 S C -0.630 173.880 174.600 -0.150 0.000 1.127 93 S CA -0.924 57.188 58.200 -0.146 0.000 0.863 93 S CB 1.906 65.023 63.200 -0.138 0.000 1.121 93 S HN 0.140 nan 8.310 nan 0.000 0.479 94 K N 2.020 122.351 120.400 -0.115 0.000 2.401 94 K HA 0.247 4.567 4.320 0.001 0.000 0.278 94 K C -2.372 174.169 176.600 -0.098 0.000 1.018 94 K CA -1.419 54.806 56.287 -0.104 0.000 0.981 94 K CB 0.069 32.518 32.500 -0.085 0.000 0.933 94 K HN 0.490 nan 8.250 nan 0.000 0.477 95 P HA -0.039 nan 4.420 nan 0.000 0.266 95 P C -0.789 176.466 177.300 -0.075 0.000 1.215 95 P CA 0.290 63.348 63.100 -0.069 0.000 0.763 95 P CB 0.372 32.054 31.700 -0.029 0.000 0.806 96 E N 3.335 123.482 120.200 -0.087 0.000 2.044 96 E HA 0.228 4.578 4.350 0.001 0.000 0.282 96 E C -0.737 175.809 176.600 -0.090 0.000 1.031 96 E CA -0.716 55.639 56.400 -0.075 0.000 0.824 96 E CB 0.513 30.174 29.700 -0.064 0.000 1.076 96 E HN 0.146 nan 8.360 nan 0.000 0.395 97 V N 7.098 126.970 119.914 -0.070 0.000 2.455 97 V HA 0.025 4.145 4.120 0.001 0.000 0.273 97 V C 1.189 177.246 176.094 -0.061 0.000 1.045 97 V CA 0.086 62.343 62.300 -0.073 0.000 0.976 97 V CB 0.976 32.780 31.823 -0.031 0.000 0.993 97 V HN 0.810 nan 8.190 nan 0.000 0.475 98 L N 3.842 125.020 121.223 -0.074 0.000 2.477 98 L HA 0.129 4.470 4.340 0.001 0.000 0.220 98 L C 1.140 177.980 176.870 -0.050 0.000 1.106 98 L CA 0.381 55.190 54.840 -0.053 0.000 0.851 98 L CB -0.068 41.965 42.059 -0.044 0.000 0.994 98 L HN 0.818 nan 8.230 nan 0.000 0.462 99 T N -3.192 111.322 114.554 -0.065 0.000 2.950 99 T HA 0.528 4.878 4.350 0.001 0.000 0.288 99 T C -2.597 172.082 174.700 -0.034 0.000 1.035 99 T CA -2.178 59.880 62.100 -0.070 0.000 1.028 99 T CB 1.223 70.011 68.868 -0.133 0.000 1.109 99 T HN -0.271 nan 8.240 nan 0.000 0.514 100 P HA 0.070 nan 4.420 nan 0.000 0.264 100 P C -0.232 177.088 177.300 0.034 0.000 1.183 100 P CA -0.003 63.092 63.100 -0.007 0.000 0.763 100 P CB 0.208 31.896 31.700 -0.020 0.000 0.807 101 Q N 2.835 122.661 119.800 0.043 0.000 3.027 101 Q HA 0.246 4.586 4.340 0.001 0.000 0.260 101 Q C -0.406 175.611 176.000 0.029 0.000 1.379 101 Q CA 0.099 55.955 55.803 0.087 0.000 1.038 101 Q CB -0.109 28.653 28.738 0.039 0.000 1.578 101 Q HN 0.474 nan 8.270 nan 0.000 0.571 102 L N 0.273 121.540 121.223 0.074 0.000 2.381 102 L HA 0.781 5.121 4.340 0.001 0.000 0.268 102 L C -0.367 176.549 176.870 0.077 0.000 0.997 102 L CA -0.973 53.878 54.840 0.018 0.000 0.818 102 L CB 1.905 43.968 42.059 0.007 0.000 1.310 102 L HN 0.241 nan 8.230 nan 0.000 0.416 103 A N 2.041 124.860 122.820 -0.003 0.000 2.330 103 A HA 0.826 5.146 4.320 0.001 0.000 0.329 103 A C -0.779 176.805 177.584 -0.001 0.000 1.135 103 A CA -0.628 51.433 52.037 0.040 0.000 0.817 103 A CB 1.526 20.495 19.000 -0.052 0.000 1.269 103 A HN 0.672 nan 8.150 nan 0.000 0.469 104 R N 0.343 120.836 120.500 -0.013 0.000 2.265 104 R HA 0.552 4.893 4.340 0.001 0.000 0.319 104 R C -1.359 174.914 176.300 -0.044 0.000 1.006 104 R CA 0.018 56.106 56.100 -0.020 0.000 0.880 104 R CB 0.777 31.062 30.300 -0.024 0.000 1.077 104 R HN 0.434 nan 8.270 nan 0.000 0.454 105 V N 5.388 125.313 119.914 0.018 0.000 2.495 105 V HA 0.453 4.573 4.120 0.001 0.000 0.298 105 V C -0.399 175.775 176.094 0.134 0.000 1.031 105 V CA -0.876 61.453 62.300 0.048 0.000 0.871 105 V CB 1.913 33.810 31.823 0.122 0.000 0.988 105 V HN 0.486 nan 8.190 nan 0.000 0.432 106 V N 3.493 123.403 119.914 -0.007 0.000 2.612 106 V HA 0.259 4.379 4.120 0.001 0.000 0.301 106 V C 1.434 177.262 176.094 -0.443 0.000 1.046 106 V CA 0.263 62.488 62.300 -0.124 0.000 0.946 106 V CB 1.857 33.597 31.823 -0.138 0.000 1.003 106 V HN 1.058 nan 8.190 nan 0.000 0.459 107 S N 1.387 116.529 115.700 -0.929 0.000 2.493 107 S HA -0.190 4.280 4.470 0.001 0.000 0.243 107 S C 1.088 175.188 174.600 -0.834 0.000 0.991 107 S CA 1.438 58.584 58.200 -1.756 0.000 0.957 107 S CB -0.478 61.690 63.200 -1.719 0.000 0.756 107 S HN 0.971 nan 8.310 nan 0.000 0.521 108 D N -0.150 119.976 120.400 -0.457 0.000 2.339 108 D HA 0.270 4.910 4.640 0.001 0.000 0.217 108 D C 1.400 177.595 176.300 -0.175 0.000 1.050 108 D CA 0.569 54.410 54.000 -0.264 0.000 0.856 108 D CB -0.510 40.179 40.800 -0.185 0.000 0.922 108 D HN 0.587 nan 8.370 nan 0.000 0.518 109 G N 0.009 108.703 108.800 -0.176 0.000 2.176 109 G HA2 -0.278 3.683 3.960 0.001 0.000 0.232 109 G HA3 -0.278 3.683 3.960 0.001 0.000 0.232 109 G C 0.016 174.855 174.900 -0.103 0.000 0.986 109 G CA -0.013 45.037 45.100 -0.083 0.000 0.643 109 G HN 0.438 nan 8.290 nan 0.000 0.522 110 E N 0.295 120.413 120.200 -0.136 0.000 2.384 110 E HA 0.491 4.841 4.350 0.001 0.000 0.266 110 E C 0.231 176.674 176.600 -0.262 0.000 1.012 110 E CA 0.095 56.389 56.400 -0.176 0.000 0.901 110 E CB 1.092 30.711 29.700 -0.134 0.000 0.967 110 E HN 0.355 nan 8.360 nan 0.000 0.435 111 V N 5.439 125.055 119.914 -0.497 0.000 2.540 111 V HA 0.398 4.518 4.120 0.001 0.000 0.302 111 V C -0.757 174.938 176.094 -0.664 0.000 1.035 111 V CA -0.875 61.013 62.300 -0.686 0.000 0.873 111 V CB 1.192 32.326 31.823 -1.148 0.000 0.992 111 V HN 0.457 nan 8.190 nan 0.000 0.428 112 L N 5.381 126.390 121.223 -0.356 0.000 2.333 112 L HA 0.609 4.949 4.340 0.001 0.000 0.280 112 L C -0.980 175.869 176.870 -0.036 0.000 1.004 112 L CA -0.468 54.264 54.840 -0.180 0.000 0.820 112 L CB 1.369 43.373 42.059 -0.092 0.000 1.247 112 L HN 0.626 nan 8.230 nan 0.000 0.416 113 Y N 4.301 124.549 120.300 -0.087 0.000 2.346 113 Y HA 0.665 5.215 4.550 0.001 0.000 0.332 113 Y C -0.881 175.036 175.900 0.029 0.000 0.985 113 Y CA -1.607 56.500 58.100 0.012 0.000 1.112 113 Y CB 2.059 40.623 38.460 0.174 0.000 1.170 113 Y HN 0.666 nan 8.280 nan 0.000 0.447 114 M N 10.233 129.624 119.600 -0.347 0.000 2.353 114 M HA 0.368 4.848 4.480 0.001 0.000 0.218 114 M C -2.920 173.056 176.300 -0.539 0.000 1.044 114 M CA -1.678 53.384 55.300 -0.396 0.000 0.615 114 M CB 0.788 33.227 32.600 -0.268 0.000 1.531 114 M HN 0.360 nan 8.290 nan 0.000 0.378 115 P HA 0.109 nan 4.420 nan 0.000 0.272 115 P C -0.710 176.399 177.300 -0.319 0.000 1.223 115 P CA -0.036 62.770 63.100 -0.490 0.000 0.784 115 P CB 1.250 32.650 31.700 -0.500 0.000 0.923 116 S N 1.891 117.446 115.700 -0.242 0.000 2.438 116 S HA 0.483 4.953 4.470 0.001 0.000 0.293 116 S C -0.225 174.258 174.600 -0.194 0.000 1.141 116 S CA -0.675 57.469 58.200 -0.094 0.000 1.080 116 S CB -0.686 62.527 63.200 0.021 0.000 0.978 116 S HN 0.240 nan 8.310 nan 0.000 0.479 117 I N 4.626 124.962 120.570 -0.390 0.000 2.474 117 I HA 0.513 4.683 4.170 0.001 0.000 0.294 117 I C 0.221 176.057 176.117 -0.469 0.000 1.005 117 I CA -0.701 60.307 61.300 -0.487 0.000 1.113 117 I CB 1.811 39.398 38.000 -0.690 0.000 1.289 117 I HN 0.501 nan 8.210 nan 0.000 0.436 118 R N 5.654 126.018 120.500 -0.227 0.000 2.393 118 R HA 0.598 4.939 4.340 0.001 0.000 0.310 118 R C -1.149 175.111 176.300 -0.067 0.000 0.968 118 R CA -0.377 55.664 56.100 -0.098 0.000 0.867 118 R CB 1.460 31.735 30.300 -0.042 0.000 1.124 118 R HN 0.729 nan 8.270 nan 0.000 0.450 119 Q N 2.983 122.800 119.800 0.029 0.000 2.426 119 Q HA 0.347 4.688 4.340 0.001 0.000 0.278 119 Q C -1.471 174.395 176.000 -0.222 0.000 1.007 119 Q CA -0.859 54.878 55.803 -0.110 0.000 0.850 119 Q CB 2.057 30.741 28.738 -0.090 0.000 1.427 119 Q HN 0.596 nan 8.270 nan 0.000 0.391 120 R N 1.546 121.803 120.500 -0.405 0.000 2.474 120 R HA 0.619 4.959 4.340 0.001 0.000 0.295 120 R C -1.125 174.813 176.300 -0.604 0.000 0.980 120 R CA -0.286 55.631 56.100 -0.306 0.000 0.934 120 R CB 1.094 31.314 30.300 -0.133 0.000 1.101 120 R HN 0.340 nan 8.270 nan 0.000 0.469 121 F N -0.457 119.522 119.950 0.049 0.000 2.563 121 F HA 0.309 4.837 4.527 0.000 0.000 0.316 121 F C 0.346 176.168 175.800 0.036 0.000 1.076 121 F CA -0.840 57.187 58.000 0.044 0.000 0.921 121 F CB 2.287 41.309 39.000 0.036 0.000 1.209 121 F HN 0.307 nan 8.300 nan 0.000 0.462 122 S N 2.475 118.312 115.700 0.228 0.000 2.422 122 S HA 0.771 5.242 4.470 0.001 0.000 0.298 122 S C -0.666 174.029 174.600 0.157 0.000 1.118 122 S CA -0.272 58.020 58.200 0.153 0.000 1.083 122 S CB -0.184 63.082 63.200 0.110 0.000 0.971 122 S HN 0.919 nan 8.310 nan 0.000 0.478 123 c N 2.491 121.164 118.600 0.122 0.000 3.259 123 c HA 0.568 5.139 4.570 0.001 0.000 0.344 123 c C -0.873 173.262 174.090 0.074 0.000 1.401 123 c CA -1.039 55.345 56.329 0.092 0.000 1.219 123 c CB 0.422 42.977 42.510 0.075 0.000 1.521 123 c HN 0.660 nan 8.230 nan 0.000 0.455 124 D N 0.670 121.102 120.400 0.053 0.000 2.363 124 D HA 0.360 5.001 4.640 0.001 0.000 0.263 124 D C 0.801 177.121 176.300 0.034 0.000 1.258 124 D CA 0.250 54.271 54.000 0.034 0.000 0.907 124 D CB 1.123 41.932 40.800 0.014 0.000 1.107 124 D HN 0.487 nan 8.370 nan 0.000 0.495 125 V N 2.599 122.531 119.914 0.029 0.000 3.643 125 V HA -0.006 4.114 4.120 0.001 0.000 0.280 125 V C 0.968 177.030 176.094 -0.052 0.000 1.351 125 V CA 0.172 62.479 62.300 0.013 0.000 1.073 125 V CB -0.377 31.487 31.823 0.068 0.000 0.863 125 V HN 0.635 nan 8.190 nan 0.000 0.436 126 S N 1.455 117.133 115.700 -0.037 0.000 2.552 126 S HA 0.377 4.847 4.470 0.001 0.000 0.289 126 S C 1.330 175.879 174.600 -0.085 0.000 1.304 126 S CA 0.603 58.776 58.200 -0.045 0.000 1.063 126 S CB 0.648 63.832 63.200 -0.027 0.000 0.848 126 S HN 1.406 nan 8.310 nan 0.000 0.499 127 G N 1.324 110.077 108.800 -0.079 0.000 2.157 127 G HA2 -0.299 3.662 3.960 0.001 0.000 0.248 127 G HA3 -0.299 3.662 3.960 0.001 0.000 0.248 127 G C 0.602 175.415 174.900 -0.146 0.000 0.979 127 G CA 0.198 45.239 45.100 -0.097 0.000 0.650 127 G HN 1.447 nan 8.290 nan 0.000 0.529 128 V N 0.501 120.310 119.914 -0.175 0.000 2.469 128 V HA -0.048 4.073 4.120 0.001 0.000 0.251 128 V C 1.844 177.881 176.094 -0.095 0.000 1.064 128 V CA 3.006 65.158 62.300 -0.247 0.000 1.066 128 V CB -0.003 31.703 31.823 -0.195 0.000 0.667 128 V HN 0.419 nan 8.190 nan 0.000 0.461 129 D N 0.023 120.401 120.400 -0.037 0.000 2.460 129 D HA 0.145 4.785 4.640 0.001 0.000 0.229 129 D C 0.531 176.815 176.300 -0.027 0.000 1.170 129 D CA 0.559 54.555 54.000 -0.008 0.000 0.827 129 D CB -0.216 40.592 40.800 0.013 0.000 0.973 129 D HN 0.730 nan 8.370 nan 0.000 0.496 130 T N -4.244 110.280 114.554 -0.050 0.000 2.927 130 T HA 0.338 4.688 4.350 0.001 0.000 0.286 130 T C 1.151 175.821 174.700 -0.050 0.000 1.040 130 T CA -0.667 61.405 62.100 -0.046 0.000 1.010 130 T CB 1.730 70.568 68.868 -0.050 0.000 1.177 130 T HN -0.162 nan 8.240 nan 0.000 0.546 131 E N 0.201 120.376 120.200 -0.041 0.000 2.150 131 E HA -0.080 4.270 4.350 0.001 0.000 0.193 131 E C 2.107 178.676 176.600 -0.050 0.000 0.985 131 E CA 0.888 57.264 56.400 -0.039 0.000 0.814 131 E CB -0.088 29.594 29.700 -0.030 0.000 0.752 131 E HN 0.631 nan 8.360 nan 0.000 0.466 132 S N -0.466 115.199 115.700 -0.057 0.000 2.402 132 S HA 0.041 4.511 4.470 0.001 0.000 0.229 132 S C 0.898 175.440 174.600 -0.097 0.000 1.021 132 S CA 0.635 58.796 58.200 -0.066 0.000 0.974 132 S CB 0.009 63.173 63.200 -0.060 0.000 0.800 132 S HN 0.550 nan 8.310 nan 0.000 0.484 133 G N 0.658 109.383 108.800 -0.124 0.000 2.796 133 G HA2 0.120 4.081 3.960 0.001 0.000 0.571 133 G HA3 0.120 4.081 3.960 0.001 0.000 0.571 133 G C -0.319 174.423 174.900 -0.263 0.000 1.370 133 G CA -0.702 44.271 45.100 -0.211 0.000 0.856 133 G HN 0.814 nan 8.290 nan 0.000 0.538 134 A N -0.819 121.719 122.820 -0.471 0.000 2.279 134 A HA 0.874 5.194 4.320 0.001 0.000 0.303 134 A C 0.454 177.864 177.584 -0.290 0.000 1.108 134 A CA 0.625 52.412 52.037 -0.417 0.000 0.830 134 A CB 1.189 19.826 19.000 -0.605 0.000 1.106 134 A HN 1.598 nan 8.150 nan 0.000 0.493 135 T N 1.285 115.764 114.554 -0.124 0.000 2.912 135 T HA 0.322 4.672 4.350 0.001 0.000 0.326 135 T C -0.709 173.998 174.700 0.012 0.000 1.080 135 T CA -0.176 61.901 62.100 -0.037 0.000 1.000 135 T CB 0.303 69.144 68.868 -0.045 0.000 1.008 135 T HN 0.762 nan 8.240 nan 0.000 0.473 136 c N 5.688 124.331 118.600 0.073 0.000 2.325 136 c HA 0.544 5.114 4.570 0.001 0.000 0.347 136 c C 0.365 174.417 174.090 -0.063 0.000 1.263 136 c CA -0.771 55.576 56.329 0.031 0.000 1.806 136 c CB -0.899 41.646 42.510 0.059 0.000 2.405 136 c HN 0.822 nan 8.230 nan 0.000 0.537 137 R N 5.485 125.956 120.500 -0.049 0.000 2.294 137 R HA 0.628 4.969 4.340 0.001 0.000 0.319 137 R C -0.909 175.328 176.300 -0.106 0.000 0.984 137 R CA -0.224 55.836 56.100 -0.066 0.000 0.861 137 R CB 1.148 31.436 30.300 -0.020 0.000 1.104 137 R HN 0.700 nan 8.270 nan 0.000 0.451 138 I N 3.023 123.485 120.570 -0.181 0.000 2.378 138 I HA 0.271 4.441 4.170 0.001 0.000 0.291 138 I C -0.135 175.880 176.117 -0.170 0.000 0.992 138 I CA -0.603 60.540 61.300 -0.263 0.000 1.154 138 I CB 1.701 39.345 38.000 -0.594 0.000 1.315 138 I HN 0.301 nan 8.210 nan 0.000 0.448 139 K N 7.221 127.553 120.400 -0.113 0.000 2.240 139 K HA 0.647 4.968 4.320 0.001 0.000 0.271 139 K C -0.979 175.383 176.600 -0.397 0.000 1.018 139 K CA -0.423 55.742 56.287 -0.204 0.000 0.874 139 K CB 1.719 34.156 32.500 -0.104 0.000 1.098 139 K HN 0.472 nan 8.250 nan 0.000 0.458 140 I N 1.885 122.236 120.570 -0.365 0.000 2.436 140 I HA 0.476 4.646 4.170 0.001 0.000 0.289 140 I C 0.210 176.157 176.117 -0.282 0.000 1.010 140 I CA -0.514 60.606 61.300 -0.300 0.000 1.098 140 I CB 2.135 40.070 38.000 -0.109 0.000 1.266 140 I HN 0.698 nan 8.210 nan 0.000 0.434 141 G N 2.688 111.358 108.800 -0.216 0.000 2.684 141 G HA2 0.394 4.354 3.960 0.001 0.000 0.290 141 G HA3 0.394 4.354 3.960 0.001 0.000 0.290 141 G C -1.351 173.735 174.900 0.310 0.000 1.425 141 G CA -0.581 44.575 45.100 0.093 0.000 0.822 141 G HN 0.441 nan 8.290 nan 0.000 0.482 142 S N -0.190 115.708 115.700 0.329 0.000 2.537 142 S HA 0.022 4.492 4.470 0.001 0.000 0.286 142 S C 1.093 175.947 174.600 0.423 0.000 1.299 142 S CA -0.231 58.185 58.200 0.359 0.000 1.067 142 S CB 0.126 63.543 63.200 0.361 0.000 0.864 142 S HN 0.558 nan 8.310 nan 0.000 0.494 143 W N 3.801 125.200 121.300 0.164 0.000 2.388 143 W HA -0.112 4.549 4.660 0.001 0.000 0.294 143 W C 1.665 178.186 176.519 0.003 0.000 1.212 143 W CA 1.646 59.028 57.345 0.061 0.000 1.271 143 W CB -0.181 29.293 29.460 0.024 0.000 1.126 143 W HN 0.917 nan 8.180 nan 0.000 0.535 144 T N -4.452 110.160 114.554 0.098 0.000 3.058 144 T HA 0.175 4.526 4.350 0.001 0.000 0.278 144 T C -0.059 174.641 174.700 -0.000 0.000 0.974 144 T CA -0.170 61.907 62.100 -0.038 0.000 0.893 144 T CB -0.305 68.507 68.868 -0.092 0.000 1.138 144 T HN -0.094 nan 8.240 nan 0.000 0.529 145 H N 2.739 121.953 119.070 0.241 0.000 2.511 145 H HA 0.406 4.962 4.556 0.001 0.000 0.328 145 H C 0.097 175.442 175.328 0.029 0.000 1.044 145 H CA -0.600 55.486 56.048 0.063 0.000 1.212 145 H CB 1.150 30.944 29.762 0.054 0.000 1.428 145 H HN 0.614 nan 8.280 nan 0.000 0.483 146 H N -0.203 118.850 119.070 -0.029 0.000 2.408 146 H HA 0.085 4.641 4.556 0.001 0.000 0.352 146 H C 1.358 176.583 175.328 -0.171 0.000 1.607 146 H CA -0.118 55.635 56.048 -0.492 0.000 1.445 146 H CB 0.407 29.738 29.762 -0.717 0.000 1.664 146 H HN 0.425 nan 8.280 nan 0.000 0.605 147 S N -0.829 114.899 115.700 0.047 0.000 2.447 147 S HA -0.123 4.347 4.470 0.001 0.000 0.233 147 S C 1.611 176.263 174.600 0.086 0.000 1.006 147 S CA 0.720 58.955 58.200 0.057 0.000 0.957 147 S CB -0.329 62.886 63.200 0.025 0.000 0.773 147 S HN 0.639 nan 8.310 nan 0.000 0.507 148 R N 0.726 121.347 120.500 0.202 0.000 2.275 148 R HA 0.189 4.529 4.340 0.001 0.000 0.199 148 R C 1.669 177.977 176.300 0.013 0.000 0.989 148 R CA 1.010 57.184 56.100 0.124 0.000 1.016 148 R CB -0.019 30.404 30.300 0.205 0.000 0.918 148 R HN 0.641 nan 8.270 nan 0.000 0.473 149 E N -0.265 119.886 120.200 -0.083 0.000 2.306 149 E HA 0.213 4.564 4.350 0.001 0.000 0.201 149 E C 0.129 176.653 176.600 -0.127 0.000 0.874 149 E CA 0.300 56.610 56.400 -0.149 0.000 0.972 149 E CB 0.858 30.437 29.700 -0.202 0.000 0.957 149 E HN 0.057 nan 8.360 nan 0.000 0.492 150 I N 1.891 122.434 120.570 -0.045 0.000 2.447 150 I HA 0.158 4.329 4.170 0.001 0.000 0.287 150 I C -0.591 175.562 176.117 0.059 0.000 1.023 150 I CA -0.729 60.582 61.300 0.018 0.000 1.083 150 I CB 1.982 40.031 38.000 0.081 0.000 1.245 150 I HN -0.025 nan 8.210 nan 0.000 0.434 151 S N 5.902 121.637 115.700 0.058 0.000 2.525 151 S HA 0.740 5.211 4.470 0.001 0.000 0.290 151 S C -0.662 173.991 174.600 0.088 0.000 1.152 151 S CA -0.626 57.617 58.200 0.071 0.000 1.072 151 S CB 2.049 65.282 63.200 0.056 0.000 1.027 151 S HN 0.294 nan 8.310 nan 0.000 0.500 152 V N 3.039 123.007 119.914 0.091 0.000 2.444 152 V HA 0.528 4.648 4.120 0.001 0.000 0.294 152 V C -0.771 175.367 176.094 0.074 0.000 1.022 152 V CA -0.575 61.780 62.300 0.091 0.000 0.850 152 V CB 1.586 33.466 31.823 0.095 0.000 0.992 152 V HN 0.975 nan 8.190 nan 0.000 0.426 153 D N 5.508 125.952 120.400 0.073 0.000 2.619 153 D HA 0.446 5.086 4.640 0.001 0.000 0.241 153 D C -2.727 173.606 176.300 0.055 0.000 1.087 153 D CA -1.197 52.839 54.000 0.059 0.000 0.851 153 D CB 3.379 44.214 40.800 0.058 0.000 1.474 153 D HN 0.253 nan 8.370 nan 0.000 0.478 154 P HA 0.014 nan 4.420 nan 0.000 0.271 154 P C 0.323 177.649 177.300 0.043 0.000 1.216 154 P CA -0.160 62.961 63.100 0.036 0.000 0.776 154 P CB 0.657 32.372 31.700 0.025 0.000 0.881 155 T N 1.552 116.134 114.554 0.047 0.000 2.649 155 T HA 0.104 4.455 4.350 0.001 0.000 0.337 155 T C 0.474 175.200 174.700 0.042 0.000 1.070 155 T CA 0.288 62.419 62.100 0.052 0.000 1.052 155 T CB -0.207 68.697 68.868 0.060 0.000 0.994 155 T HN 0.619 nan 8.240 nan 0.000 0.544 156 T N 1.362 115.942 114.554 0.043 0.000 2.882 156 T HA 0.398 4.748 4.350 0.001 0.000 0.287 156 T C -0.409 174.311 174.700 0.033 0.000 1.014 156 T CA -0.810 61.311 62.100 0.034 0.000 1.049 156 T CB 0.746 69.633 68.868 0.032 0.000 1.001 156 T HN 0.502 nan 8.240 nan 0.000 0.525 157 E N 2.554 122.769 120.200 0.024 0.000 2.183 157 E HA 0.225 4.576 4.350 0.001 0.000 0.250 157 E C -0.081 176.527 176.600 0.015 0.000 0.901 157 E CA -0.559 55.853 56.400 0.019 0.000 0.741 157 E CB 1.084 30.792 29.700 0.013 0.000 1.182 157 E HN 0.842 nan 8.360 nan 0.000 0.425 158 N N -0.387 118.323 118.700 0.016 0.000 2.218 158 N HA -0.071 4.669 4.740 0.001 0.000 0.224 158 N C 0.231 175.739 175.510 -0.002 0.000 1.248 158 N CA -0.174 52.881 53.050 0.009 0.000 0.875 158 N CB 0.150 38.646 38.487 0.015 0.000 1.165 158 N HN 0.110 nan 8.380 nan 0.000 0.485 159 S N 0.062 115.760 115.700 -0.004 0.000 2.586 159 S HA 0.270 4.740 4.470 0.001 0.000 0.274 159 S C -0.186 174.380 174.600 -0.057 0.000 1.281 159 S CA -0.854 57.323 58.200 -0.038 0.000 1.035 159 S CB 1.648 64.822 63.200 -0.044 0.000 0.962 159 S HN 0.168 nan 8.310 nan 0.000 0.512 160 D N 0.299 120.647 120.400 -0.087 0.000 2.368 160 D HA 0.031 4.671 4.640 0.001 0.000 0.240 160 D C 0.297 176.537 176.300 -0.101 0.000 1.169 160 D CA -0.142 53.807 54.000 -0.085 0.000 0.906 160 D CB 0.792 41.539 40.800 -0.088 0.000 1.187 160 D HN 0.539 nan 8.370 nan 0.000 0.435 161 D N 0.838 121.195 120.400 -0.071 0.000 2.224 161 D HA -0.079 4.561 4.640 0.001 0.000 0.205 161 D C 1.210 177.470 176.300 -0.067 0.000 0.965 161 D CA 0.820 54.788 54.000 -0.054 0.000 0.852 161 D CB 0.175 40.947 40.800 -0.047 0.000 0.947 161 D HN 0.123 nan 8.370 nan 0.000 0.494 162 S N 0.121 115.772 115.700 -0.082 0.000 2.540 162 S HA -0.011 4.459 4.470 0.001 0.000 0.218 162 S C 1.564 176.138 174.600 -0.042 0.000 0.977 162 S CA -0.210 57.969 58.200 -0.035 0.000 0.918 162 S CB 0.728 63.910 63.200 -0.030 0.000 0.806 162 S HN 0.232 nan 8.310 nan 0.000 0.496 163 E N 0.874 120.959 120.200 -0.193 0.000 2.097 163 E HA -0.214 4.137 4.350 0.001 0.000 0.196 163 E C 0.740 177.167 176.600 -0.288 0.000 1.000 163 E CA 1.773 57.975 56.400 -0.328 0.000 0.804 163 E CB -0.128 29.221 29.700 -0.585 0.000 0.740 163 E HN 0.588 nan 8.360 nan 0.000 0.454 164 Y N -1.438 118.826 120.300 -0.060 0.000 2.449 164 Y HA 0.226 4.776 4.550 0.000 0.000 0.254 164 Y C 0.108 175.943 175.900 -0.109 0.000 1.140 164 Y CA -0.744 57.244 58.100 -0.187 0.000 1.272 164 Y CB -0.164 37.955 38.460 -0.568 0.000 1.114 164 Y HN -0.007 nan 8.280 nan 0.000 0.525 165 F N 1.142 121.074 119.950 -0.030 0.000 2.484 165 F HA 0.224 4.751 4.527 0.001 0.000 0.360 165 F C 1.017 176.808 175.800 -0.015 0.000 1.101 165 F CA -0.598 57.393 58.000 -0.013 0.000 1.251 165 F CB 0.643 39.643 39.000 -0.001 0.000 1.132 165 F HN -0.239 nan 8.300 nan 0.000 0.570 166 S N 4.810 120.084 115.700 -0.710 0.000 2.525 166 S HA -0.010 4.460 4.470 0.001 0.000 0.285 166 S C 1.096 175.464 174.600 -0.386 0.000 1.283 166 S CA -0.148 57.772 58.200 -0.466 0.000 1.072 166 S CB 0.346 63.309 63.200 -0.395 0.000 0.867 166 S HN 0.822 nan 8.310 nan 0.000 0.492 167 Q N 4.003 123.598 119.800 -0.342 0.000 2.436 167 Q HA -0.091 4.249 4.340 0.001 0.000 0.209 167 Q C 0.225 176.000 176.000 -0.376 0.000 0.965 167 Q CA 1.374 56.962 55.803 -0.358 0.000 0.910 167 Q CB -0.251 28.183 28.738 -0.506 0.000 0.980 167 Q HN 0.897 nan 8.270 nan 0.000 0.491 168 Y N 0.745 121.014 120.300 -0.051 0.000 2.462 168 Y HA 0.259 4.810 4.550 0.001 0.000 0.261 168 Y C 1.060 176.939 175.900 -0.035 0.000 1.146 168 Y CA -0.468 57.611 58.100 -0.035 0.000 1.283 168 Y CB 0.378 38.817 38.460 -0.036 0.000 1.090 168 Y HN 0.040 nan 8.280 nan 0.000 0.526 169 S N 0.795 116.517 115.700 0.037 0.000 2.563 169 S HA -0.011 4.460 4.470 0.001 0.000 0.284 169 S C 1.507 176.165 174.600 0.096 0.000 1.331 169 S CA -0.362 57.887 58.200 0.081 0.000 1.047 169 S CB 0.680 63.909 63.200 0.049 0.000 0.859 169 S HN 0.461 nan 8.310 nan 0.000 0.514 170 R N 1.675 122.179 120.500 0.006 0.000 2.237 170 R HA 0.040 4.380 4.340 0.001 0.000 0.219 170 R C -0.346 175.688 176.300 -0.444 0.000 1.080 170 R CA 0.864 56.787 56.100 -0.295 0.000 0.995 170 R CB -0.056 29.896 30.300 -0.579 0.000 0.875 170 R HN 0.556 nan 8.270 nan 0.000 0.462 171 F N -0.046 120.037 119.950 0.221 0.000 2.575 171 F HA 0.290 4.818 4.527 0.001 0.000 0.330 171 F C 0.157 176.140 175.800 0.305 0.000 1.056 171 F CA -1.213 56.947 58.000 0.266 0.000 0.964 171 F CB 1.246 40.456 39.000 0.350 0.000 1.258 171 F HN -0.103 nan 8.300 nan 0.000 0.484 172 E N 0.535 120.954 120.200 0.365 0.000 2.317 172 E HA 0.604 4.954 4.350 0.001 0.000 0.270 172 E C -1.569 174.996 176.600 -0.059 0.000 0.885 172 E CA -0.801 55.682 56.400 0.139 0.000 0.760 172 E CB 2.473 32.233 29.700 0.100 0.000 1.227 172 E HN 0.521 nan 8.360 nan 0.000 0.434 173 I N 3.284 123.656 120.570 -0.331 0.000 2.342 173 I HA 0.095 4.265 4.170 0.001 0.000 0.291 173 I C 0.811 176.832 176.117 -0.160 0.000 1.010 173 I CA -0.373 60.731 61.300 -0.327 0.000 1.308 173 I CB 0.862 38.532 38.000 -0.550 0.000 1.400 173 I HN 0.585 nan 8.210 nan 0.000 0.488 174 L N 3.947 125.106 121.223 -0.106 0.000 2.262 174 L HA 0.277 4.617 4.340 0.001 0.000 0.197 174 L C 0.346 177.171 176.870 -0.075 0.000 1.073 174 L CA 0.790 55.584 54.840 -0.076 0.000 0.800 174 L CB 0.066 42.088 42.059 -0.062 0.000 0.987 174 L HN 0.590 nan 8.230 nan 0.000 0.470 175 D N -1.381 118.971 120.400 -0.080 0.000 2.736 175 D HA 0.421 5.062 4.640 0.001 0.000 0.223 175 D C -1.522 174.734 176.300 -0.072 0.000 1.231 175 D CA -0.153 53.807 54.000 -0.067 0.000 0.818 175 D CB 3.311 44.081 40.800 -0.049 0.000 1.587 175 D HN -0.340 nan 8.370 nan 0.000 0.463 176 V N 2.200 122.087 119.914 -0.045 0.000 2.482 176 V HA 0.522 4.643 4.120 0.001 0.000 0.295 176 V C -0.138 175.956 176.094 0.001 0.000 1.026 176 V CA -0.563 61.728 62.300 -0.015 0.000 0.856 176 V CB 1.662 33.514 31.823 0.049 0.000 1.001 176 V HN 0.706 nan 8.190 nan 0.000 0.424 177 T N 1.944 116.497 114.554 -0.003 0.000 2.863 177 T HA 0.626 4.977 4.350 0.001 0.000 0.285 177 T C -0.719 173.983 174.700 0.004 0.000 1.009 177 T CA -0.877 61.223 62.100 -0.000 0.000 0.989 177 T CB 2.119 70.982 68.868 -0.008 0.000 1.004 177 T HN 0.523 nan 8.240 nan 0.000 0.455 178 Q N 1.865 121.668 119.800 0.005 0.000 2.571 178 Q HA 0.289 4.630 4.340 0.001 0.000 0.243 178 Q C -0.483 175.519 176.000 0.003 0.000 1.055 178 Q CA -0.618 55.186 55.803 0.002 0.000 0.815 178 Q CB 1.794 30.535 28.738 0.006 0.000 1.151 178 Q HN 0.705 nan 8.270 nan 0.000 0.519 179 K N 1.818 122.218 120.400 0.001 0.000 2.168 179 K HA 0.192 4.513 4.320 0.001 0.000 0.258 179 K C -0.396 176.210 176.600 0.011 0.000 1.010 179 K CA -0.300 55.991 56.287 0.006 0.000 0.929 179 K CB 0.898 33.402 32.500 0.006 0.000 0.998 179 K HN 0.068 nan 8.250 nan 0.000 0.479 180 K N 2.950 123.361 120.400 0.018 0.000 2.292 180 K HA 0.298 4.618 4.320 0.001 0.000 0.257 180 K C -1.440 175.180 176.600 0.034 0.000 0.940 180 K CA -0.639 55.665 56.287 0.028 0.000 0.811 180 K CB 1.090 33.608 32.500 0.029 0.000 1.120 180 K HN 0.778 nan 8.250 nan 0.000 0.428 181 N N 1.045 119.776 118.700 0.050 0.000 2.240 181 N HA 0.176 4.917 4.740 0.001 0.000 0.302 181 N C -1.402 174.155 175.510 0.079 0.000 1.106 181 N CA -0.550 52.536 53.050 0.060 0.000 0.778 181 N CB 2.097 40.628 38.487 0.074 0.000 1.431 181 N HN 0.344 nan 8.380 nan 0.000 0.479 182 S N 0.977 116.711 115.700 0.056 0.000 2.669 182 S HA 0.485 4.956 4.470 0.001 0.000 0.315 182 S C -0.940 173.673 174.600 0.020 0.000 1.106 182 S CA -0.557 57.679 58.200 0.061 0.000 1.107 182 S CB 0.054 63.275 63.200 0.034 0.000 0.990 182 S HN 0.262 nan 8.310 nan 0.000 0.471 183 V N 4.509 124.443 119.914 0.034 0.000 2.417 183 V HA 0.508 4.628 4.120 0.001 0.000 0.291 183 V C 0.242 176.216 176.094 -0.200 0.000 1.024 183 V CA -0.726 61.466 62.300 -0.179 0.000 0.861 183 V CB 1.752 33.331 31.823 -0.407 0.000 0.985 183 V HN 0.754 nan 8.190 nan 0.000 0.436 184 T N 5.029 119.439 114.554 -0.240 0.000 2.743 184 T HA 0.579 4.929 4.350 0.001 0.000 0.292 184 T C -0.647 173.918 174.700 -0.226 0.000 0.972 184 T CA 0.014 62.048 62.100 -0.110 0.000 0.967 184 T CB 0.087 68.924 68.868 -0.052 0.000 0.926 184 T HN 0.449 nan 8.240 nan 0.000 0.459 185 Y N 0.749 121.078 120.300 0.049 0.000 2.432 185 Y HA 0.339 4.890 4.550 0.001 0.000 0.322 185 Y C 1.980 177.872 175.900 -0.013 0.000 1.246 185 Y CA -0.742 57.353 58.100 -0.009 0.000 1.268 185 Y CB 0.987 39.402 38.460 -0.076 0.000 1.276 185 Y HN 0.542 nan 8.280 nan 0.000 0.499 186 S N 0.181 115.966 115.700 0.141 0.000 2.399 186 S HA -0.209 4.261 4.470 0.001 0.000 0.231 186 S C 2.028 176.657 174.600 0.049 0.000 1.022 186 S CA 1.679 59.920 58.200 0.068 0.000 0.983 186 S CB -0.629 62.599 63.200 0.047 0.000 0.803 186 S HN 0.939 nan 8.310 nan 0.000 0.480 187 C N 0.525 119.848 119.300 0.038 0.000 2.410 187 C HA 0.188 4.649 4.460 0.001 0.000 0.281 187 C C 0.950 175.937 174.990 -0.004 0.000 1.318 187 C CA -0.968 58.035 59.018 -0.024 0.000 1.776 187 C CB -2.118 25.548 27.740 -0.123 0.000 1.942 187 C HN 0.586 nan 8.230 nan 0.000 0.508 188 C N -0.256 119.077 119.300 0.055 0.000 2.891 188 C HA 0.457 4.917 4.460 0.001 0.000 0.342 188 C C -1.368 173.693 174.990 0.118 0.000 1.126 188 C CA -0.571 58.505 59.018 0.097 0.000 1.322 188 C CB 1.482 29.316 27.740 0.156 0.000 1.763 188 C HN 0.247 nan 8.230 nan 0.000 0.491 189 P HA -0.014 nan 4.420 nan 0.000 0.225 189 P C 0.185 177.473 177.300 -0.020 0.000 1.156 189 P CA 1.335 64.443 63.100 0.015 0.000 0.787 189 P CB 0.519 32.209 31.700 -0.017 0.000 0.802 190 E N 0.043 120.225 120.200 -0.030 0.000 2.250 190 E HA 0.506 4.857 4.350 0.001 0.000 0.265 190 E C -0.191 176.329 176.600 -0.134 0.000 1.033 190 E CA -0.839 55.441 56.400 -0.201 0.000 0.888 190 E CB 1.517 30.905 29.700 -0.519 0.000 1.151 190 E HN -0.033 nan 8.360 nan 0.000 0.412 191 A N 1.851 124.552 122.820 -0.199 0.000 2.331 191 A HA 0.441 4.761 4.320 0.001 0.000 0.283 191 A C -1.215 176.247 177.584 -0.204 0.000 1.142 191 A CA -0.296 51.692 52.037 -0.082 0.000 0.812 191 A CB 0.043 19.014 19.000 -0.048 0.000 1.074 191 A HN 0.494 nan 8.150 nan 0.000 0.497 192 Y N 1.132 121.537 120.300 0.175 0.000 2.335 192 Y HA 0.337 4.887 4.550 0.001 0.000 0.338 192 Y C 0.574 176.613 175.900 0.231 0.000 0.977 192 Y CA -0.359 57.881 58.100 0.233 0.000 1.114 192 Y CB 1.497 40.122 38.460 0.275 0.000 1.182 192 Y HN 0.681 nan 8.280 nan 0.000 0.463 193 E N 2.762 123.137 120.200 0.291 0.000 2.301 193 E HA 0.269 4.619 4.350 0.001 0.000 0.275 193 E C -1.150 175.596 176.600 0.244 0.000 1.030 193 E CA -0.483 56.047 56.400 0.216 0.000 0.852 193 E CB 1.088 30.871 29.700 0.139 0.000 1.060 193 E HN 0.703 nan 8.360 nan 0.000 0.401 194 D N -0.955 119.549 120.400 0.173 0.000 2.570 194 D HA 0.394 5.035 4.640 0.001 0.000 0.244 194 D C -1.308 175.008 176.300 0.028 0.000 1.178 194 D CA -0.784 53.259 54.000 0.072 0.000 0.881 194 D CB 1.133 41.930 40.800 -0.005 0.000 1.453 194 D HN 0.104 nan 8.370 nan 0.000 0.447 195 V N 0.450 120.348 119.914 -0.026 0.000 2.370 195 V HA 0.332 4.452 4.120 0.001 0.000 0.283 195 V C -0.279 175.779 176.094 -0.061 0.000 1.023 195 V CA -0.693 61.592 62.300 -0.025 0.000 0.857 195 V CB 1.208 33.020 31.823 -0.018 0.000 0.985 195 V HN 0.638 nan 8.190 nan 0.000 0.443 196 E N 4.210 124.390 120.200 -0.034 0.000 2.081 196 E HA 0.431 4.782 4.350 0.001 0.000 0.281 196 E C -1.245 175.330 176.600 -0.041 0.000 0.986 196 E CA -0.440 55.937 56.400 -0.040 0.000 0.796 196 E CB 1.484 31.181 29.700 -0.006 0.000 1.085 196 E HN 0.513 nan 8.360 nan 0.000 0.398 197 V N 3.957 123.831 119.914 -0.067 0.000 2.383 197 V HA 0.182 4.302 4.120 0.001 0.000 0.275 197 V C -0.104 175.964 176.094 -0.044 0.000 1.036 197 V CA -0.581 61.695 62.300 -0.041 0.000 0.889 197 V CB 1.428 33.223 31.823 -0.046 0.000 0.985 197 V HN 0.596 nan 8.190 nan 0.000 0.459 198 S N 5.915 121.597 115.700 -0.030 0.000 2.423 198 S HA 0.460 4.930 4.470 0.001 0.000 0.317 198 S C -0.403 174.151 174.600 -0.078 0.000 1.065 198 S CA -0.362 57.808 58.200 -0.050 0.000 1.111 198 S CB 0.844 64.024 63.200 -0.033 0.000 0.968 198 S HN 0.586 nan 8.310 nan 0.000 0.474 199 L N 4.784 125.915 121.223 -0.152 0.000 2.270 199 L HA 0.462 4.803 4.340 0.001 0.000 0.286 199 L C -0.286 176.549 176.870 -0.057 0.000 1.059 199 L CA -0.246 54.428 54.840 -0.276 0.000 0.839 199 L CB 0.133 41.769 42.059 -0.705 0.000 1.221 199 L HN 0.429 nan 8.230 nan 0.000 0.431 200 N N 5.410 124.077 118.700 -0.055 0.000 2.414 200 N HA 0.459 5.199 4.740 0.001 0.000 0.256 200 N C -1.142 174.382 175.510 0.022 0.000 1.029 200 N CA -0.152 52.885 53.050 -0.023 0.000 0.948 200 N CB 0.230 38.680 38.487 -0.060 0.000 1.102 200 N HN 0.474 nan 8.380 nan 0.000 0.496 201 F N 1.185 121.025 119.950 -0.184 0.000 2.662 201 F HA 0.729 5.256 4.527 0.000 0.000 0.312 201 F C -0.931 174.835 175.800 -0.057 0.000 1.113 201 F CA -1.267 56.635 58.000 -0.165 0.000 0.951 201 F CB 1.357 40.205 39.000 -0.252 0.000 1.344 201 F HN 0.414 nan 8.300 nan 0.000 0.462 202 R N 1.436 121.938 120.500 0.003 0.000 2.710 202 R HA 0.440 4.781 4.340 0.001 0.000 0.270 202 R C -1.807 174.661 176.300 0.281 0.000 1.021 202 R CA -1.201 54.891 56.100 -0.013 0.000 0.889 202 R CB 1.914 32.182 30.300 -0.054 0.000 1.243 202 R HN 0.794 nan 8.270 nan 0.000 0.464 203 K N 2.123 122.671 120.400 0.246 0.000 2.401 203 K HA 0.089 4.409 4.320 0.001 0.000 0.278 203 K C -0.566 176.039 176.600 0.009 0.000 1.018 203 K CA 0.009 56.349 56.287 0.090 0.000 0.981 203 K CB 0.695 33.202 32.500 0.011 0.000 0.933 203 K HN 0.474 nan 8.250 nan 0.000 0.477 204 K N 1.233 121.605 120.400 -0.047 0.000 2.355 204 K HA 0.071 4.391 4.320 0.001 0.000 0.270 204 K C 0.527 177.107 176.600 -0.033 0.000 1.003 204 K CA -0.243 56.031 56.287 -0.021 0.000 0.957 204 K CB 0.827 33.315 32.500 -0.021 0.000 0.939 204 K HN 0.715 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.790 108.800 -0.017 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 205 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925