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 3fys_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMNIAVVTDS TAYIPKEMRE QHQIHMIPLQ VVFREETYRE EIELDWKSFY DATA SEQUENCE EEVKKHNELP TTSQPPIGEL VALYEELGKS YDAVISIHLS SGISGTFSSA DATA SEQUENCE AAADSMVDNI DVYPFDSEIS CLAQGFYALK AAELIKNGAS SPEDIIKELE DATA SEQUENCE EMKKTVRAYF MVDDLAHLQR GGRLSSAQAF IGSLLKVKPI LHFDNKVIVP DATA SEQUENCE FEKIRTRKKA ISRIYELLDE DASKGLPMRA AVIHANREEE AAKIIEELSA DATA SEQUENCE KYPHVEFYNS YFGAVIGTHL GEGALGICWC FK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.001 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 M N 2.059 121.662 119.600 0.004 0.000 2.242 1 M HA 0.603 5.117 4.480 0.056 0.000 0.344 1 M C -0.880 175.439 176.300 0.031 0.000 1.140 1 M CA -0.104 55.205 55.300 0.014 0.000 1.160 1 M CB -0.286 32.323 32.600 0.016 0.000 1.491 1 M HN 0.395 nan 8.290 nan 0.000 0.459 2 N N 2.668 121.402 118.700 0.056 0.000 2.444 2 N HA 0.507 5.281 4.740 0.056 0.000 0.271 2 N C -1.362 174.301 175.510 0.255 0.000 1.069 2 N CA -0.246 52.883 53.050 0.132 0.000 0.965 2 N CB 0.964 39.475 38.487 0.040 0.000 1.092 2 N HN 0.558 nan 8.380 nan 0.000 0.476 3 I N 1.943 122.658 120.570 0.241 0.000 2.389 3 I HA 0.473 4.677 4.170 0.056 0.000 0.288 3 I C 0.055 176.149 176.117 -0.038 0.000 0.999 3 I CA -0.829 60.526 61.300 0.091 0.000 1.129 3 I CB 1.632 39.616 38.000 -0.027 0.000 1.288 3 I HN 0.452 nan 8.210 nan 0.000 0.444 4 A N 6.148 128.742 122.820 -0.376 0.000 2.271 4 A HA 0.810 5.164 4.320 0.056 0.000 0.288 4 A C -0.467 176.969 177.584 -0.245 0.000 1.094 4 A CA -0.444 51.178 52.037 -0.691 0.000 0.828 4 A CB 1.111 19.442 19.000 -1.116 0.000 1.091 4 A HN 0.465 nan 8.150 nan 0.000 0.493 5 V N 1.309 121.147 119.914 -0.126 0.000 2.487 5 V HA 0.483 4.637 4.120 0.056 0.000 0.298 5 V C -0.494 175.620 176.094 0.033 0.000 1.028 5 V CA -0.392 61.883 62.300 -0.042 0.000 0.860 5 V CB 1.455 33.259 31.823 -0.033 0.000 0.991 5 V HN 0.674 nan 8.190 nan 0.000 0.427 6 V N 3.587 123.515 119.914 0.024 0.000 2.715 6 V HA 0.775 4.929 4.120 0.056 0.000 0.310 6 V C -0.016 176.050 176.094 -0.048 0.000 1.054 6 V CA -0.247 62.085 62.300 0.054 0.000 0.928 6 V CB 2.389 34.299 31.823 0.145 0.000 1.007 6 V HN 0.931 nan 8.190 nan 0.000 0.437 7 T N 1.624 116.153 114.554 -0.041 0.000 2.883 7 T HA 0.502 4.886 4.350 0.056 0.000 0.301 7 T C -1.333 173.358 174.700 -0.015 0.000 1.158 7 T CA -0.631 61.400 62.100 -0.115 0.000 1.007 7 T CB 1.671 70.477 68.868 -0.103 0.000 1.186 7 T HN 0.946 nan 8.240 nan 0.000 0.499 8 D N 0.550 120.974 120.400 0.040 0.000 2.387 8 D HA 0.342 5.016 4.640 0.056 0.000 0.251 8 D C 1.542 177.797 176.300 -0.075 0.000 1.141 8 D CA -0.132 53.911 54.000 0.072 0.000 0.987 8 D CB 0.654 41.558 40.800 0.173 0.000 1.116 8 D HN 0.395 nan 8.370 nan 0.000 0.491 9 S N -0.557 115.086 115.700 -0.096 0.000 2.400 9 S HA -0.283 4.221 4.470 0.056 0.000 0.232 9 S C 1.900 176.200 174.600 -0.499 0.000 1.025 9 S CA 1.434 59.533 58.200 -0.169 0.000 0.993 9 S CB -1.519 61.636 63.200 -0.075 0.000 0.808 9 S HN 0.774 nan 8.310 nan 0.000 0.478 10 T N -0.696 113.531 114.554 -0.546 0.000 3.155 10 T HA 0.325 4.709 4.350 0.056 0.000 0.264 10 T C 1.680 175.847 174.700 -0.888 0.000 1.160 10 T CA 0.681 62.210 62.100 -0.952 0.000 1.075 10 T CB -0.499 68.123 68.868 -0.409 0.000 0.921 10 T HN 0.533 nan 8.240 nan 0.000 0.533 11 A N 0.646 123.139 122.820 -0.545 0.000 2.015 11 A HA 0.153 4.507 4.320 0.056 0.000 0.219 11 A C 1.147 178.527 177.584 -0.341 0.000 1.163 11 A CA 0.660 52.474 52.037 -0.372 0.000 0.646 11 A CB -1.156 17.701 19.000 -0.240 0.000 0.806 11 A HN 0.751 nan 8.150 nan 0.000 0.448 12 Y N -1.773 118.416 120.300 -0.184 0.000 3.491 12 Y HA -0.199 4.382 4.550 0.051 0.000 0.215 12 Y C -0.029 175.702 175.900 -0.281 0.000 1.219 12 Y CA -0.134 57.817 58.100 -0.248 0.000 1.485 12 Y CB -2.122 36.041 38.460 -0.495 0.000 1.450 12 Y HN 0.351 nan 8.280 nan 0.000 0.603 13 I N 2.351 122.875 120.570 -0.078 0.000 2.471 13 I HA 0.114 4.317 4.170 0.056 0.000 0.286 13 I C -1.788 174.349 176.117 0.033 0.000 1.079 13 I CA -1.833 59.422 61.300 -0.075 0.000 1.398 13 I CB 0.413 38.355 38.000 -0.097 0.000 1.403 13 I HN -0.153 nan 8.210 nan 0.000 0.530 14 P HA -0.032 nan 4.420 nan 0.000 0.265 14 P C 0.446 177.811 177.300 0.109 0.000 1.193 14 P CA -0.156 63.028 63.100 0.139 0.000 0.765 14 P CB 0.604 32.394 31.700 0.150 0.000 0.823 15 K N 4.647 125.120 120.400 0.121 0.000 2.113 15 K HA -0.234 4.119 4.320 0.056 0.000 0.208 15 K C 1.522 178.169 176.600 0.077 0.000 1.047 15 K CA 1.709 58.049 56.287 0.089 0.000 0.928 15 K CB -0.210 32.343 32.500 0.089 0.000 0.716 15 K HN 0.439 nan 8.250 nan 0.000 0.446 16 E N 0.978 121.231 120.200 0.089 0.000 2.153 16 E HA -0.253 4.131 4.350 0.056 0.000 0.194 16 E C 2.004 178.668 176.600 0.105 0.000 0.988 16 E CA 1.376 57.827 56.400 0.086 0.000 0.811 16 E CB -0.453 29.299 29.700 0.087 0.000 0.746 16 E HN 0.565 nan 8.360 nan 0.000 0.466 17 M N 0.362 120.032 119.600 0.117 0.000 2.236 17 M HA -0.000 4.514 4.480 0.056 0.000 0.266 17 M C 2.384 178.782 176.300 0.164 0.000 1.070 17 M CA 0.996 56.388 55.300 0.154 0.000 1.137 17 M CB 0.123 32.778 32.600 0.091 0.000 1.378 17 M HN -0.049 nan 8.290 nan 0.000 0.426 18 R N 0.067 120.614 120.500 0.078 0.000 2.096 18 R HA -0.145 4.229 4.340 0.056 0.000 0.235 18 R C 1.886 178.212 176.300 0.044 0.000 1.127 18 R CA 1.718 57.844 56.100 0.043 0.000 0.968 18 R CB -0.270 30.034 30.300 0.007 0.000 0.861 18 R HN 0.542 nan 8.270 nan 0.000 0.440 19 E N 0.581 120.810 120.200 0.048 0.000 2.047 19 E HA -0.212 4.172 4.350 0.056 0.000 0.191 19 E C 2.099 178.721 176.600 0.036 0.000 0.987 19 E CA 1.073 57.486 56.400 0.022 0.000 0.799 19 E CB 0.004 29.721 29.700 0.028 0.000 0.752 19 E HN 0.357 nan 8.360 nan 0.000 0.449 20 Q N -0.138 119.712 119.800 0.083 0.000 2.133 20 Q HA -0.206 4.168 4.340 0.056 0.000 0.208 20 Q C 1.301 177.241 176.000 -0.099 0.000 0.991 20 Q CA 1.650 57.461 55.803 0.014 0.000 0.867 20 Q CB -0.145 28.643 28.738 0.084 0.000 0.911 20 Q HN 0.429 nan 8.270 nan 0.000 0.417 21 H N -1.414 117.653 119.070 -0.006 0.000 2.594 21 H HA 0.180 4.767 4.556 0.052 0.000 0.279 21 H C -0.272 175.039 175.328 -0.029 0.000 1.042 21 H CA 0.086 56.128 56.048 -0.010 0.000 1.177 21 H CB 0.732 30.492 29.762 -0.004 0.000 1.524 21 H HN 0.105 nan 8.280 nan 0.000 0.537 22 Q N 0.158 119.976 119.800 0.031 0.000 2.493 22 Q HA -0.137 4.237 4.340 0.056 0.000 0.278 22 Q C -1.173 174.763 176.000 -0.106 0.000 1.216 22 Q CA 0.276 56.050 55.803 -0.048 0.000 0.875 22 Q CB -1.793 26.959 28.738 0.023 0.000 1.262 22 Q HN 0.563 nan 8.270 nan 0.000 0.468 23 I N 1.616 122.122 120.570 -0.108 0.000 2.328 23 I HA 0.278 4.482 4.170 0.056 0.000 0.287 23 I C 0.463 176.485 176.117 -0.157 0.000 1.012 23 I CA -0.854 60.394 61.300 -0.086 0.000 1.195 23 I CB 0.895 38.877 38.000 -0.030 0.000 1.350 23 I HN 0.186 nan 8.210 nan 0.000 0.464 24 H N 5.911 124.975 119.070 -0.009 0.000 2.547 24 H HA 0.581 5.157 4.556 0.033 0.000 0.362 24 H C -0.092 175.234 175.328 -0.004 0.000 1.181 24 H CA -0.369 55.679 56.048 -0.000 0.000 1.376 24 H CB 1.172 30.931 29.762 -0.005 0.000 1.488 24 H HN 0.561 nan 8.280 nan 0.000 0.583 25 M N 1.383 121.056 119.600 0.121 0.000 2.378 25 M HA 0.438 4.951 4.480 0.056 0.000 0.289 25 M C -2.010 174.318 176.300 0.046 0.000 1.136 25 M CA -0.845 54.492 55.300 0.062 0.000 0.917 25 M CB 1.681 34.296 32.600 0.025 0.000 1.669 25 M HN 0.460 nan 8.290 nan 0.000 0.461 26 I N 5.032 125.623 120.570 0.035 0.000 2.362 26 I HA 0.777 4.981 4.170 0.056 0.000 0.289 26 I C -2.604 173.513 176.117 -0.000 0.000 0.994 26 I CA -1.960 59.343 61.300 0.004 0.000 1.158 26 I CB 1.824 39.812 38.000 -0.019 0.000 1.315 26 I HN 0.642 nan 8.210 nan 0.000 0.451 27 P HA 0.339 nan 4.420 nan 0.000 0.282 27 P C -0.988 176.301 177.300 -0.019 0.000 1.249 27 P CA -0.429 62.668 63.100 -0.006 0.000 0.806 27 P CB 0.955 32.663 31.700 0.014 0.000 0.984 28 L N 1.771 122.980 121.223 -0.024 0.000 2.431 28 L HA 0.358 4.732 4.340 0.056 0.000 0.260 28 L C 0.922 177.784 176.870 -0.013 0.000 1.098 28 L CA -0.040 54.785 54.840 -0.026 0.000 0.800 28 L CB 0.234 42.274 42.059 -0.032 0.000 1.210 28 L HN 0.327 nan 8.230 nan 0.000 0.465 29 Q N -0.009 119.781 119.800 -0.016 0.000 2.309 29 Q HA 0.579 4.953 4.340 0.056 0.000 0.264 29 Q C -1.292 174.684 176.000 -0.039 0.000 1.008 29 Q CA -0.763 55.029 55.803 -0.017 0.000 0.853 29 Q CB 2.815 31.539 28.738 -0.023 0.000 1.314 29 Q HN 0.382 nan 8.270 nan 0.000 0.448 30 V N 3.196 123.072 119.914 -0.064 0.000 2.370 30 V HA 0.399 4.552 4.120 0.056 0.000 0.283 30 V C -0.905 175.054 176.094 -0.224 0.000 1.023 30 V CA -0.521 61.679 62.300 -0.166 0.000 0.857 30 V CB 1.484 33.151 31.823 -0.261 0.000 0.985 30 V HN 0.578 nan 8.190 nan 0.000 0.443 31 V N 8.502 128.287 119.914 -0.215 0.000 2.370 31 V HA 0.527 4.681 4.120 0.056 0.000 0.279 31 V C -0.178 175.835 176.094 -0.135 0.000 1.029 31 V CA -0.310 61.907 62.300 -0.137 0.000 0.870 31 V CB 0.980 32.778 31.823 -0.041 0.000 0.984 31 V HN 0.744 nan 8.190 nan 0.000 0.451 32 F N 2.811 122.840 119.950 0.131 0.000 2.535 32 F HA 0.590 5.152 4.527 0.058 0.000 0.367 32 F C 1.614 177.444 175.800 0.050 0.000 1.096 32 F CA -1.281 56.784 58.000 0.109 0.000 1.088 32 F CB 0.770 39.866 39.000 0.159 0.000 1.387 32 F HN 0.286 nan 8.300 nan 0.000 0.494 33 R N -0.158 120.504 120.500 0.269 0.000 2.066 33 R HA -0.132 4.242 4.340 0.056 0.000 0.232 33 R C 1.590 177.940 176.300 0.083 0.000 1.131 33 R CA 1.823 57.998 56.100 0.124 0.000 0.955 33 R CB -0.131 30.212 30.300 0.071 0.000 0.851 33 R HN 0.597 nan 8.270 nan 0.000 0.432 34 E N -0.041 120.205 120.200 0.077 0.000 2.045 34 E HA -0.022 4.362 4.350 0.056 0.000 0.190 34 E C -0.042 176.572 176.600 0.024 0.000 0.968 34 E CA 0.703 57.124 56.400 0.035 0.000 0.813 34 E CB 0.299 30.004 29.700 0.009 0.000 0.780 34 E HN -0.021 nan 8.360 nan 0.000 0.455 35 E N -0.547 119.688 120.200 0.060 0.000 2.207 35 E HA 0.301 4.685 4.350 0.056 0.000 0.270 35 E C -1.200 175.326 176.600 -0.123 0.000 0.927 35 E CA -0.458 55.877 56.400 -0.108 0.000 0.799 35 E CB 1.725 31.255 29.700 -0.284 0.000 1.172 35 E HN -0.031 nan 8.360 nan 0.000 0.404 36 T N 2.993 117.386 114.554 -0.270 0.000 2.779 36 T HA 0.547 4.930 4.350 0.056 0.000 0.280 36 T C -1.296 173.204 174.700 -0.332 0.000 0.987 36 T CA -0.383 61.595 62.100 -0.203 0.000 0.966 36 T CB 0.004 68.808 68.868 -0.108 0.000 0.933 36 T HN 0.309 nan 8.240 nan 0.000 0.442 37 Y N 2.350 122.617 120.300 -0.055 0.000 2.487 37 Y HA 0.570 5.149 4.550 0.047 0.000 0.337 37 Y C 0.963 176.842 175.900 -0.035 0.000 1.076 37 Y CA -1.308 56.779 58.100 -0.020 0.000 1.115 37 Y CB 1.265 39.733 38.460 0.013 0.000 1.235 37 Y HN 0.439 nan 8.280 nan 0.000 0.468 38 R N 2.182 122.769 120.500 0.145 0.000 2.210 38 R HA 0.143 4.517 4.340 0.056 0.000 0.338 38 R C -0.181 176.180 176.300 0.102 0.000 1.062 38 R CA -0.533 55.617 56.100 0.085 0.000 0.902 38 R CB 0.369 30.702 30.300 0.055 0.000 1.050 38 R HN 0.752 nan 8.270 nan 0.000 0.461 39 E N 3.545 123.787 120.200 0.070 0.000 2.418 39 E HA -0.088 4.295 4.350 0.056 0.000 0.261 39 E C -0.105 176.560 176.600 0.107 0.000 1.070 39 E CA -0.481 55.963 56.400 0.073 0.000 0.931 39 E CB 0.577 30.313 29.700 0.061 0.000 0.954 39 E HN 0.491 nan 8.360 nan 0.000 0.439 40 E N 0.385 120.661 120.200 0.127 0.000 4.625 40 E HA -0.302 4.082 4.350 0.056 0.000 0.165 40 E C 1.428 178.090 176.600 0.104 0.000 1.173 40 E CA 2.190 58.683 56.400 0.154 0.000 2.452 40 E CB -1.653 28.174 29.700 0.210 0.000 1.745 40 E HN 0.752 nan 8.360 nan 0.000 0.486 41 I N 1.177 121.802 120.570 0.091 0.000 2.162 41 I HA -0.179 4.025 4.170 0.056 0.000 0.238 41 I C 2.159 178.323 176.117 0.079 0.000 1.076 41 I CA 1.759 63.105 61.300 0.077 0.000 1.353 41 I CB -0.301 37.741 38.000 0.069 0.000 1.063 41 I HN 0.133 nan 8.210 nan 0.000 0.408 42 E N -0.115 120.147 120.200 0.104 0.000 2.452 42 E HA 0.202 4.586 4.350 0.056 0.000 0.197 42 E C -0.376 176.285 176.600 0.101 0.000 1.022 42 E CA 0.025 56.514 56.400 0.147 0.000 0.890 42 E CB 0.935 30.779 29.700 0.241 0.000 0.918 42 E HN 0.104 nan 8.360 nan 0.000 0.496 43 L N 2.389 123.633 121.223 0.035 0.000 2.596 43 L HA 0.167 4.541 4.340 0.056 0.000 0.265 43 L C -1.185 175.669 176.870 -0.026 0.000 0.962 43 L CA -0.692 54.110 54.840 -0.063 0.000 0.891 43 L CB 1.361 43.316 42.059 -0.175 0.000 1.248 43 L HN -0.069 nan 8.230 nan 0.000 0.410 44 D N 2.859 123.220 120.400 -0.064 0.000 2.411 44 D HA 0.023 4.697 4.640 0.056 0.000 0.251 44 D C 1.101 177.331 176.300 -0.116 0.000 1.201 44 D CA -0.468 53.465 54.000 -0.111 0.000 0.996 44 D CB 0.596 41.267 40.800 -0.215 0.000 1.101 44 D HN 0.766 nan 8.370 nan 0.000 0.504 45 W N 0.828 121.999 121.300 -0.214 0.000 2.418 45 W HA -0.113 4.575 4.660 0.046 0.000 0.292 45 W C 1.293 177.852 176.519 0.068 0.000 1.213 45 W CA 0.454 57.705 57.345 -0.157 0.000 1.283 45 W CB -0.624 28.634 29.460 -0.336 0.000 1.119 45 W HN 0.311 nan 8.180 nan 0.000 0.542 46 K N 1.366 121.315 120.400 -0.752 0.000 2.057 46 K HA -0.077 4.276 4.320 0.056 0.000 0.206 46 K C 1.970 178.488 176.600 -0.137 0.000 1.050 46 K CA 1.621 57.609 56.287 -0.498 0.000 0.935 46 K CB -1.083 30.919 32.500 -0.831 0.000 0.715 46 K HN 0.003 nan 8.250 nan 0.000 0.439 47 S N 1.286 116.886 115.700 -0.167 0.000 2.382 47 S HA -0.113 4.391 4.470 0.056 0.000 0.228 47 S C 1.603 176.195 174.600 -0.013 0.000 1.027 47 S CA 1.144 59.292 58.200 -0.086 0.000 0.991 47 S CB -0.477 62.661 63.200 -0.103 0.000 0.823 47 S HN 0.361 nan 8.310 nan 0.000 0.469 48 F N 1.746 121.618 119.950 -0.129 0.000 2.046 48 F HA -0.186 4.378 4.527 0.062 0.000 0.297 48 F C 1.917 177.656 175.800 -0.102 0.000 1.123 48 F CA 1.397 59.319 58.000 -0.130 0.000 1.199 48 F CB -0.786 38.038 39.000 -0.294 0.000 0.972 48 F HN 0.201 nan 8.300 nan 0.000 0.474 49 Y N 0.030 120.338 120.300 0.014 0.000 2.352 49 Y HA -0.146 4.439 4.550 0.059 0.000 0.292 49 Y C 2.549 178.382 175.900 -0.113 0.000 1.136 49 Y CA 1.339 59.383 58.100 -0.093 0.000 1.227 49 Y CB -0.531 38.024 38.460 0.159 0.000 0.991 49 Y HN 0.226 nan 8.280 nan 0.000 0.545 50 E N 0.353 120.575 120.200 0.037 0.000 2.046 50 E HA -0.199 4.185 4.350 0.056 0.000 0.190 50 E C 1.934 178.487 176.600 -0.077 0.000 0.982 50 E CA 0.967 57.357 56.400 -0.017 0.000 0.800 50 E CB 0.075 29.759 29.700 -0.027 0.000 0.756 50 E HN 0.285 nan 8.360 nan 0.000 0.449 51 E N -0.271 119.861 120.200 -0.113 0.000 2.085 51 E HA -0.163 4.220 4.350 0.056 0.000 0.194 51 E C 1.908 178.387 176.600 -0.201 0.000 0.994 51 E CA 0.981 57.302 56.400 -0.132 0.000 0.801 51 E CB -0.010 29.530 29.700 -0.268 0.000 0.743 51 E HN 0.085 nan 8.360 nan 0.000 0.453 52 V N 1.144 120.881 119.914 -0.295 0.000 2.358 52 V HA -0.259 3.895 4.120 0.056 0.000 0.246 52 V C 2.230 178.258 176.094 -0.110 0.000 1.047 52 V CA 2.230 64.381 62.300 -0.250 0.000 1.035 52 V CB -0.493 31.113 31.823 -0.361 0.000 0.658 52 V HN 0.399 nan 8.190 nan 0.000 0.452 53 K N -0.293 120.056 120.400 -0.084 0.000 2.243 53 K HA -0.073 4.281 4.320 0.056 0.000 0.201 53 K C 1.473 178.020 176.600 -0.089 0.000 1.051 53 K CA 0.931 57.190 56.287 -0.047 0.000 0.970 53 K CB -0.065 32.426 32.500 -0.014 0.000 0.755 53 K HN 0.110 nan 8.250 nan 0.000 0.465 54 K N 0.724 121.033 120.400 -0.152 0.000 2.577 54 K HA 0.132 4.485 4.320 0.056 0.000 0.210 54 K C -0.425 175.830 176.600 -0.576 0.000 1.048 54 K CA -0.031 56.081 56.287 -0.293 0.000 1.188 54 K CB 0.174 32.493 32.500 -0.301 0.000 0.910 54 K HN 0.351 nan 8.250 nan 0.000 0.483 55 H N -1.540 117.461 119.070 -0.115 0.000 3.664 55 H HA 0.110 4.699 4.556 0.056 0.000 0.265 55 H C -0.621 174.652 175.328 -0.092 0.000 1.147 55 H CA -0.293 55.684 56.048 -0.119 0.000 1.142 55 H CB 0.286 29.934 29.762 -0.190 0.000 1.870 55 H HN 0.129 nan 8.280 nan 0.000 0.820 56 N N 2.647 121.351 118.700 0.006 0.000 2.686 56 N HA -0.175 4.599 4.740 0.056 0.000 0.261 56 N C -0.524 175.004 175.510 0.029 0.000 1.001 56 N CA 0.640 53.698 53.050 0.014 0.000 0.764 56 N CB -0.410 38.086 38.487 0.014 0.000 0.898 56 N HN 0.377 nan 8.380 nan 0.000 0.544 57 E N 0.351 120.559 120.200 0.013 0.000 2.331 57 E HA 0.225 4.609 4.350 0.056 0.000 0.272 57 E C 0.437 177.108 176.600 0.118 0.000 1.036 57 E CA -0.243 56.186 56.400 0.048 0.000 0.864 57 E CB 0.855 30.527 29.700 -0.046 0.000 1.035 57 E HN 0.319 nan 8.360 nan 0.000 0.408 58 L N 4.895 126.209 121.223 0.151 0.000 2.599 58 L HA 0.254 4.628 4.340 0.056 0.000 0.241 58 L C -2.162 174.817 176.870 0.181 0.000 1.207 58 L CA -1.798 53.130 54.840 0.147 0.000 0.987 58 L CB 0.748 42.862 42.059 0.093 0.000 1.318 58 L HN 0.121 nan 8.230 nan 0.000 0.458 59 P HA 0.153 nan 4.420 nan 0.000 0.269 59 P C -0.035 177.311 177.300 0.076 0.000 1.215 59 P CA -0.022 63.207 63.100 0.215 0.000 0.780 59 P CB 0.775 32.652 31.700 0.295 0.000 0.898 60 T N -2.129 112.437 114.554 0.020 0.000 2.910 60 T HA 0.780 5.163 4.350 0.056 0.000 0.287 60 T C -0.225 174.463 174.700 -0.021 0.000 1.050 60 T CA -0.664 61.429 62.100 -0.012 0.000 1.011 60 T CB 1.369 70.247 68.868 0.017 0.000 1.195 60 T HN 0.533 nan 8.240 nan 0.000 0.540 61 T N -2.082 112.490 114.554 0.030 0.000 2.916 61 T HA 0.767 5.150 4.350 0.056 0.000 0.292 61 T C -0.523 174.208 174.700 0.052 0.000 1.064 61 T CA -0.824 61.308 62.100 0.053 0.000 1.011 61 T CB 1.689 70.652 68.868 0.157 0.000 1.152 61 T HN 0.932 nan 8.240 nan 0.000 0.510 62 S N 0.311 116.025 115.700 0.023 0.000 2.546 62 S HA 0.456 4.960 4.470 0.056 0.000 0.274 62 S C -0.625 173.971 174.600 -0.007 0.000 1.121 62 S CA -0.825 57.380 58.200 0.008 0.000 0.887 62 S CB 1.524 64.720 63.200 -0.007 0.000 1.094 62 S HN 1.075 nan 8.310 nan 0.000 0.474 63 Q N 2.430 122.219 119.800 -0.018 0.000 2.584 63 Q HA 0.462 4.835 4.340 0.056 0.000 0.218 63 Q C -2.476 173.495 176.000 -0.048 0.000 1.079 63 Q CA -1.481 54.298 55.803 -0.040 0.000 1.008 63 Q CB -0.645 28.062 28.738 -0.051 0.000 1.267 63 Q HN 0.300 nan 8.270 nan 0.000 0.586 64 P HA 0.196 nan 4.420 nan 0.000 0.275 64 P C -2.470 174.788 177.300 -0.071 0.000 1.227 64 P CA -1.240 61.819 63.100 -0.068 0.000 0.781 64 P CB 0.001 31.649 31.700 -0.086 0.000 0.906 65 P HA 0.033 nan 4.420 nan 0.000 0.264 65 P C 0.958 178.216 177.300 -0.071 0.000 1.193 65 P CA 0.032 63.098 63.100 -0.057 0.000 0.763 65 P CB 0.223 31.894 31.700 -0.048 0.000 0.810 66 I N 3.855 124.387 120.570 -0.064 0.000 2.315 66 I HA -0.198 4.006 4.170 0.056 0.000 0.251 66 I C 2.000 178.076 176.117 -0.068 0.000 1.125 66 I CA 2.177 63.437 61.300 -0.067 0.000 1.392 66 I CB -0.868 37.102 38.000 -0.050 0.000 1.065 66 I HN 0.477 nan 8.210 nan 0.000 0.424 67 G N -0.318 108.448 108.800 -0.057 0.000 2.440 67 G HA2 -0.267 3.727 3.960 0.056 0.000 0.218 67 G HA3 -0.267 3.727 3.960 0.056 0.000 0.218 67 G C 1.558 176.414 174.900 -0.073 0.000 1.154 67 G CA 0.981 46.050 45.100 -0.053 0.000 0.767 67 G HN 0.546 nan 8.290 nan 0.000 0.552 68 E N -0.253 119.895 120.200 -0.087 0.000 2.152 68 E HA 0.080 4.464 4.350 0.056 0.000 0.192 68 E C 2.530 179.022 176.600 -0.179 0.000 0.983 68 E CA 0.043 56.380 56.400 -0.105 0.000 0.818 68 E CB -0.072 29.577 29.700 -0.085 0.000 0.758 68 E HN 0.374 nan 8.360 nan 0.000 0.467 69 L N 0.390 121.481 121.223 -0.220 0.000 2.005 69 L HA -0.187 4.187 4.340 0.056 0.000 0.207 69 L C 2.423 178.989 176.870 -0.507 0.000 1.072 69 L CA 0.828 55.413 54.840 -0.424 0.000 0.744 69 L CB -0.332 41.539 42.059 -0.312 0.000 0.895 69 L HN 0.049 nan 8.230 nan 0.000 0.433 70 V N 0.080 119.875 119.914 -0.199 0.000 2.282 70 V HA -0.359 3.795 4.120 0.056 0.000 0.249 70 V C 2.735 178.792 176.094 -0.061 0.000 1.057 70 V CA 1.953 64.222 62.300 -0.051 0.000 1.032 70 V CB -1.025 30.794 31.823 -0.006 0.000 0.645 70 V HN 0.525 nan 8.190 nan 0.000 0.447 71 A N -0.321 122.447 122.820 -0.088 0.000 1.940 71 A HA -0.214 4.140 4.320 0.056 0.000 0.219 71 A C 2.167 179.707 177.584 -0.074 0.000 1.176 71 A CA 2.203 54.204 52.037 -0.061 0.000 0.631 71 A CB -0.564 18.403 19.000 -0.056 0.000 0.814 71 A HN 0.478 nan 8.150 nan 0.000 0.446 72 L N -1.547 119.577 121.223 -0.165 0.000 2.056 72 L HA -0.100 4.274 4.340 0.056 0.000 0.207 72 L C 2.275 179.099 176.870 -0.077 0.000 1.078 72 L CA 1.871 56.611 54.840 -0.168 0.000 0.749 72 L CB -0.860 41.038 42.059 -0.268 0.000 0.901 72 L HN 0.434 nan 8.230 nan 0.000 0.433 73 Y N 0.570 120.849 120.300 -0.035 0.000 2.145 73 Y HA -0.180 4.410 4.550 0.066 0.000 0.286 73 Y C 2.647 178.536 175.900 -0.017 0.000 1.145 73 Y CA 1.424 59.505 58.100 -0.031 0.000 1.148 73 Y CB -0.990 37.458 38.460 -0.021 0.000 0.981 73 Y HN 0.342 nan 8.280 nan 0.000 0.507 74 E N -0.231 120.054 120.200 0.142 0.000 2.085 74 E HA -0.267 4.116 4.350 0.056 0.000 0.194 74 E C 2.118 178.754 176.600 0.059 0.000 0.994 74 E CA 1.506 57.954 56.400 0.080 0.000 0.801 74 E CB -0.048 29.680 29.700 0.047 0.000 0.743 74 E HN 0.352 nan 8.360 nan 0.000 0.453 75 E N 0.655 120.879 120.200 0.040 0.000 2.028 75 E HA -0.177 4.206 4.350 0.056 0.000 0.191 75 E C 1.868 178.498 176.600 0.050 0.000 0.988 75 E CA 0.759 57.177 56.400 0.030 0.000 0.799 75 E CB -0.268 29.436 29.700 0.008 0.000 0.755 75 E HN 0.056 nan 8.360 nan 0.000 0.447 76 L N 0.580 121.828 121.223 0.042 0.000 2.051 76 L HA -0.099 4.275 4.340 0.056 0.000 0.214 76 L C 2.334 179.321 176.870 0.196 0.000 1.076 76 L CA 2.284 57.175 54.840 0.086 0.000 0.758 76 L CB -1.399 40.656 42.059 -0.007 0.000 0.890 76 L HN 0.400 nan 8.230 nan 0.000 0.433 77 G N -1.654 107.226 108.800 0.133 0.000 2.559 77 G HA2 -0.222 3.771 3.960 0.056 0.000 0.216 77 G HA3 -0.222 3.771 3.960 0.056 0.000 0.216 77 G C 1.660 176.608 174.900 0.080 0.000 1.126 77 G CA 0.332 45.501 45.100 0.115 0.000 0.778 77 G HN 0.379 nan 8.290 nan 0.000 0.543 78 K N 0.367 120.806 120.400 0.066 0.000 2.365 78 K HA 0.028 4.382 4.320 0.056 0.000 0.199 78 K C 1.733 178.328 176.600 -0.009 0.000 1.045 78 K CA 1.167 57.471 56.287 0.027 0.000 0.962 78 K CB 0.227 32.741 32.500 0.023 0.000 0.759 78 K HN 0.334 nan 8.250 nan 0.000 0.469 79 S N -1.203 114.483 115.700 -0.023 0.000 2.649 79 S HA 0.186 4.690 4.470 0.056 0.000 0.246 79 S C -0.394 173.977 174.600 -0.381 0.000 1.057 79 S CA -0.471 57.599 58.200 -0.215 0.000 1.051 79 S CB 0.320 63.326 63.200 -0.322 0.000 1.018 79 S HN 0.085 nan 8.310 nan 0.000 0.569 80 Y N 1.491 121.796 120.300 0.009 0.000 2.536 80 Y HA 0.464 5.049 4.550 0.058 0.000 0.347 80 Y C 0.405 176.310 175.900 0.008 0.000 1.000 80 Y CA -1.132 56.974 58.100 0.009 0.000 1.051 80 Y CB 1.226 39.693 38.460 0.011 0.000 1.259 80 Y HN -0.116 nan 8.280 nan 0.000 0.468 81 D N 0.974 121.477 120.400 0.171 0.000 2.240 81 D HA 0.214 4.887 4.640 0.056 0.000 0.206 81 D C 0.167 176.530 176.300 0.106 0.000 0.963 81 D CA 0.803 54.865 54.000 0.103 0.000 0.863 81 D CB 0.484 41.326 40.800 0.070 0.000 0.973 81 D HN 0.462 nan 8.370 nan 0.000 0.501 82 A N 0.387 123.275 122.820 0.112 0.000 2.539 82 A HA 0.583 4.936 4.320 0.056 0.000 0.296 82 A C -1.032 176.563 177.584 0.018 0.000 1.073 82 A CA -0.688 51.402 52.037 0.089 0.000 0.700 82 A CB 1.904 20.946 19.000 0.071 0.000 1.296 82 A HN -0.083 nan 8.150 nan 0.000 0.405 83 V N 0.616 120.533 119.914 0.006 0.000 2.487 83 V HA 0.518 4.671 4.120 0.056 0.000 0.298 83 V C -0.392 175.702 176.094 0.000 0.000 1.028 83 V CA -0.806 61.460 62.300 -0.056 0.000 0.860 83 V CB 1.281 33.050 31.823 -0.090 0.000 0.991 83 V HN 0.633 nan 8.190 nan 0.000 0.427 84 I N 3.157 123.702 120.570 -0.042 0.000 2.421 84 I HA 0.228 4.432 4.170 0.056 0.000 0.291 84 I C 0.685 176.803 176.117 0.001 0.000 1.089 84 I CA 0.775 62.065 61.300 -0.016 0.000 1.354 84 I CB 0.701 38.651 38.000 -0.084 0.000 1.413 84 I HN 0.759 nan 8.210 nan 0.000 0.513 85 S N 7.818 123.547 115.700 0.049 0.000 2.474 85 S HA 0.569 5.073 4.470 0.056 0.000 0.320 85 S C -0.199 174.290 174.600 -0.184 0.000 1.067 85 S CA -0.530 57.676 58.200 0.010 0.000 1.127 85 S CB 0.100 63.438 63.200 0.230 0.000 0.971 85 S HN 0.371 nan 8.310 nan 0.000 0.472 86 I N 4.920 125.259 120.570 -0.385 0.000 2.336 86 I HA 0.450 4.654 4.170 0.056 0.000 0.292 86 I C -0.116 175.653 176.117 -0.581 0.000 0.991 86 I CA -0.502 60.636 61.300 -0.269 0.000 1.227 86 I CB 1.125 39.084 38.000 -0.068 0.000 1.366 86 I HN 0.659 nan 8.210 nan 0.000 0.466 87 H N 4.110 123.236 119.070 0.094 0.000 2.946 87 H HA 0.512 5.097 4.556 0.048 0.000 0.365 87 H C -0.532 174.749 175.328 -0.079 0.000 1.197 87 H CA -1.067 54.997 56.048 0.026 0.000 1.131 87 H CB 1.651 31.478 29.762 0.109 0.000 1.849 87 H HN 0.486 nan 8.280 nan 0.000 0.555 88 L N -0.645 120.607 121.223 0.048 0.000 2.479 88 L HA 0.271 4.645 4.340 0.056 0.000 0.270 88 L C 0.597 177.404 176.870 -0.105 0.000 1.236 88 L CA -0.614 54.177 54.840 -0.082 0.000 0.823 88 L CB 0.441 42.456 42.059 -0.074 0.000 1.098 88 L HN 0.484 nan 8.230 nan 0.000 0.500 89 S N 0.389 115.982 115.700 -0.178 0.000 2.573 89 S HA -0.037 4.467 4.470 0.056 0.000 0.297 89 S C 1.433 175.966 174.600 -0.112 0.000 1.280 89 S CA 0.037 58.126 58.200 -0.185 0.000 1.061 89 S CB 0.416 63.566 63.200 -0.083 0.000 0.812 89 S HN 0.976 nan 8.310 nan 0.000 0.500 90 S N 3.696 119.280 115.700 -0.195 0.000 2.469 90 S HA -0.024 4.479 4.470 0.056 0.000 0.238 90 S C 1.741 176.315 174.600 -0.043 0.000 0.998 90 S CA 0.850 58.993 58.200 -0.095 0.000 0.957 90 S CB -0.568 62.519 63.200 -0.189 0.000 0.764 90 S HN 0.898 nan 8.310 nan 0.000 0.514 91 G N 1.637 110.411 108.800 -0.044 0.000 2.777 91 G HA2 0.255 4.249 3.960 0.056 0.000 0.211 91 G HA3 0.255 4.249 3.960 0.056 0.000 0.211 91 G C 1.249 176.150 174.900 0.002 0.000 1.149 91 G CA 0.502 45.593 45.100 -0.014 0.000 0.785 91 G HN 0.788 nan 8.290 nan 0.000 0.536 92 I N -3.653 116.925 120.570 0.013 0.000 4.227 92 I HA 0.506 4.710 4.170 0.056 0.000 0.334 92 I C 0.156 176.250 176.117 -0.039 0.000 1.341 92 I CA -0.298 60.995 61.300 -0.011 0.000 1.123 92 I CB 1.028 39.044 38.000 0.027 0.000 1.097 92 I HN 0.001 nan 8.210 nan 0.000 0.399 93 S N 0.074 115.762 115.700 -0.019 0.000 2.537 93 S HA 0.580 5.084 4.470 0.056 0.000 0.271 93 S C 0.493 175.095 174.600 0.002 0.000 1.148 93 S CA -0.043 58.146 58.200 -0.019 0.000 0.868 93 S CB 1.525 64.708 63.200 -0.029 0.000 1.115 93 S HN 0.289 nan 8.310 nan 0.000 0.461 94 G N 1.664 110.460 108.800 -0.006 0.000 2.848 94 G HA2 0.047 4.041 3.960 0.056 0.000 0.208 94 G HA3 0.047 4.041 3.960 0.056 0.000 0.208 94 G C 1.029 175.910 174.900 -0.032 0.000 1.152 94 G CA 0.959 46.057 45.100 -0.005 0.000 0.789 94 G HN 0.733 nan 8.290 nan 0.000 0.531 95 T N 0.923 115.444 114.554 -0.055 0.000 2.635 95 T HA -0.254 4.130 4.350 0.056 0.000 0.267 95 T C 1.854 176.430 174.700 -0.207 0.000 1.040 95 T CA 1.422 63.431 62.100 -0.152 0.000 1.156 95 T CB -0.372 68.394 68.868 -0.171 0.000 0.863 95 T HN 0.349 nan 8.240 nan 0.000 0.430 96 F N 2.596 122.429 119.950 -0.196 0.000 2.063 96 F HA -0.254 4.304 4.527 0.053 0.000 0.298 96 F C 2.642 178.391 175.800 -0.086 0.000 1.109 96 F CA 2.054 59.986 58.000 -0.114 0.000 1.212 96 F CB -0.510 38.455 39.000 -0.057 0.000 0.973 96 F HN 0.248 nan 8.300 nan 0.000 0.480 97 S N -1.210 114.409 115.700 -0.134 0.000 2.447 97 S HA -0.128 4.375 4.470 0.056 0.000 0.233 97 S C 1.938 176.414 174.600 -0.207 0.000 1.006 97 S CA 1.172 59.247 58.200 -0.207 0.000 0.957 97 S CB -0.629 62.562 63.200 -0.015 0.000 0.773 97 S HN 0.396 nan 8.310 nan 0.000 0.507 98 S N 1.702 117.294 115.700 -0.179 0.000 2.414 98 S HA 0.300 4.804 4.470 0.056 0.000 0.227 98 S C 2.269 176.789 174.600 -0.133 0.000 1.022 98 S CA 0.656 58.772 58.200 -0.140 0.000 0.958 98 S CB -0.523 62.602 63.200 -0.126 0.000 0.797 98 S HN 0.762 nan 8.310 nan 0.000 0.493 99 A N 1.757 124.459 122.820 -0.196 0.000 1.898 99 A HA 0.128 4.482 4.320 0.056 0.000 0.216 99 A C 2.329 179.835 177.584 -0.130 0.000 1.181 99 A CA 1.634 53.635 52.037 -0.059 0.000 0.620 99 A CB -1.039 17.942 19.000 -0.032 0.000 0.819 99 A HN 0.494 nan 8.150 nan 0.000 0.442 100 A N -0.146 122.483 122.820 -0.319 0.000 1.877 100 A HA 0.171 4.525 4.320 0.056 0.000 0.216 100 A C 2.465 179.942 177.584 -0.178 0.000 1.186 100 A CA 2.061 53.917 52.037 -0.303 0.000 0.620 100 A CB -0.968 17.784 19.000 -0.414 0.000 0.822 100 A HN 1.078 nan 8.150 nan 0.000 0.443 101 A N -0.539 122.195 122.820 -0.143 0.000 2.066 101 A HA 0.319 4.672 4.320 0.056 0.000 0.218 101 A C 2.267 179.819 177.584 -0.052 0.000 1.157 101 A CA 1.519 53.502 52.037 -0.089 0.000 0.670 101 A CB -0.668 18.286 19.000 -0.076 0.000 0.804 101 A HN 1.009 nan 8.150 nan 0.000 0.453 102 A N -0.326 122.482 122.820 -0.020 0.000 2.167 102 A HA -0.022 4.332 4.320 0.056 0.000 0.214 102 A C 1.649 179.257 177.584 0.039 0.000 1.151 102 A CA 1.592 53.664 52.037 0.058 0.000 0.735 102 A CB -0.439 18.678 19.000 0.196 0.000 0.802 102 A HN 0.514 nan 8.150 nan 0.000 0.467 103 D N 0.251 120.616 120.400 -0.058 0.000 2.183 103 D HA -0.121 4.553 4.640 0.056 0.000 0.203 103 D C 2.057 178.309 176.300 -0.080 0.000 0.969 103 D CA 1.575 55.503 54.000 -0.120 0.000 0.842 103 D CB 0.012 40.701 40.800 -0.185 0.000 0.957 103 D HN 0.438 nan 8.370 nan 0.000 0.484 104 S N -1.113 114.549 115.700 -0.063 0.000 2.603 104 S HA 0.051 4.554 4.470 0.056 0.000 0.220 104 S C 1.550 176.134 174.600 -0.027 0.000 0.967 104 S CA 0.015 58.186 58.200 -0.048 0.000 0.920 104 S CB -0.229 62.941 63.200 -0.049 0.000 0.773 104 S HN 0.249 nan 8.310 nan 0.000 0.529 105 M N 1.110 120.703 119.600 -0.012 0.000 2.333 105 M HA 0.318 4.831 4.480 0.056 0.000 0.257 105 M C -0.822 175.488 176.300 0.018 0.000 1.078 105 M CA 0.084 55.386 55.300 0.004 0.000 1.005 105 M CB 1.209 33.816 32.600 0.011 0.000 1.444 105 M HN 0.076 nan 8.290 nan 0.000 0.496 106 V N 0.225 120.149 119.914 0.016 0.000 2.588 106 V HA 0.240 4.394 4.120 0.056 0.000 0.304 106 V C -0.271 175.825 176.094 0.003 0.000 1.042 106 V CA -0.673 61.643 62.300 0.027 0.000 0.877 106 V CB 1.973 33.835 31.823 0.064 0.000 0.996 106 V HN 0.076 nan 8.190 nan 0.000 0.425 107 D N 2.471 122.876 120.400 0.008 0.000 2.262 107 D HA -0.051 4.622 4.640 0.056 0.000 0.212 107 D C 1.603 177.906 176.300 0.005 0.000 0.964 107 D CA 1.047 55.048 54.000 0.001 0.000 0.875 107 D CB 0.092 40.894 40.800 0.003 0.000 0.996 107 D HN 0.713 nan 8.370 nan 0.000 0.497 108 N N 0.716 119.426 118.700 0.016 0.000 2.461 108 N HA 0.000 4.774 4.740 0.056 0.000 0.188 108 N C 0.311 175.840 175.510 0.031 0.000 1.134 108 N CA 0.069 53.133 53.050 0.023 0.000 0.878 108 N CB 0.796 39.300 38.487 0.029 0.000 0.972 108 N HN 0.247 nan 8.380 nan 0.000 0.456 109 I N -0.705 119.877 120.570 0.019 0.000 2.841 109 I HA 0.209 4.412 4.170 0.056 0.000 0.298 109 I C -1.697 174.404 176.117 -0.027 0.000 1.304 109 I CA -0.749 60.560 61.300 0.016 0.000 1.019 109 I CB 2.270 40.286 38.000 0.027 0.000 1.282 109 I HN -0.272 nan 8.210 nan 0.000 0.432 110 D N 5.494 125.897 120.400 0.005 0.000 2.317 110 D HA 0.353 5.027 4.640 0.056 0.000 0.234 110 D C -0.626 175.655 176.300 -0.032 0.000 1.112 110 D CA 0.059 54.048 54.000 -0.018 0.000 0.840 110 D CB 2.058 42.919 40.800 0.102 0.000 1.078 110 D HN 0.082 nan 8.370 nan 0.000 0.486 111 V N 3.849 123.633 119.914 -0.216 0.000 2.432 111 V HA 0.132 4.286 4.120 0.056 0.000 0.275 111 V C -0.444 175.523 176.094 -0.211 0.000 1.043 111 V CA -0.447 61.686 62.300 -0.278 0.000 0.925 111 V CB 0.392 31.892 31.823 -0.538 0.000 0.985 111 V HN 0.385 nan 8.190 nan 0.000 0.466 112 Y N 5.870 126.093 120.300 -0.128 0.000 2.854 112 Y HA 0.407 4.989 4.550 0.054 0.000 0.330 112 Y C -2.272 173.641 175.900 0.022 0.000 1.037 112 Y CA -3.095 54.981 58.100 -0.040 0.000 1.263 112 Y CB 0.937 39.386 38.460 -0.018 0.000 1.120 112 Y HN 0.515 nan 8.280 nan 0.000 0.532 113 P HA 0.044 nan 4.420 nan 0.000 0.271 113 P C -0.803 176.775 177.300 0.464 0.000 1.216 113 P CA 0.088 63.285 63.100 0.162 0.000 0.771 113 P CB 0.522 32.065 31.700 -0.261 0.000 0.864 114 F N 2.877 123.020 119.950 0.322 0.000 2.477 114 F HA 0.334 4.893 4.527 0.052 0.000 0.335 114 F C -0.356 175.496 175.800 0.086 0.000 1.130 114 F CA -1.021 57.087 58.000 0.179 0.000 0.948 114 F CB 1.179 40.159 39.000 -0.035 0.000 1.154 114 F HN 0.120 nan 8.300 nan 0.000 0.439 115 D N 3.271 123.125 120.400 -0.909 0.000 2.365 115 D HA 0.098 4.771 4.640 0.056 0.000 0.237 115 D C 0.933 176.500 176.300 -1.223 0.000 1.190 115 D CA 0.220 53.543 54.000 -1.128 0.000 0.867 115 D CB 1.337 41.236 40.800 -1.501 0.000 1.050 115 D HN 0.549 nan 8.370 nan 0.000 0.491 116 S N 2.906 118.136 115.700 -0.783 0.000 2.522 116 S HA -0.078 4.426 4.470 0.056 0.000 0.227 116 S C 0.689 174.973 174.600 -0.527 0.000 0.986 116 S CA 0.327 58.107 58.200 -0.700 0.000 0.929 116 S CB -0.439 62.552 63.200 -0.349 0.000 0.769 116 S HN 0.673 nan 8.310 nan 0.000 0.529 117 E N -0.216 119.674 120.200 -0.517 0.000 2.722 117 E HA -0.212 4.172 4.350 0.056 0.000 0.265 117 E C -0.193 176.023 176.600 -0.640 0.000 1.081 117 E CA 0.949 57.088 56.400 -0.436 0.000 0.781 117 E CB -1.706 27.784 29.700 -0.349 0.000 1.372 117 E HN 0.779 nan 8.360 nan 0.000 0.423 118 I N -2.556 117.592 120.570 -0.702 0.000 3.480 118 I HA 0.506 4.709 4.170 0.056 0.000 0.317 118 I C -0.930 174.816 176.117 -0.618 0.000 1.262 118 I CA -0.424 60.237 61.300 -1.067 0.000 1.007 118 I CB 2.135 39.738 38.000 -0.662 0.000 1.293 118 I HN -0.003 nan 8.210 nan 0.000 0.451 119 S N -0.913 114.513 115.700 -0.458 0.000 2.724 119 S HA 0.625 5.129 4.470 0.056 0.000 0.278 119 S C -0.886 173.578 174.600 -0.227 0.000 1.190 119 S CA 0.150 58.197 58.200 -0.254 0.000 0.860 119 S CB 0.467 63.582 63.200 -0.141 0.000 1.206 119 S HN 1.124 nan 8.310 nan 0.000 0.507 120 C N -0.529 118.661 119.300 -0.182 0.000 0.168 120 C HA -0.215 4.279 4.460 0.056 0.000 0.017 120 C C 1.710 176.500 174.990 -0.334 0.000 0.171 120 C CA 0.400 59.322 59.018 -0.160 0.000 0.499 120 C CB -1.943 25.733 27.740 -0.106 0.000 3.212 120 C HN 1.041 nan 8.230 nan 0.000 1.118 121 L N 1.515 122.465 121.223 -0.455 0.000 2.362 121 L HA 0.120 4.494 4.340 0.056 0.000 0.219 121 L C 2.344 178.537 176.870 -1.129 0.000 1.134 121 L CA 2.459 56.858 54.840 -0.735 0.000 0.807 121 L CB -1.032 40.560 42.059 -0.778 0.000 0.927 121 L HN 0.759 nan 8.230 nan 0.000 0.447 122 A N -1.106 121.252 122.820 -0.771 0.000 1.902 122 A HA -0.276 4.078 4.320 0.056 0.000 0.217 122 A C 2.285 179.665 177.584 -0.339 0.000 1.181 122 A CA 1.782 53.465 52.037 -0.591 0.000 0.623 122 A CB -0.560 18.246 19.000 -0.323 0.000 0.818 122 A HN 0.605 nan 8.150 nan 0.000 0.443 123 Q N -0.516 119.145 119.800 -0.233 0.000 2.123 123 Q HA -0.070 4.304 4.340 0.056 0.000 0.199 123 Q C 2.015 177.983 176.000 -0.053 0.000 0.966 123 Q CA 1.405 57.204 55.803 -0.007 0.000 0.845 123 Q CB -0.524 28.143 28.738 -0.117 0.000 0.907 123 Q HN 0.547 nan 8.270 nan 0.000 0.439 124 G N 0.432 109.062 108.800 -0.283 0.000 2.442 124 G HA2 -0.258 3.736 3.960 0.056 0.000 0.219 124 G HA3 -0.258 3.736 3.960 0.056 0.000 0.219 124 G C 0.986 175.786 174.900 -0.168 0.000 1.141 124 G CA 0.698 45.630 45.100 -0.280 0.000 0.763 124 G HN 0.343 nan 8.290 nan 0.000 0.554 125 F N 0.173 119.965 119.950 -0.263 0.000 2.202 125 F HA 0.017 4.579 4.527 0.058 0.000 0.301 125 F C 2.393 178.020 175.800 -0.288 0.000 1.082 125 F CA -0.014 57.784 58.000 -0.336 0.000 1.313 125 F CB -1.065 37.678 39.000 -0.430 0.000 1.024 125 F HN 0.166 nan 8.300 nan 0.000 0.495 126 Y N -0.254 120.059 120.300 0.023 0.000 2.242 126 Y HA -0.104 4.477 4.550 0.052 0.000 0.291 126 Y C 2.510 178.340 175.900 -0.116 0.000 1.137 126 Y CA 1.091 59.149 58.100 -0.070 0.000 1.181 126 Y CB -1.047 37.377 38.460 -0.060 0.000 0.989 126 Y HN 0.011 nan 8.280 nan 0.000 0.527 127 A N -0.159 122.693 122.820 0.053 0.000 1.929 127 A HA -0.081 4.273 4.320 0.056 0.000 0.216 127 A C 2.195 179.757 177.584 -0.036 0.000 1.176 127 A CA 1.144 53.169 52.037 -0.020 0.000 0.628 127 A CB -0.955 18.017 19.000 -0.046 0.000 0.816 127 A HN 0.447 nan 8.150 nan 0.000 0.444 128 L N -0.716 120.475 121.223 -0.054 0.000 2.017 128 L HA -0.202 4.172 4.340 0.056 0.000 0.208 128 L C 2.602 179.460 176.870 -0.021 0.000 1.073 128 L CA 1.859 56.654 54.840 -0.075 0.000 0.745 128 L CB -0.453 41.540 42.059 -0.111 0.000 0.894 128 L HN 0.321 nan 8.230 nan 0.000 0.432 129 K N 0.732 121.109 120.400 -0.039 0.000 2.063 129 K HA -0.154 4.200 4.320 0.056 0.000 0.208 129 K C 2.012 178.591 176.600 -0.035 0.000 1.048 129 K CA 1.703 57.964 56.287 -0.042 0.000 0.928 129 K CB -0.421 32.038 32.500 -0.067 0.000 0.713 129 K HN 0.242 nan 8.250 nan 0.000 0.442 130 A N 0.333 123.125 122.820 -0.046 0.000 1.902 130 A HA -0.023 4.331 4.320 0.056 0.000 0.217 130 A C 2.363 179.930 177.584 -0.028 0.000 1.181 130 A CA 2.006 54.006 52.037 -0.062 0.000 0.623 130 A CB -1.000 17.946 19.000 -0.089 0.000 0.818 130 A HN 0.428 nan 8.150 nan 0.000 0.443 131 A N -0.127 122.696 122.820 0.005 0.000 1.930 131 A HA -0.142 4.212 4.320 0.056 0.000 0.217 131 A C 2.058 179.672 177.584 0.051 0.000 1.175 131 A CA 1.690 53.753 52.037 0.044 0.000 0.627 131 A CB -0.514 18.552 19.000 0.110 0.000 0.815 131 A HN 0.715 nan 8.150 nan 0.000 0.443 132 E N 0.194 120.428 120.200 0.058 0.000 2.077 132 E HA -0.182 4.202 4.350 0.056 0.000 0.193 132 E C 1.911 178.518 176.600 0.012 0.000 0.989 132 E CA 1.230 57.657 56.400 0.045 0.000 0.800 132 E CB -0.299 29.427 29.700 0.043 0.000 0.746 132 E HN 0.597 nan 8.360 nan 0.000 0.452 133 L N 0.670 121.890 121.223 -0.005 0.000 2.046 133 L HA -0.184 4.189 4.340 0.056 0.000 0.208 133 L C 2.707 179.568 176.870 -0.015 0.000 1.077 133 L CA 1.051 55.880 54.840 -0.019 0.000 0.747 133 L CB -0.337 41.700 42.059 -0.038 0.000 0.896 133 L HN 0.264 nan 8.230 nan 0.000 0.432 134 I N -0.346 120.217 120.570 -0.011 0.000 2.315 134 I HA -0.289 3.915 4.170 0.056 0.000 0.248 134 I C 2.683 178.805 176.117 0.009 0.000 1.117 134 I CA 1.185 62.484 61.300 -0.002 0.000 1.404 134 I CB -0.210 37.793 38.000 0.005 0.000 1.071 134 I HN 0.250 nan 8.210 nan 0.000 0.419 135 K N 0.958 121.363 120.400 0.010 0.000 2.097 135 K HA -0.144 4.209 4.320 0.056 0.000 0.205 135 K C 1.121 177.721 176.600 0.000 0.000 1.050 135 K CA 1.252 57.542 56.287 0.005 0.000 0.938 135 K CB 0.055 32.555 32.500 -0.001 0.000 0.718 135 K HN 0.275 nan 8.250 nan 0.000 0.442 136 N N -0.045 118.654 118.700 -0.002 0.000 2.362 136 N HA 0.046 4.820 4.740 0.056 0.000 0.204 136 N C 0.317 175.824 175.510 -0.006 0.000 1.166 136 N CA 0.917 53.964 53.050 -0.005 0.000 0.831 136 N CB 0.912 39.396 38.487 -0.006 0.000 1.008 136 N HN 0.413 nan 8.380 nan 0.000 0.472 137 G N -0.275 108.522 108.800 -0.005 0.000 2.132 137 G HA2 -0.231 3.763 3.960 0.056 0.000 0.228 137 G HA3 -0.231 3.763 3.960 0.056 0.000 0.228 137 G C 0.175 175.068 174.900 -0.012 0.000 1.000 137 G CA -0.049 45.047 45.100 -0.006 0.000 0.693 137 G HN 0.578 nan 8.290 nan 0.000 0.515 138 A N 0.043 122.853 122.820 -0.017 0.000 2.522 138 A HA 0.682 5.035 4.320 0.056 0.000 0.256 138 A C 1.277 178.843 177.584 -0.030 0.000 1.086 138 A CA 1.389 53.409 52.037 -0.028 0.000 0.763 138 A CB 0.661 19.637 19.000 -0.039 0.000 1.024 138 A HN 1.217 nan 8.150 nan 0.000 0.502 139 S N 1.321 117.002 115.700 -0.033 0.000 2.603 139 S HA 0.227 4.730 4.470 0.056 0.000 0.232 139 S C 0.660 175.231 174.600 -0.048 0.000 1.016 139 S CA 0.400 58.582 58.200 -0.030 0.000 0.976 139 S CB -0.083 63.107 63.200 -0.017 0.000 0.921 139 S HN 0.793 nan 8.310 nan 0.000 0.516 140 S N 1.996 117.657 115.700 -0.065 0.000 2.433 140 S HA 0.503 5.006 4.470 0.056 0.000 0.310 140 S C -2.128 172.374 174.600 -0.164 0.000 1.097 140 S CA -1.742 56.405 58.200 -0.089 0.000 1.103 140 S CB 1.307 64.472 63.200 -0.058 0.000 0.992 140 S HN 0.103 nan 8.310 nan 0.000 0.469 141 P HA -0.021 nan 4.420 nan 0.000 0.218 141 P C 0.812 177.866 177.300 -0.410 0.000 1.149 141 P CA 0.878 63.658 63.100 -0.532 0.000 0.817 141 P CB 0.242 31.220 31.700 -1.203 0.000 0.785 142 E N -0.351 119.710 120.200 -0.232 0.000 2.077 142 E HA -0.162 4.221 4.350 0.056 0.000 0.193 142 E C 1.735 178.309 176.600 -0.043 0.000 0.989 142 E CA 1.218 57.590 56.400 -0.046 0.000 0.800 142 E CB -0.822 28.901 29.700 0.038 0.000 0.746 142 E HN 0.233 nan 8.360 nan 0.000 0.452 143 D N 0.016 120.380 120.400 -0.060 0.000 2.144 143 D HA -0.124 4.550 4.640 0.056 0.000 0.199 143 D C 1.950 178.213 176.300 -0.062 0.000 0.984 143 D CA 0.794 54.766 54.000 -0.046 0.000 0.834 143 D CB -0.146 40.629 40.800 -0.043 0.000 0.955 143 D HN 0.213 nan 8.370 nan 0.000 0.465 144 I N 0.859 121.369 120.570 -0.100 0.000 2.179 144 I HA -0.227 3.976 4.170 0.056 0.000 0.242 144 I C 2.234 178.270 176.117 -0.134 0.000 1.088 144 I CA 0.548 61.777 61.300 -0.119 0.000 1.357 144 I CB -0.088 37.822 38.000 -0.150 0.000 1.051 144 I HN -0.028 nan 8.210 nan 0.000 0.409 145 I N 0.973 121.475 120.570 -0.113 0.000 2.163 145 I HA -0.279 3.925 4.170 0.056 0.000 0.243 145 I C 2.452 178.563 176.117 -0.010 0.000 1.085 145 I CA 1.687 62.948 61.300 -0.065 0.000 1.347 145 I CB -1.256 36.791 38.000 0.078 0.000 1.044 145 I HN 0.283 nan 8.210 nan 0.000 0.408 146 K N 0.447 120.852 120.400 0.008 0.000 2.074 146 K HA -0.257 4.097 4.320 0.056 0.000 0.209 146 K C 2.054 178.663 176.600 0.014 0.000 1.048 146 K CA 1.692 57.994 56.287 0.025 0.000 0.926 146 K CB -0.167 32.342 32.500 0.015 0.000 0.713 146 K HN 0.200 nan 8.250 nan 0.000 0.444 147 E N 1.119 121.307 120.200 -0.021 0.000 2.051 147 E HA -0.132 4.252 4.350 0.056 0.000 0.192 147 E C 1.900 178.492 176.600 -0.012 0.000 0.991 147 E CA 1.027 57.413 56.400 -0.023 0.000 0.799 147 E CB -0.073 29.599 29.700 -0.046 0.000 0.748 147 E HN 0.191 nan 8.360 nan 0.000 0.449 148 L N 0.528 121.703 121.223 -0.080 0.000 2.056 148 L HA -0.144 4.230 4.340 0.056 0.000 0.207 148 L C 2.389 179.355 176.870 0.160 0.000 1.078 148 L CA 1.081 55.861 54.840 -0.100 0.000 0.749 148 L CB -0.478 41.119 42.059 -0.770 0.000 0.901 148 L HN 0.146 nan 8.230 nan 0.000 0.433 149 E N 0.066 120.375 120.200 0.182 0.000 2.110 149 E HA -0.250 4.134 4.350 0.056 0.000 0.193 149 E C 1.998 178.697 176.600 0.165 0.000 0.988 149 E CA 1.109 57.659 56.400 0.250 0.000 0.804 149 E CB 0.025 29.841 29.700 0.192 0.000 0.745 149 E HN 0.406 nan 8.360 nan 0.000 0.458 150 E N 1.132 121.400 120.200 0.112 0.000 2.072 150 E HA -0.136 4.248 4.350 0.056 0.000 0.191 150 E C 2.090 178.750 176.600 0.099 0.000 0.985 150 E CA 1.069 57.517 56.400 0.081 0.000 0.801 150 E CB -0.258 29.469 29.700 0.044 0.000 0.750 150 E HN 0.209 nan 8.360 nan 0.000 0.452 151 M N 0.214 119.884 119.600 0.117 0.000 2.213 151 M HA -0.192 4.322 4.480 0.056 0.000 0.263 151 M C 2.108 178.505 176.300 0.162 0.000 1.062 151 M CA 1.728 57.092 55.300 0.107 0.000 1.105 151 M CB -0.106 32.526 32.600 0.053 0.000 1.385 151 M HN -0.009 nan 8.290 nan 0.000 0.417 152 K N 0.542 121.128 120.400 0.310 0.000 2.281 152 K HA -0.173 4.181 4.320 0.056 0.000 0.203 152 K C 1.609 178.301 176.600 0.154 0.000 1.046 152 K CA 1.363 57.847 56.287 0.327 0.000 0.938 152 K CB -0.004 32.683 32.500 0.312 0.000 0.737 152 K HN 0.456 nan 8.250 nan 0.000 0.458 153 K N -0.431 120.043 120.400 0.123 0.000 2.209 153 K HA -0.090 4.263 4.320 0.056 0.000 0.204 153 K C 1.549 178.210 176.600 0.101 0.000 1.048 153 K CA 1.741 58.082 56.287 0.090 0.000 0.940 153 K CB 0.114 32.659 32.500 0.074 0.000 0.729 153 K HN 0.356 nan 8.250 nan 0.000 0.451 154 T N -2.975 111.655 114.554 0.127 0.000 3.043 154 T HA 0.185 4.569 4.350 0.056 0.000 0.272 154 T C 0.388 175.145 174.700 0.095 0.000 0.990 154 T CA -0.525 61.689 62.100 0.191 0.000 0.897 154 T CB 0.156 69.253 68.868 0.382 0.000 1.111 154 T HN -0.244 nan 8.240 nan 0.000 0.529 155 V N 3.391 123.306 119.914 0.003 0.000 2.585 155 V HA 0.389 4.543 4.120 0.056 0.000 0.296 155 V C 0.175 176.117 176.094 -0.254 0.000 1.035 155 V CA -0.136 62.084 62.300 -0.132 0.000 1.084 155 V CB 0.049 31.817 31.823 -0.092 0.000 0.953 155 V HN 0.420 nan 8.190 nan 0.000 0.483 156 R N 3.147 123.310 120.500 -0.560 0.000 2.744 156 R HA 0.867 5.240 4.340 0.056 0.000 0.279 156 R C -0.831 174.914 176.300 -0.924 0.000 0.977 156 R CA -0.648 54.974 56.100 -0.796 0.000 0.906 156 R CB 2.286 31.969 30.300 -1.028 0.000 1.197 156 R HN 0.756 nan 8.270 nan 0.000 0.463 157 A N 2.306 124.649 122.820 -0.794 0.000 2.459 157 A HA 0.722 5.076 4.320 0.056 0.000 0.296 157 A C -1.862 175.391 177.584 -0.552 0.000 1.039 157 A CA -0.623 51.127 52.037 -0.479 0.000 0.698 157 A CB 1.278 20.183 19.000 -0.158 0.000 1.261 157 A HN 0.614 nan 8.150 nan 0.000 0.405 158 Y N 1.058 121.430 120.300 0.119 0.000 2.442 158 Y HA 0.713 5.298 4.550 0.057 0.000 0.344 158 Y C -0.398 175.723 175.900 0.369 0.000 0.976 158 Y CA -0.741 57.451 58.100 0.154 0.000 1.040 158 Y CB 2.068 40.528 38.460 0.000 0.000 1.228 158 Y HN 0.789 nan 8.280 nan 0.000 0.451 159 F N 1.083 121.189 119.950 0.260 0.000 2.662 159 F HA 0.864 5.427 4.527 0.061 0.000 0.312 159 F C -1.196 174.709 175.800 0.176 0.000 1.113 159 F CA -1.834 56.306 58.000 0.232 0.000 0.951 159 F CB 1.726 40.870 39.000 0.239 0.000 1.344 159 F HN 0.358 nan 8.300 nan 0.000 0.462 160 M N 2.430 122.200 119.600 0.285 0.000 2.619 160 M HA 0.890 5.404 4.480 0.056 0.000 0.297 160 M C -1.583 174.819 176.300 0.170 0.000 1.229 160 M CA -1.028 54.360 55.300 0.147 0.000 0.860 160 M CB 2.172 34.847 32.600 0.126 0.000 1.741 160 M HN 0.963 nan 8.290 nan 0.000 0.462 161 V N -1.345 118.638 119.914 0.115 0.000 2.960 161 V HA 0.544 4.698 4.120 0.056 0.000 0.315 161 V C -0.332 175.818 176.094 0.095 0.000 1.087 161 V CA -0.287 62.074 62.300 0.102 0.000 0.982 161 V CB 1.895 33.786 31.823 0.114 0.000 1.039 161 V HN 0.970 nan 8.190 nan 0.000 0.437 162 D N 0.379 120.835 120.400 0.094 0.000 2.149 162 D HA 0.081 4.754 4.640 0.056 0.000 0.206 162 D C 0.074 176.444 176.300 0.116 0.000 0.967 162 D CA 1.588 55.644 54.000 0.094 0.000 0.848 162 D CB 0.313 41.163 40.800 0.084 0.000 0.998 162 D HN 0.825 nan 8.370 nan 0.000 0.474 163 D N -0.299 120.211 120.400 0.183 0.000 2.629 163 D HA 0.076 4.749 4.640 0.056 0.000 0.250 163 D C 0.248 176.665 176.300 0.195 0.000 1.126 163 D CA -0.542 53.565 54.000 0.177 0.000 0.852 163 D CB 1.766 42.683 40.800 0.195 0.000 1.335 163 D HN -0.154 nan 8.370 nan 0.000 0.518 164 L N 3.681 124.964 121.223 0.101 0.000 2.465 164 L HA 0.147 4.521 4.340 0.056 0.000 0.224 164 L C 2.080 178.987 176.870 0.062 0.000 1.145 164 L CA 1.180 56.073 54.840 0.087 0.000 0.834 164 L CB -0.885 41.205 42.059 0.051 0.000 0.944 164 L HN 0.603 nan 8.230 nan 0.000 0.451 165 A N -1.235 121.577 122.820 -0.014 0.000 1.933 165 A HA -0.241 4.113 4.320 0.056 0.000 0.218 165 A C 2.017 179.531 177.584 -0.117 0.000 1.175 165 A CA 1.711 53.683 52.037 -0.108 0.000 0.628 165 A CB -0.733 18.144 19.000 -0.205 0.000 0.814 165 A HN 0.587 nan 8.150 nan 0.000 0.444 166 H N -0.339 118.769 119.070 0.064 0.000 2.321 166 H HA -0.024 4.566 4.556 0.057 0.000 0.300 166 H C 1.939 177.317 175.328 0.084 0.000 1.087 166 H CA 1.677 57.766 56.048 0.069 0.000 1.319 166 H CB -0.303 29.513 29.762 0.090 0.000 1.379 166 H HN 0.355 nan 8.280 nan 0.000 0.501 167 L N 0.353 121.712 121.223 0.226 0.000 2.017 167 L HA -0.231 4.143 4.340 0.056 0.000 0.208 167 L C 2.462 179.415 176.870 0.139 0.000 1.073 167 L CA 1.103 56.057 54.840 0.190 0.000 0.745 167 L CB -0.277 41.872 42.059 0.150 0.000 0.894 167 L HN 0.378 nan 8.230 nan 0.000 0.432 168 Q N -0.438 119.417 119.800 0.090 0.000 2.112 168 Q HA -0.290 4.083 4.340 0.056 0.000 0.206 168 Q C 2.238 178.275 176.000 0.062 0.000 0.987 168 Q CA 1.733 57.572 55.803 0.060 0.000 0.858 168 Q CB -0.394 28.362 28.738 0.031 0.000 0.905 168 Q HN 0.466 nan 8.270 nan 0.000 0.420 169 R N -0.192 120.343 120.500 0.058 0.000 2.092 169 R HA -0.075 4.299 4.340 0.056 0.000 0.231 169 R C 2.180 178.525 176.300 0.075 0.000 1.119 169 R CA 1.319 57.448 56.100 0.047 0.000 0.970 169 R CB -0.341 29.972 30.300 0.022 0.000 0.864 169 R HN 0.311 nan 8.270 nan 0.000 0.440 170 G N -1.524 107.354 108.800 0.130 0.000 2.572 170 G HA2 0.071 4.065 3.960 0.056 0.000 0.216 170 G HA3 0.071 4.065 3.960 0.056 0.000 0.216 170 G C 0.911 175.960 174.900 0.249 0.000 1.133 170 G CA 0.562 45.806 45.100 0.241 0.000 0.791 170 G HN 0.576 nan 8.290 nan 0.000 0.538 171 G N -0.438 108.456 108.800 0.156 0.000 2.175 171 G HA2 -0.245 3.749 3.960 0.056 0.000 0.244 171 G HA3 -0.245 3.749 3.960 0.056 0.000 0.244 171 G C 1.065 176.002 174.900 0.062 0.000 0.982 171 G CA 0.431 45.587 45.100 0.093 0.000 0.641 171 G HN 0.434 nan 8.290 nan 0.000 0.527 172 R N -0.136 120.403 120.500 0.064 0.000 2.320 172 R HA 0.503 4.877 4.340 0.056 0.000 0.211 172 R C 1.923 178.219 176.300 -0.006 0.000 0.931 172 R CA 0.232 56.332 56.100 -0.000 0.000 1.071 172 R CB -0.182 30.082 30.300 -0.060 0.000 1.025 172 R HN 0.493 nan 8.270 nan 0.000 0.495 173 L N -0.667 120.570 121.223 0.023 0.000 2.769 173 L HA 0.178 4.552 4.340 0.056 0.000 0.240 173 L C 1.021 177.904 176.870 0.022 0.000 1.163 173 L CA 0.094 54.944 54.840 0.016 0.000 0.962 173 L CB 0.289 42.367 42.059 0.032 0.000 1.258 173 L HN 0.180 nan 8.230 nan 0.000 0.513 174 S N -0.207 115.506 115.700 0.022 0.000 2.343 174 S HA -0.172 4.332 4.470 0.056 0.000 0.219 174 S C 2.124 176.743 174.600 0.031 0.000 1.033 174 S CA 1.733 59.949 58.200 0.027 0.000 1.014 174 S CB 0.012 63.227 63.200 0.025 0.000 0.915 174 S HN 0.394 nan 8.310 nan 0.000 0.435 175 S N 1.747 117.459 115.700 0.021 0.000 2.369 175 S HA -0.223 4.281 4.470 0.056 0.000 0.225 175 S C 2.283 176.920 174.600 0.063 0.000 1.043 175 S CA 1.329 59.546 58.200 0.028 0.000 1.074 175 S CB -0.821 62.375 63.200 -0.006 0.000 0.962 175 S HN 0.617 nan 8.310 nan 0.000 0.433 176 A N 1.084 123.930 122.820 0.044 0.000 1.884 176 A HA -0.272 4.082 4.320 0.056 0.000 0.219 176 A C 2.101 179.762 177.584 0.128 0.000 1.197 176 A CA 2.066 54.155 52.037 0.087 0.000 0.637 176 A CB -0.851 18.175 19.000 0.043 0.000 0.827 176 A HN 0.635 nan 8.150 nan 0.000 0.450 177 Q N -1.005 118.840 119.800 0.075 0.000 2.172 177 Q HA 0.035 4.409 4.340 0.056 0.000 0.200 177 Q C 2.352 178.384 176.000 0.055 0.000 0.964 177 Q CA 1.000 56.837 55.803 0.056 0.000 0.855 177 Q CB -0.349 28.410 28.738 0.035 0.000 0.918 177 Q HN 0.704 nan 8.270 nan 0.000 0.444 178 A N 0.425 123.287 122.820 0.071 0.000 1.933 178 A HA -0.190 4.163 4.320 0.056 0.000 0.218 178 A C 1.797 179.443 177.584 0.103 0.000 1.175 178 A CA 1.108 53.188 52.037 0.070 0.000 0.628 178 A CB -0.558 18.484 19.000 0.071 0.000 0.814 178 A HN 0.465 nan 8.150 nan 0.000 0.444 179 F N 0.546 120.494 119.950 -0.003 0.000 2.187 179 F HA 0.037 4.598 4.527 0.057 0.000 0.295 179 F C 1.831 177.631 175.800 -0.001 0.000 1.091 179 F CA 1.159 59.158 58.000 -0.001 0.000 1.308 179 F CB -0.180 38.820 39.000 -0.000 0.000 1.030 179 F HN 0.145 nan 8.300 nan 0.000 0.487 180 I N 0.340 120.873 120.570 -0.062 0.000 2.423 180 I HA -0.122 4.082 4.170 0.056 0.000 0.254 180 I C 2.140 178.159 176.117 -0.163 0.000 1.151 180 I CA 1.295 62.507 61.300 -0.147 0.000 1.421 180 I CB -1.198 36.795 38.000 -0.012 0.000 1.079 180 I HN 0.454 nan 8.210 nan 0.000 0.431 181 G N 0.936 109.671 108.800 -0.109 0.000 2.176 181 G HA2 -0.293 3.701 3.960 0.056 0.000 0.253 181 G HA3 -0.293 3.701 3.960 0.056 0.000 0.253 181 G C 0.412 175.285 174.900 -0.046 0.000 0.979 181 G CA 0.424 45.474 45.100 -0.082 0.000 0.641 181 G HN 0.637 nan 8.290 nan 0.000 0.530 182 S N -1.741 113.939 115.700 -0.033 0.000 2.873 182 S HA 0.778 5.282 4.470 0.056 0.000 0.303 182 S C -1.053 173.545 174.600 -0.004 0.000 1.222 182 S CA -0.269 57.921 58.200 -0.018 0.000 0.923 182 S CB 1.787 64.973 63.200 -0.022 0.000 1.286 182 S HN 1.545 nan 8.310 nan 0.000 0.571 183 L N 1.548 122.770 121.223 -0.002 0.000 2.289 183 L HA 0.676 5.050 4.340 0.056 0.000 0.285 183 L C -0.779 176.095 176.870 0.007 0.000 1.049 183 L CA -0.867 53.976 54.840 0.005 0.000 0.804 183 L CB 0.932 42.994 42.059 0.004 0.000 1.195 183 L HN 0.757 nan 8.230 nan 0.000 0.428 184 L N 5.793 127.024 121.223 0.013 0.000 2.433 184 L HA 0.230 4.604 4.340 0.056 0.000 0.275 184 L C 0.737 177.614 176.870 0.013 0.000 1.128 184 L CA 0.843 55.691 54.840 0.014 0.000 0.875 184 L CB 0.072 42.144 42.059 0.020 0.000 1.171 184 L HN 0.818 nan 8.230 nan 0.000 0.463 185 K N 2.977 123.383 120.400 0.009 0.000 2.350 185 K HA 0.252 4.605 4.320 0.056 0.000 0.196 185 K C -0.237 176.370 176.600 0.011 0.000 1.084 185 K CA 0.109 56.402 56.287 0.009 0.000 0.967 185 K CB 0.664 33.167 32.500 0.005 0.000 0.950 185 K HN 0.405 nan 8.250 nan 0.000 0.512 186 V N 2.809 122.729 119.914 0.010 0.000 2.472 186 V HA 0.183 4.337 4.120 0.056 0.000 0.290 186 V C -0.173 175.930 176.094 0.015 0.000 1.037 186 V CA -0.936 61.371 62.300 0.012 0.000 0.908 186 V CB 1.474 33.301 31.823 0.007 0.000 0.985 186 V HN 0.092 nan 8.190 nan 0.000 0.454 187 K N 5.906 126.319 120.400 0.020 0.000 2.412 187 K HA 0.279 4.632 4.320 0.056 0.000 0.284 187 K C -2.334 174.277 176.600 0.018 0.000 1.046 187 K CA -0.756 55.545 56.287 0.024 0.000 0.999 187 K CB 0.636 33.156 32.500 0.034 0.000 0.941 187 K HN 0.482 nan 8.250 nan 0.000 0.474 188 P HA 0.356 nan 4.420 nan 0.000 0.295 188 P C -0.525 176.784 177.300 0.015 0.000 1.303 188 P CA -0.825 62.283 63.100 0.014 0.000 0.907 188 P CB 0.855 32.561 31.700 0.010 0.000 1.322 189 I N 0.591 121.191 120.570 0.050 0.000 2.556 189 I HA 0.099 4.302 4.170 0.056 0.000 0.284 189 I C 0.291 176.417 176.117 0.014 0.000 1.114 189 I CA -0.154 61.189 61.300 0.072 0.000 1.418 189 I CB -0.069 38.054 38.000 0.205 0.000 1.394 189 I HN 0.032 nan 8.210 nan 0.000 0.552 190 L N 6.517 127.593 121.223 -0.246 0.000 2.334 190 L HA 0.585 4.959 4.340 0.056 0.000 0.270 190 L C -0.163 176.440 176.870 -0.445 0.000 1.018 190 L CA -0.378 54.181 54.840 -0.469 0.000 0.811 190 L CB 1.264 42.701 42.059 -1.036 0.000 1.271 190 L HN 0.787 nan 8.230 nan 0.000 0.443 191 H N -1.392 117.460 119.070 -0.363 0.000 2.948 191 H HA 0.530 5.120 4.556 0.056 0.000 0.315 191 H C -1.680 173.618 175.328 -0.049 0.000 1.360 191 H CA -0.886 55.071 56.048 -0.152 0.000 1.125 191 H CB 0.940 30.542 29.762 -0.267 0.000 1.844 191 H HN 0.205 nan 8.280 nan 0.000 0.529 192 F N 0.888 120.649 119.950 -0.315 0.000 2.404 192 F HA 0.346 4.907 4.527 0.057 0.000 0.339 192 F C -0.274 175.170 175.800 -0.593 0.000 1.105 192 F CA 0.116 57.914 58.000 -0.336 0.000 1.087 192 F CB 1.684 40.577 39.000 -0.178 0.000 1.143 192 F HN 0.616 nan 8.300 nan 0.000 0.491 193 D N 2.848 123.078 120.400 -0.284 0.000 2.763 193 D HA 0.134 4.808 4.640 0.056 0.000 0.235 193 D C -0.352 175.878 176.300 -0.118 0.000 1.334 193 D CA -0.392 53.466 54.000 -0.237 0.000 0.950 193 D CB 0.582 41.226 40.800 -0.261 0.000 1.433 193 D HN 0.634 nan 8.370 nan 0.000 0.580 194 N N 4.429 123.081 118.700 -0.080 0.000 2.725 194 N HA -0.281 4.493 4.740 0.056 0.000 0.251 194 N C -0.371 175.106 175.510 -0.054 0.000 1.031 194 N CA 1.102 54.108 53.050 -0.073 0.000 0.720 194 N CB -0.440 37.996 38.487 -0.086 0.000 0.930 194 N HN 0.736 nan 8.380 nan 0.000 0.543 195 K N -3.876 116.521 120.400 -0.005 0.000 3.583 195 K HA -0.225 4.129 4.320 0.056 0.000 0.287 195 K C 0.102 176.790 176.600 0.147 0.000 1.269 195 K CA 1.586 57.898 56.287 0.043 0.000 0.998 195 K CB -1.681 30.779 32.500 -0.066 0.000 1.284 195 K HN 0.390 nan 8.250 nan 0.000 0.472 196 V N -1.480 118.454 119.914 0.032 0.000 3.046 196 V HA 0.650 4.803 4.120 0.056 0.000 0.316 196 V C 0.400 176.289 176.094 -0.341 0.000 1.104 196 V CA -1.223 61.018 62.300 -0.099 0.000 1.006 196 V CB 2.109 33.881 31.823 -0.086 0.000 1.058 196 V HN 0.146 nan 8.190 nan 0.000 0.440 197 I N 3.211 123.510 120.570 -0.452 0.000 2.416 197 I HA 0.528 4.732 4.170 0.056 0.000 0.288 197 I C -0.027 175.959 176.117 -0.217 0.000 1.051 197 I CA -0.245 60.767 61.300 -0.479 0.000 1.375 197 I CB 1.254 39.043 38.000 -0.351 0.000 1.407 197 I HN 0.756 nan 8.210 nan 0.000 0.516 198 V N 4.506 124.326 119.914 -0.156 0.000 3.049 198 V HA 0.618 4.772 4.120 0.056 0.000 0.309 198 V C -2.873 173.275 176.094 0.090 0.000 1.148 198 V CA -2.644 59.649 62.300 -0.012 0.000 0.990 198 V CB 1.820 33.651 31.823 0.013 0.000 1.039 198 V HN 0.406 nan 8.190 nan 0.000 0.430 199 P HA 0.202 nan 4.420 nan 0.000 0.264 199 P C -0.170 177.231 177.300 0.169 0.000 1.193 199 P CA 0.325 63.478 63.100 0.089 0.000 0.763 199 P CB 0.290 32.020 31.700 0.050 0.000 0.810 200 F N 2.643 122.582 119.950 -0.018 0.000 2.374 200 F HA 0.223 4.784 4.527 0.057 0.000 0.291 200 F C 0.684 176.427 175.800 -0.096 0.000 1.084 200 F CA 0.531 58.422 58.000 -0.182 0.000 1.413 200 F CB 0.741 39.556 39.000 -0.308 0.000 1.099 200 F HN 0.281 nan 8.300 nan 0.000 0.534 201 E N 0.553 120.679 120.200 -0.124 0.000 2.400 201 E HA 0.170 4.554 4.350 0.056 0.000 0.285 201 E C -1.476 175.094 176.600 -0.051 0.000 1.005 201 E CA -0.787 55.497 56.400 -0.193 0.000 0.816 201 E CB 1.292 30.855 29.700 -0.229 0.000 1.220 201 E HN -0.044 nan 8.360 nan 0.000 0.426 202 K N 2.550 122.914 120.400 -0.060 0.000 2.249 202 K HA 0.470 4.823 4.320 0.056 0.000 0.280 202 K C -0.617 175.975 176.600 -0.014 0.000 1.033 202 K CA -0.264 56.007 56.287 -0.026 0.000 0.946 202 K CB 0.877 33.361 32.500 -0.028 0.000 1.005 202 K HN 0.316 nan 8.250 nan 0.000 0.469 203 I N 1.147 121.718 120.570 0.001 0.000 2.802 203 I HA 0.173 4.377 4.170 0.056 0.000 0.298 203 I C 0.629 176.750 176.117 0.007 0.000 1.176 203 I CA -0.374 60.930 61.300 0.007 0.000 1.025 203 I CB 2.039 40.052 38.000 0.021 0.000 1.243 203 I HN 0.555 nan 8.210 nan 0.000 0.424 204 R N 1.778 122.280 120.500 0.004 0.000 2.206 204 R HA 0.240 4.614 4.340 0.056 0.000 0.198 204 R C -0.289 176.015 176.300 0.007 0.000 0.986 204 R CA 1.177 57.279 56.100 0.004 0.000 1.029 204 R CB 0.338 30.638 30.300 0.000 0.000 0.966 204 R HN 0.788 nan 8.270 nan 0.000 0.487 205 T N -3.898 110.660 114.554 0.007 0.000 2.868 205 T HA 0.228 4.612 4.350 0.056 0.000 0.306 205 T C 0.311 175.018 174.700 0.011 0.000 1.224 205 T CA -0.960 61.145 62.100 0.008 0.000 1.012 205 T CB 1.996 70.864 68.868 0.001 0.000 1.221 205 T HN 0.041 nan 8.240 nan 0.000 0.499 206 R N 0.858 121.368 120.500 0.017 0.000 2.105 206 R HA -0.088 4.286 4.340 0.056 0.000 0.239 206 R C 2.185 178.487 176.300 0.002 0.000 1.135 206 R CA 1.825 57.939 56.100 0.024 0.000 0.967 206 R CB -0.292 30.028 30.300 0.033 0.000 0.861 206 R HN 0.774 nan 8.270 nan 0.000 0.442 207 K N 0.704 121.097 120.400 -0.012 0.000 2.063 207 K HA -0.179 4.174 4.320 0.056 0.000 0.208 207 K C 1.803 178.368 176.600 -0.059 0.000 1.048 207 K CA 1.901 58.164 56.287 -0.041 0.000 0.928 207 K CB 0.072 32.552 32.500 -0.034 0.000 0.713 207 K HN 0.153 nan 8.250 nan 0.000 0.442 208 K N -0.231 120.149 120.400 -0.034 0.000 2.155 208 K HA -0.045 4.309 4.320 0.056 0.000 0.203 208 K C 2.105 178.691 176.600 -0.025 0.000 1.052 208 K CA 0.943 57.211 56.287 -0.032 0.000 0.948 208 K CB -0.040 32.451 32.500 -0.014 0.000 0.728 208 K HN 0.199 nan 8.250 nan 0.000 0.448 209 A N 1.655 124.473 122.820 -0.004 0.000 1.902 209 A HA -0.139 4.214 4.320 0.056 0.000 0.217 209 A C 2.098 179.692 177.584 0.017 0.000 1.181 209 A CA 1.223 53.276 52.037 0.026 0.000 0.623 209 A CB -0.572 18.459 19.000 0.052 0.000 0.818 209 A HN 0.154 nan 8.150 nan 0.000 0.443 210 I N -0.459 120.091 120.570 -0.033 0.000 2.179 210 I HA -0.214 3.990 4.170 0.056 0.000 0.242 210 I C 2.839 178.780 176.117 -0.293 0.000 1.088 210 I CA 1.644 62.879 61.300 -0.109 0.000 1.357 210 I CB -0.454 37.441 38.000 -0.176 0.000 1.051 210 I HN 0.467 nan 8.210 nan 0.000 0.409 211 S N 0.951 116.476 115.700 -0.290 0.000 2.383 211 S HA -0.224 4.280 4.470 0.056 0.000 0.227 211 S C 2.219 176.788 174.600 -0.052 0.000 1.026 211 S CA 1.383 59.422 58.200 -0.269 0.000 0.981 211 S CB -0.181 62.921 63.200 -0.164 0.000 0.818 211 S HN 0.281 nan 8.310 nan 0.000 0.472 212 R N 1.418 121.909 120.500 -0.015 0.000 2.081 212 R HA 0.142 4.515 4.340 0.056 0.000 0.235 212 R C 2.081 178.414 176.300 0.056 0.000 1.131 212 R CA 1.922 58.041 56.100 0.032 0.000 0.960 212 R CB -1.061 29.261 30.300 0.037 0.000 0.856 212 R HN 0.595 nan 8.270 nan 0.000 0.436 213 I N -0.148 120.469 120.570 0.080 0.000 2.286 213 I HA -0.293 3.910 4.170 0.056 0.000 0.248 213 I C 1.677 177.950 176.117 0.260 0.000 1.115 213 I CA 1.089 62.480 61.300 0.151 0.000 1.392 213 I CB -0.463 37.697 38.000 0.266 0.000 1.065 213 I HN 0.143 nan 8.210 nan 0.000 0.418 214 Y N 1.667 121.988 120.300 0.036 0.000 2.114 214 Y HA -0.274 4.310 4.550 0.056 0.000 0.282 214 Y C 2.575 178.470 175.900 -0.008 0.000 1.165 214 Y CA 1.221 59.331 58.100 0.018 0.000 1.148 214 Y CB -0.969 37.515 38.460 0.039 0.000 0.972 214 Y HN 0.275 nan 8.280 nan 0.000 0.504 215 E N -0.152 120.156 120.200 0.180 0.000 2.038 215 E HA -0.227 4.157 4.350 0.056 0.000 0.195 215 E C 2.278 178.906 176.600 0.046 0.000 1.000 215 E CA 1.543 58.001 56.400 0.097 0.000 0.803 215 E CB -0.550 29.199 29.700 0.081 0.000 0.750 215 E HN 0.377 nan 8.360 nan 0.000 0.448 216 L N 0.495 121.740 121.223 0.038 0.000 2.079 216 L HA -0.212 4.162 4.340 0.056 0.000 0.210 216 L C 2.540 179.412 176.870 0.003 0.000 1.081 216 L CA 0.546 55.420 54.840 0.057 0.000 0.752 216 L CB -0.345 41.679 42.059 -0.058 0.000 0.896 216 L HN 0.194 nan 8.230 nan 0.000 0.433 217 L N -0.214 120.813 121.223 -0.327 0.000 2.027 217 L HA -0.230 4.144 4.340 0.056 0.000 0.206 217 L C 2.238 178.745 176.870 -0.605 0.000 1.074 217 L CA 1.875 56.112 54.840 -1.005 0.000 0.745 217 L CB -0.873 40.556 42.059 -1.050 0.000 0.898 217 L HN 0.275 nan 8.230 nan 0.000 0.433 218 D N -0.382 119.851 120.400 -0.279 0.000 2.203 218 D HA -0.280 4.394 4.640 0.056 0.000 0.199 218 D C 1.750 178.005 176.300 -0.075 0.000 0.997 218 D CA 1.657 55.594 54.000 -0.106 0.000 0.863 218 D CB 0.120 40.966 40.800 0.076 0.000 0.928 218 D HN 0.627 nan 8.370 nan 0.000 0.458 219 E N -0.058 120.119 120.200 -0.038 0.000 2.097 219 E HA -0.183 4.200 4.350 0.056 0.000 0.196 219 E C 1.692 178.328 176.600 0.060 0.000 1.000 219 E CA 1.227 57.653 56.400 0.044 0.000 0.804 219 E CB 0.077 29.840 29.700 0.104 0.000 0.740 219 E HN 0.397 nan 8.360 nan 0.000 0.454 220 D N -0.202 120.194 120.400 -0.008 0.000 2.259 220 D HA 0.034 4.708 4.640 0.056 0.000 0.216 220 D C 1.855 178.107 176.300 -0.079 0.000 0.961 220 D CA 0.903 54.938 54.000 0.059 0.000 0.878 220 D CB -0.194 40.613 40.800 0.012 0.000 1.009 220 D HN 0.099 nan 8.370 nan 0.000 0.490 221 A N 0.593 123.183 122.820 -0.384 0.000 2.125 221 A HA -0.107 4.247 4.320 0.056 0.000 0.219 221 A C 2.262 179.840 177.584 -0.009 0.000 1.156 221 A CA 1.260 53.021 52.037 -0.461 0.000 0.671 221 A CB -0.345 17.816 19.000 -1.400 0.000 0.794 221 A HN 0.081 nan 8.150 nan 0.000 0.459 222 S N -0.812 114.904 115.700 0.026 0.000 2.527 222 S HA -0.007 4.496 4.470 0.056 0.000 0.222 222 S C 1.630 176.275 174.600 0.075 0.000 0.985 222 S CA 0.763 59.026 58.200 0.106 0.000 0.921 222 S CB -0.077 63.178 63.200 0.091 0.000 0.772 222 S HN 0.662 nan 8.310 nan 0.000 0.529 223 K N 0.594 121.056 120.400 0.103 0.000 2.439 223 K HA 0.092 4.446 4.320 0.056 0.000 0.197 223 K C 1.282 177.900 176.600 0.030 0.000 1.041 223 K CA 0.523 56.861 56.287 0.086 0.000 0.970 223 K CB -0.126 32.462 32.500 0.146 0.000 0.773 223 K HN 0.358 nan 8.250 nan 0.000 0.479 224 G N 1.634 110.414 108.800 -0.032 0.000 2.198 224 G HA2 -0.263 3.731 3.960 0.056 0.000 0.260 224 G HA3 -0.263 3.731 3.960 0.056 0.000 0.260 224 G C -0.131 174.711 174.900 -0.097 0.000 1.025 224 G CA 0.014 44.920 45.100 -0.323 0.000 0.769 224 G HN 0.146 nan 8.290 nan 0.000 0.507 225 L N -0.128 121.202 121.223 0.178 0.000 2.334 225 L HA 0.491 4.864 4.340 0.056 0.000 0.275 225 L C -1.899 175.178 176.870 0.345 0.000 1.036 225 L CA -2.534 52.453 54.840 0.245 0.000 0.807 225 L CB 1.443 43.657 42.059 0.258 0.000 1.231 225 L HN -0.155 nan 8.230 nan 0.000 0.438 226 P HA 0.190 nan 4.420 nan 0.000 0.265 226 P C -0.852 176.462 177.300 0.024 0.000 1.193 226 P CA 0.402 63.570 63.100 0.114 0.000 0.765 226 P CB 0.565 32.304 31.700 0.064 0.000 0.823 227 M N 2.111 121.613 119.600 -0.163 0.000 2.575 227 M HA 0.446 4.960 4.480 0.056 0.000 0.284 227 M C -0.091 175.977 176.300 -0.387 0.000 1.253 227 M CA -0.722 54.375 55.300 -0.338 0.000 0.861 227 M CB 2.960 35.245 32.600 -0.525 0.000 1.733 227 M HN 0.112 nan 8.290 nan 0.000 0.462 228 R N 0.698 120.905 120.500 -0.489 0.000 2.664 228 R HA 0.918 5.292 4.340 0.056 0.000 0.286 228 R C -1.169 174.861 176.300 -0.450 0.000 0.967 228 R CA -0.846 54.922 56.100 -0.552 0.000 0.933 228 R CB 2.137 31.776 30.300 -1.101 0.000 1.146 228 R HN 0.798 nan 8.270 nan 0.000 0.468 229 A N 0.812 123.515 122.820 -0.196 0.000 2.594 229 A HA 0.802 5.156 4.320 0.056 0.000 0.295 229 A C -1.714 176.086 177.584 0.359 0.000 1.071 229 A CA -0.608 51.449 52.037 0.033 0.000 0.685 229 A CB 2.157 20.911 19.000 -0.410 0.000 1.285 229 A HN 0.731 nan 8.150 nan 0.000 0.405 230 A N 0.703 123.756 122.820 0.388 0.000 2.427 230 A HA 0.660 5.014 4.320 0.056 0.000 0.298 230 A C -1.096 176.635 177.584 0.246 0.000 1.036 230 A CA -0.427 51.794 52.037 0.308 0.000 0.701 230 A CB 1.343 20.385 19.000 0.071 0.000 1.250 230 A HN 1.453 nan 8.150 nan 0.000 0.412 231 V N 4.015 124.070 119.914 0.235 0.000 2.364 231 V HA 0.334 4.487 4.120 0.056 0.000 0.272 231 V C -0.107 176.004 176.094 0.028 0.000 1.036 231 V CA 0.000 62.401 62.300 0.168 0.000 0.880 231 V CB 0.497 32.430 31.823 0.183 0.000 0.991 231 V HN 0.664 nan 8.190 nan 0.000 0.460 232 I N 6.176 126.690 120.570 -0.094 0.000 2.354 232 I HA 0.515 4.719 4.170 0.056 0.000 0.292 232 I C 0.013 175.914 176.117 -0.360 0.000 0.989 232 I CA -0.501 60.521 61.300 -0.463 0.000 1.188 232 I CB 1.221 38.702 38.000 -0.865 0.000 1.342 232 I HN 0.747 nan 8.210 nan 0.000 0.457 233 H N 4.331 123.172 119.070 -0.382 0.000 2.679 233 H HA 0.738 5.329 4.556 0.059 0.000 0.367 233 H C -1.404 173.912 175.328 -0.020 0.000 1.162 233 H CA -1.266 54.721 56.048 -0.102 0.000 1.181 233 H CB 2.198 31.887 29.762 -0.122 0.000 1.693 233 H HN 0.619 nan 8.280 nan 0.000 0.538 234 A N 3.167 126.153 122.820 0.276 0.000 2.690 234 A HA 0.205 4.559 4.320 0.056 0.000 0.342 234 A C 0.366 177.782 177.584 -0.280 0.000 1.410 234 A CA -0.430 51.617 52.037 0.017 0.000 0.958 234 A CB -0.835 18.218 19.000 0.087 0.000 1.153 234 A HN 0.862 nan 8.150 nan 0.000 0.497 235 N N 1.000 119.642 118.700 -0.097 0.000 2.738 235 N HA -0.136 4.638 4.740 0.056 0.000 0.249 235 N C -0.482 175.048 175.510 0.034 0.000 1.047 235 N CA 0.798 53.905 53.050 0.095 0.000 0.707 235 N CB -0.485 37.952 38.487 -0.083 0.000 0.937 235 N HN 0.646 nan 8.380 nan 0.000 0.545 236 R N 0.191 120.658 120.500 -0.055 0.000 2.638 236 R HA 0.143 4.517 4.340 0.056 0.000 0.269 236 R C 0.799 176.757 176.300 -0.569 0.000 1.393 236 R CA -0.318 55.669 56.100 -0.187 0.000 1.531 236 R CB 0.097 30.378 30.300 -0.031 0.000 1.327 236 R HN 0.496 nan 8.270 nan 0.000 0.709 237 E N 1.287 121.035 120.200 -0.753 0.000 2.106 237 E HA -0.145 4.238 4.350 0.056 0.000 0.192 237 E C 0.731 177.148 176.600 -0.305 0.000 0.984 237 E CA 1.299 57.197 56.400 -0.836 0.000 0.806 237 E CB 0.442 29.947 29.700 -0.325 0.000 0.750 237 E HN 0.406 nan 8.360 nan 0.000 0.458 238 E N 0.413 120.515 120.200 -0.163 0.000 2.077 238 E HA -0.228 4.156 4.350 0.056 0.000 0.193 238 E C 2.068 178.630 176.600 -0.065 0.000 0.989 238 E CA 1.065 57.420 56.400 -0.076 0.000 0.800 238 E CB -0.083 29.592 29.700 -0.041 0.000 0.746 238 E HN 0.339 nan 8.360 nan 0.000 0.452 239 E N 0.899 121.055 120.200 -0.074 0.000 2.051 239 E HA -0.215 4.168 4.350 0.056 0.000 0.192 239 E C 2.091 178.684 176.600 -0.011 0.000 0.991 239 E CA 1.050 57.432 56.400 -0.030 0.000 0.799 239 E CB -0.081 29.610 29.700 -0.015 0.000 0.748 239 E HN 0.206 nan 8.360 nan 0.000 0.449 240 A N 1.139 123.937 122.820 -0.036 0.000 1.940 240 A HA -0.148 4.206 4.320 0.056 0.000 0.219 240 A C 2.377 179.971 177.584 0.015 0.000 1.176 240 A CA 1.969 54.021 52.037 0.025 0.000 0.631 240 A CB -0.769 18.274 19.000 0.071 0.000 0.814 240 A HN 0.437 nan 8.150 nan 0.000 0.446 241 A N -0.798 122.012 122.820 -0.017 0.000 1.930 241 A HA -0.067 4.287 4.320 0.056 0.000 0.217 241 A C 2.062 179.632 177.584 -0.024 0.000 1.175 241 A CA 2.116 54.145 52.037 -0.013 0.000 0.627 241 A CB -0.326 18.667 19.000 -0.013 0.000 0.815 241 A HN 0.377 nan 8.150 nan 0.000 0.443 242 K N 0.269 120.659 120.400 -0.016 0.000 2.057 242 K HA 0.034 4.387 4.320 0.056 0.000 0.206 242 K C 1.604 178.199 176.600 -0.008 0.000 1.050 242 K CA 1.329 57.609 56.287 -0.012 0.000 0.935 242 K CB -0.511 31.989 32.500 -0.001 0.000 0.715 242 K HN 0.543 nan 8.250 nan 0.000 0.439 243 I N 0.091 120.673 120.570 0.020 0.000 2.226 243 I HA -0.279 3.925 4.170 0.056 0.000 0.245 243 I C 2.037 178.090 176.117 -0.107 0.000 1.100 243 I CA 1.229 62.559 61.300 0.050 0.000 1.374 243 I CB -0.230 37.853 38.000 0.138 0.000 1.057 243 I HN 0.105 nan 8.210 nan 0.000 0.413 244 I N 0.454 120.940 120.570 -0.140 0.000 2.315 244 I HA -0.277 3.927 4.170 0.056 0.000 0.248 244 I C 2.658 178.575 176.117 -0.333 0.000 1.117 244 I CA 1.264 62.370 61.300 -0.322 0.000 1.404 244 I CB -0.428 37.483 38.000 -0.149 0.000 1.071 244 I HN 0.325 nan 8.210 nan 0.000 0.419 245 E N 1.445 121.541 120.200 -0.174 0.000 2.038 245 E HA -0.333 4.051 4.350 0.056 0.000 0.195 245 E C 2.090 178.593 176.600 -0.162 0.000 1.000 245 E CA 1.962 58.281 56.400 -0.136 0.000 0.803 245 E CB -0.109 29.546 29.700 -0.075 0.000 0.750 245 E HN 0.555 nan 8.360 nan 0.000 0.448 246 E N 0.216 120.327 120.200 -0.148 0.000 2.072 246 E HA -0.161 4.222 4.350 0.056 0.000 0.191 246 E C 2.419 178.869 176.600 -0.251 0.000 0.985 246 E CA 0.753 57.069 56.400 -0.141 0.000 0.801 246 E CB -0.064 29.611 29.700 -0.042 0.000 0.750 246 E HN 0.348 nan 8.360 nan 0.000 0.452 247 L N 0.969 121.962 121.223 -0.384 0.000 2.072 247 L HA -0.126 4.248 4.340 0.056 0.000 0.205 247 L C 2.839 179.443 176.870 -0.442 0.000 1.079 247 L CA 1.358 55.904 54.840 -0.489 0.000 0.752 247 L CB -0.389 41.266 42.059 -0.673 0.000 0.906 247 L HN 0.266 nan 8.230 nan 0.000 0.436 248 S N -0.104 115.228 115.700 -0.613 0.000 2.406 248 S HA -0.087 4.416 4.470 0.056 0.000 0.228 248 S C 2.178 176.744 174.600 -0.058 0.000 1.020 248 S CA 0.657 58.736 58.200 -0.201 0.000 0.965 248 S CB -0.346 62.762 63.200 -0.153 0.000 0.798 248 S HN 0.323 nan 8.310 nan 0.000 0.488 249 A N 2.376 125.113 122.820 -0.137 0.000 1.892 249 A HA -0.128 4.226 4.320 0.056 0.000 0.218 249 A C 2.233 179.732 177.584 -0.141 0.000 1.188 249 A CA 1.921 53.893 52.037 -0.108 0.000 0.631 249 A CB -0.765 18.166 19.000 -0.116 0.000 0.822 249 A HN 0.589 nan 8.150 nan 0.000 0.447 250 K N -2.170 118.067 120.400 -0.271 0.000 2.365 250 K HA -0.046 4.308 4.320 0.056 0.000 0.199 250 K C -0.775 175.472 176.600 -0.588 0.000 1.045 250 K CA 0.729 56.704 56.287 -0.520 0.000 0.962 250 K CB -0.062 31.943 32.500 -0.825 0.000 0.759 250 K HN 0.616 nan 8.250 nan 0.000 0.469 251 Y N -0.830 119.504 120.300 0.055 0.000 2.544 251 Y HA 0.235 4.818 4.550 0.056 0.000 0.347 251 Y C -2.233 173.714 175.900 0.077 0.000 1.089 251 Y CA -1.977 56.176 58.100 0.089 0.000 1.230 251 Y CB 1.650 40.084 38.460 -0.043 0.000 1.101 251 Y HN 0.040 nan 8.280 nan 0.000 0.641 252 P HA -0.168 nan 4.420 nan 0.000 0.222 252 P C 0.851 178.242 177.300 0.151 0.000 1.147 252 P CA 1.651 64.850 63.100 0.165 0.000 0.790 252 P CB -0.053 31.724 31.700 0.128 0.000 0.780 253 H N -3.203 115.909 119.070 0.069 0.000 2.551 253 H HA 0.248 4.838 4.556 0.057 0.000 0.266 253 H C 0.008 175.307 175.328 -0.048 0.000 0.977 253 H CA -0.245 55.812 56.048 0.015 0.000 1.163 253 H CB -0.542 29.233 29.762 0.021 0.000 1.381 253 H HN -0.168 nan 8.280 nan 0.000 0.581 254 V N 1.903 121.533 119.914 -0.474 0.000 2.350 254 V HA 0.045 4.199 4.120 0.056 0.000 0.276 254 V C 0.165 176.002 176.094 -0.429 0.000 1.028 254 V CA -0.802 61.153 62.300 -0.577 0.000 0.860 254 V CB 1.239 32.559 31.823 -0.839 0.000 0.990 254 V HN 0.450 nan 8.190 nan 0.000 0.453 255 E N 4.385 124.364 120.200 -0.367 0.000 2.217 255 E HA 0.295 4.678 4.350 0.056 0.000 0.279 255 E C -1.250 175.150 176.600 -0.334 0.000 1.068 255 E CA -0.318 55.924 56.400 -0.264 0.000 0.882 255 E CB 0.442 30.025 29.700 -0.195 0.000 1.039 255 E HN 0.530 nan 8.360 nan 0.000 0.418 256 F N 3.956 123.816 119.950 -0.150 0.000 2.421 256 F HA 0.327 4.887 4.527 0.055 0.000 0.337 256 F C -0.603 175.117 175.800 -0.134 0.000 1.105 256 F CA -0.533 57.447 58.000 -0.034 0.000 1.049 256 F CB 0.871 39.859 39.000 -0.021 0.000 1.139 256 F HN 0.415 nan 8.300 nan 0.000 0.479 257 Y N 1.721 122.161 120.300 0.232 0.000 2.364 257 Y HA 0.268 4.852 4.550 0.056 0.000 0.340 257 Y C 0.068 176.040 175.900 0.120 0.000 0.975 257 Y CA -1.372 56.816 58.100 0.147 0.000 1.089 257 Y CB 1.089 39.616 38.460 0.112 0.000 1.192 257 Y HN 0.434 nan 8.280 nan 0.000 0.454 258 N N 2.101 120.929 118.700 0.213 0.000 2.414 258 N HA 0.262 5.036 4.740 0.056 0.000 0.256 258 N C -0.960 174.602 175.510 0.087 0.000 1.029 258 N CA 0.331 53.472 53.050 0.153 0.000 0.948 258 N CB 1.167 39.742 38.487 0.145 0.000 1.102 258 N HN 0.681 nan 8.380 nan 0.000 0.496 259 S N 2.523 118.183 115.700 -0.066 0.000 2.740 259 S HA 0.758 5.262 4.470 0.056 0.000 0.300 259 S C -1.590 172.616 174.600 -0.657 0.000 1.147 259 S CA -0.577 57.404 58.200 -0.364 0.000 0.871 259 S CB 0.677 63.611 63.200 -0.443 0.000 1.173 259 S HN 0.478 nan 8.310 nan 0.000 0.510 260 Y N -1.137 118.675 120.300 -0.814 0.000 2.615 260 Y HA 0.747 5.323 4.550 0.044 0.000 0.341 260 Y C -1.431 173.832 175.900 -1.062 0.000 1.089 260 Y CA -1.525 55.840 58.100 -1.226 0.000 1.049 260 Y CB 0.467 37.996 38.460 -1.551 0.000 1.296 260 Y HN 0.428 nan 8.280 nan 0.000 0.470 261 F N 2.033 121.762 119.950 -0.368 0.000 2.404 261 F HA 0.582 5.142 4.527 0.055 0.000 0.358 261 F C 1.085 176.737 175.800 -0.247 0.000 1.120 261 F CA -0.192 57.655 58.000 -0.255 0.000 1.144 261 F CB 0.900 39.888 39.000 -0.020 0.000 1.133 261 F HN 0.869 nan 8.300 nan 0.000 0.495 262 G N 1.403 109.809 108.800 -0.657 0.000 2.489 262 G HA2 0.357 4.350 3.960 0.056 0.000 0.271 262 G HA3 0.357 4.350 3.960 0.056 0.000 0.271 262 G C 1.029 175.745 174.900 -0.306 0.000 1.427 262 G CA -0.076 44.787 45.100 -0.396 0.000 1.057 262 G HN 0.750 nan 8.290 nan 0.000 0.532 263 A N -1.554 120.984 122.820 -0.471 0.000 1.902 263 A HA 0.014 4.368 4.320 0.056 0.000 0.217 263 A C 2.542 179.629 177.584 -0.828 0.000 1.181 263 A CA 2.079 53.330 52.037 -1.311 0.000 0.623 263 A CB -0.748 17.776 19.000 -0.793 0.000 0.818 263 A HN 0.450 nan 8.150 nan 0.000 0.443 264 V N 0.390 120.172 119.914 -0.220 0.000 2.307 264 V HA -0.192 3.962 4.120 0.056 0.000 0.245 264 V C 2.416 178.571 176.094 0.100 0.000 1.045 264 V CA 1.676 63.951 62.300 -0.041 0.000 1.024 264 V CB -0.536 31.306 31.823 0.031 0.000 0.651 264 V HN 0.501 nan 8.190 nan 0.000 0.449 265 I N 1.005 121.687 120.570 0.187 0.000 2.286 265 I HA -0.057 4.146 4.170 0.056 0.000 0.245 265 I C 2.658 178.867 176.117 0.153 0.000 1.104 265 I CA 1.829 63.265 61.300 0.225 0.000 1.397 265 I CB -1.969 36.259 38.000 0.380 0.000 1.072 265 I HN 0.372 nan 8.210 nan 0.000 0.417 266 G N 0.252 109.123 108.800 0.119 0.000 2.470 266 G HA2 -0.217 3.777 3.960 0.056 0.000 0.220 266 G HA3 -0.217 3.777 3.960 0.056 0.000 0.220 266 G C 1.657 176.719 174.900 0.270 0.000 1.121 266 G CA 1.222 46.463 45.100 0.235 0.000 0.766 266 G HN 0.308 nan 8.290 nan 0.000 0.553 267 T N -0.113 114.509 114.554 0.112 0.000 2.833 267 T HA -0.072 4.311 4.350 0.056 0.000 0.269 267 T C 1.963 176.679 174.700 0.028 0.000 1.054 267 T CA 1.096 63.307 62.100 0.185 0.000 1.135 267 T CB -0.231 68.642 68.868 0.009 0.000 0.869 267 T HN 0.466 nan 8.240 nan 0.000 0.466 268 H N -0.323 118.817 119.070 0.116 0.000 2.516 268 H HA 0.282 4.870 4.556 0.054 0.000 0.284 268 H C 2.154 177.539 175.328 0.095 0.000 0.999 268 H CA 0.585 56.699 56.048 0.110 0.000 1.303 268 H CB 0.192 29.993 29.762 0.066 0.000 1.452 268 H HN 0.290 nan 8.280 nan 0.000 0.530 269 L N 0.106 121.389 121.223 0.100 0.000 2.209 269 L HA 0.143 4.516 4.340 0.056 0.000 0.207 269 L C 0.883 177.701 176.870 -0.087 0.000 1.094 269 L CA 0.568 55.391 54.840 -0.029 0.000 0.790 269 L CB -0.167 41.689 42.059 -0.338 0.000 0.932 269 L HN 0.299 nan 8.230 nan 0.000 0.447 270 G N 1.244 109.935 108.800 -0.181 0.000 2.716 270 G HA2 -0.254 3.740 3.960 0.056 0.000 0.686 270 G HA3 -0.254 3.740 3.960 0.056 0.000 0.686 270 G C -0.334 174.460 174.900 -0.176 0.000 1.337 270 G CA -0.498 44.240 45.100 -0.604 0.000 0.829 270 G HN 0.290 nan 8.290 nan 0.000 0.599 271 E N 0.340 120.494 120.200 -0.076 0.000 2.481 271 E HA 0.363 4.747 4.350 0.056 0.000 0.263 271 E C 1.614 178.158 176.600 -0.094 0.000 0.992 271 E CA 1.474 57.782 56.400 -0.155 0.000 0.938 271 E CB -0.097 29.538 29.700 -0.109 0.000 0.933 271 E HN 2.358 nan 8.360 nan 0.000 0.453 272 G N 2.164 110.912 108.800 -0.086 0.000 2.194 272 G HA2 -0.283 3.711 3.960 0.056 0.000 0.236 272 G HA3 -0.283 3.711 3.960 0.056 0.000 0.236 272 G C 0.282 175.215 174.900 0.055 0.000 0.987 272 G CA 0.039 45.139 45.100 0.000 0.000 0.635 272 G HN 0.898 nan 8.290 nan 0.000 0.520 273 A N -0.283 122.565 122.820 0.046 0.000 2.483 273 A HA 0.718 5.072 4.320 0.056 0.000 0.238 273 A C -0.086 177.678 177.584 0.299 0.000 1.070 273 A CA 1.122 53.207 52.037 0.079 0.000 0.770 273 A CB 0.908 19.797 19.000 -0.185 0.000 1.008 273 A HN 1.744 nan 8.150 nan 0.000 0.497 274 L N 0.917 122.360 121.223 0.366 0.000 2.505 274 L HA 0.799 5.173 4.340 0.056 0.000 0.259 274 L C -0.123 177.037 176.870 0.484 0.000 0.952 274 L CA 0.672 55.770 54.840 0.430 0.000 0.840 274 L CB 2.146 44.361 42.059 0.261 0.000 1.358 274 L HN 1.168 nan 8.230 nan 0.000 0.409 275 G N 3.708 112.785 108.800 0.462 0.000 2.677 275 G HA2 0.709 4.703 3.960 0.056 0.000 0.291 275 G HA3 0.709 4.703 3.960 0.056 0.000 0.291 275 G C -1.989 173.109 174.900 0.329 0.000 1.435 275 G CA -0.545 44.833 45.100 0.463 0.000 0.826 275 G HN 0.605 nan 8.290 nan 0.000 0.491 276 I N 0.285 121.084 120.570 0.382 0.000 2.569 276 I HA 0.449 4.653 4.170 0.056 0.000 0.290 276 I C 0.083 176.433 176.117 0.388 0.000 1.088 276 I CA -0.787 60.760 61.300 0.410 0.000 1.047 276 I CB 2.117 40.438 38.000 0.535 0.000 1.237 276 I HN 0.834 nan 8.210 nan 0.000 0.421 277 C N 2.939 122.417 119.300 0.296 0.000 2.913 277 C HA 0.993 5.487 4.460 0.056 0.000 0.322 277 C C -1.167 174.026 174.990 0.338 0.000 1.292 277 C CA -0.713 58.343 59.018 0.062 0.000 1.649 277 C CB 1.138 28.824 27.740 -0.090 0.000 2.139 277 C HN 1.039 nan 8.230 nan 0.000 0.475 278 W N -0.364 120.965 121.300 0.049 0.000 2.926 278 W HA 0.683 5.376 4.660 0.056 0.000 0.361 278 W C -0.997 175.428 176.519 -0.155 0.000 1.195 278 W CA -0.355 56.946 57.345 -0.073 0.000 1.177 278 W CB 0.074 29.406 29.460 -0.214 0.000 1.453 278 W HN 1.519 nan 8.180 nan 0.000 0.571 279 C N -1.103 118.143 119.300 -0.090 0.000 3.275 279 C HA 0.763 5.256 4.460 0.056 0.000 0.340 279 C C -1.368 173.414 174.990 -0.348 0.000 1.366 279 C CA -1.356 57.542 59.018 -0.200 0.000 1.227 279 C CB 0.619 28.231 27.740 -0.214 0.000 1.512 279 C HN 0.770 nan 8.230 nan 0.000 0.461 280 F N 2.204 122.101 119.950 -0.089 0.000 2.404 280 F HA 0.540 5.101 4.527 0.056 0.000 0.345 280 F C 1.179 176.894 175.800 -0.142 0.000 1.110 280 F CA -0.055 57.890 58.000 -0.093 0.000 1.130 280 F CB 0.954 39.931 39.000 -0.040 0.000 1.129 280 F HN 0.595 nan 8.300 nan 0.000 0.500 281 K N 0.000 120.410 120.400 0.017 0.000 2.780 281 K HA 0.000 4.354 4.320 0.056 0.000 0.191 281 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 281 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543