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 3byz_1_C DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLY 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.653 176.600 0.088 0.000 1.382 26 E CA 0.000 56.444 56.400 0.074 0.000 0.976 26 E CB 0.000 29.725 29.700 0.041 0.000 0.812 27 F N 2.080 122.025 119.950 -0.008 0.000 2.467 27 F HA 0.491 5.018 4.527 -0.000 0.000 0.362 27 F C 0.113 175.901 175.800 -0.021 0.000 1.090 27 F CA 0.041 58.031 58.000 -0.016 0.000 1.202 27 F CB 0.358 39.344 39.000 -0.023 0.000 1.113 27 F HN -0.051 nan 8.300 nan 0.000 0.541 28 R N 7.254 127.198 120.500 -0.927 0.000 2.534 28 R HA 0.279 4.619 4.340 -0.000 0.000 0.301 28 R C -2.063 173.533 176.300 -1.174 0.000 0.961 28 R CA -1.756 53.867 56.100 -0.794 0.000 0.871 28 R CB 1.391 31.469 30.300 -0.369 0.000 1.170 28 R HN 0.368 nan 8.270 nan 0.000 0.446 29 P HA -0.243 nan 4.420 nan 0.000 0.217 29 P C 0.291 177.465 177.300 -0.209 0.000 1.158 29 P CA 1.464 64.367 63.100 -0.328 0.000 0.887 29 P CB 0.306 31.937 31.700 -0.115 0.000 0.792 30 E N -1.552 118.528 120.200 -0.200 0.000 2.455 30 E HA -0.137 4.213 4.350 -0.000 0.000 0.202 30 E C 1.712 178.241 176.600 -0.119 0.000 1.045 30 E CA 0.845 57.168 56.400 -0.128 0.000 0.872 30 E CB -0.885 28.747 29.700 -0.113 0.000 0.792 30 E HN 0.356 nan 8.360 nan 0.000 0.542 31 M N -0.581 118.916 119.600 -0.172 0.000 2.557 31 M HA -0.043 4.437 4.480 -0.000 0.000 0.259 31 M C 1.159 177.461 176.300 0.003 0.000 1.086 31 M CA 0.979 56.227 55.300 -0.087 0.000 1.096 31 M CB 0.209 32.749 32.600 -0.099 0.000 1.424 31 M HN 0.137 nan 8.290 nan 0.000 0.488 32 L N -0.791 120.443 121.223 0.019 0.000 2.701 32 L HA 0.098 4.438 4.340 -0.000 0.000 0.238 32 L C 0.671 177.537 176.870 -0.006 0.000 1.106 32 L CA -0.202 54.665 54.840 0.046 0.000 0.898 32 L CB 0.356 42.485 42.059 0.117 0.000 1.188 32 L HN 0.251 nan 8.230 nan 0.000 0.508 33 Q N 0.124 119.905 119.800 -0.031 0.000 2.289 33 Q HA 0.343 4.683 4.340 -0.000 0.000 0.273 33 Q C 1.011 176.948 176.000 -0.106 0.000 1.029 33 Q CA 0.544 56.312 55.803 -0.058 0.000 0.896 33 Q CB 0.359 29.066 28.738 -0.052 0.000 1.182 33 Q HN 0.214 nan 8.270 nan 0.000 0.385 34 G N 1.769 110.453 108.800 -0.193 0.000 2.179 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 34 G C -0.123 174.588 174.900 -0.315 0.000 0.977 34 G CA -0.088 44.801 45.100 -0.351 0.000 0.641 34 G HN 0.508 nan 8.290 nan 0.000 0.533 35 K N 0.458 120.761 120.400 -0.161 0.000 2.270 35 K HA 0.355 4.675 4.320 -0.000 0.000 0.276 35 K C 0.202 176.790 176.600 -0.020 0.000 1.023 35 K CA -0.266 55.982 56.287 -0.065 0.000 0.955 35 K CB 0.972 33.464 32.500 -0.014 0.000 0.975 35 K HN 0.137 nan 8.250 nan 0.000 0.471 36 K N 1.623 122.048 120.400 0.043 0.000 2.219 36 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 36 K C -0.428 176.214 176.600 0.069 0.000 1.104 36 K CA -0.231 56.121 56.287 0.108 0.000 0.925 36 K CB 0.754 33.313 32.500 0.098 0.000 1.261 36 K HN 0.260 nan 8.250 nan 0.000 0.445 37 V N 4.829 124.792 119.914 0.083 0.000 2.495 37 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 37 V C -0.669 175.470 176.094 0.076 0.000 1.031 37 V CA -0.968 61.370 62.300 0.064 0.000 0.871 37 V CB 1.081 32.938 31.823 0.057 0.000 0.988 37 V HN 0.598 nan 8.190 nan 0.000 0.432 38 I N 6.516 127.125 120.570 0.065 0.000 2.365 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 38 I C -0.407 175.774 176.117 0.107 0.000 1.004 38 I CA -0.212 61.154 61.300 0.110 0.000 1.311 38 I CB 1.716 39.787 38.000 0.119 0.000 1.401 38 I HN 0.387 nan 8.210 nan 0.000 0.491 39 V N 5.016 125.007 119.914 0.128 0.000 2.448 39 V HA 0.437 4.556 4.120 -0.000 0.000 0.295 39 V C 0.135 176.280 176.094 0.084 0.000 1.025 39 V CA -0.595 61.752 62.300 0.079 0.000 0.859 39 V CB 1.831 33.683 31.823 0.048 0.000 0.988 39 V HN 0.832 nan 8.190 nan 0.000 0.431 40 T N 0.411 114.998 114.554 0.056 0.000 2.895 40 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 40 T C 0.651 175.394 174.700 0.071 0.000 1.014 40 T CA 0.094 62.219 62.100 0.041 0.000 1.037 40 T CB 1.585 70.514 68.868 0.101 0.000 1.006 40 T HN 1.993 nan 8.240 nan 0.000 0.468 41 G N 0.659 109.489 108.800 0.049 0.000 2.291 41 G HA2 0.096 4.056 3.960 -0.000 0.000 0.271 41 G HA3 0.096 4.056 3.960 -0.000 0.000 0.271 41 G C 0.469 175.382 174.900 0.021 0.000 1.099 41 G CA -0.178 44.968 45.100 0.077 0.000 0.919 41 G HN 1.549 nan 8.290 nan 0.000 0.496 42 A N -0.321 122.497 122.820 -0.003 0.000 2.470 42 A HA 0.609 4.929 4.320 -0.000 0.000 0.251 42 A C 2.188 179.733 177.584 -0.064 0.000 1.245 42 A CA 1.405 53.419 52.037 -0.037 0.000 0.932 42 A CB -0.153 18.835 19.000 -0.020 0.000 1.037 42 A HN 1.465 nan 8.150 nan 0.000 0.522 43 S N 0.869 116.544 115.700 -0.042 0.000 2.399 43 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 43 S C 0.826 175.385 174.600 -0.067 0.000 1.022 43 S CA 1.165 59.334 58.200 -0.052 0.000 0.983 43 S CB -0.358 62.820 63.200 -0.037 0.000 0.803 43 S HN 0.738 nan 8.310 nan 0.000 0.480 44 K N -0.954 119.408 120.400 -0.064 0.000 2.507 44 K HA 0.646 4.966 4.320 -0.000 0.000 0.284 44 K C 0.387 176.949 176.600 -0.062 0.000 1.038 44 K CA -0.834 55.415 56.287 -0.063 0.000 0.903 44 K CB 0.346 32.826 32.500 -0.034 0.000 1.531 44 K HN 0.256 nan 8.250 nan 0.000 0.430 45 G N 0.610 109.380 108.800 -0.050 0.000 2.601 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 45 G C 0.755 175.623 174.900 -0.053 0.000 1.289 45 G CA 0.248 45.329 45.100 -0.033 0.000 0.920 45 G HN 0.685 nan 8.290 nan 0.000 0.571 46 I N 1.367 121.919 120.570 -0.030 0.000 2.143 46 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 46 I C 3.151 179.232 176.117 -0.060 0.000 1.068 46 I CA 2.528 63.805 61.300 -0.038 0.000 1.326 46 I CB -0.850 37.142 38.000 -0.012 0.000 1.028 46 I HN 0.799 nan 8.210 nan 0.000 0.412 47 G N 0.547 109.319 108.800 -0.047 0.000 2.553 47 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 47 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 47 G C 1.717 176.543 174.900 -0.123 0.000 1.195 47 G CA 1.331 46.398 45.100 -0.056 0.000 0.779 47 G HN 0.370 nan 8.290 nan 0.000 0.577 48 R N 0.189 120.579 120.500 -0.183 0.000 2.091 48 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 48 R C 2.489 178.468 176.300 -0.534 0.000 1.136 48 R CA 1.702 57.573 56.100 -0.381 0.000 0.959 48 R CB -0.244 29.838 30.300 -0.363 0.000 0.856 48 R HN 0.284 nan 8.270 nan 0.000 0.437 49 E N 0.597 120.616 120.200 -0.302 0.000 2.097 49 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 49 E C 2.053 178.529 176.600 -0.206 0.000 1.000 49 E CA 1.692 57.952 56.400 -0.233 0.000 0.804 49 E CB -0.266 29.345 29.700 -0.149 0.000 0.740 49 E HN 0.510 nan 8.360 nan 0.000 0.454 50 M N 0.287 119.815 119.600 -0.120 0.000 2.065 50 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 50 M C 2.537 178.837 176.300 0.000 0.000 1.071 50 M CA 1.644 56.929 55.300 -0.025 0.000 1.109 50 M CB -0.622 31.964 32.600 -0.023 0.000 1.313 50 M HN 0.080 nan 8.290 nan 0.000 0.408 51 A N 0.164 122.949 122.820 -0.058 0.000 1.915 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 51 A C 1.916 179.576 177.584 0.127 0.000 1.198 51 A CA 2.036 54.072 52.037 -0.003 0.000 0.647 51 A CB -1.271 17.671 19.000 -0.098 0.000 0.825 51 A HN 0.499 nan 8.150 nan 0.000 0.456 52 Y N -0.735 119.556 120.300 -0.015 0.000 2.200 52 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 52 Y C 2.405 178.301 175.900 -0.005 0.000 1.137 52 Y CA 1.097 59.174 58.100 -0.038 0.000 1.163 52 Y CB -1.307 37.108 38.460 -0.075 0.000 0.988 52 Y HN 0.601 nan 8.280 nan 0.000 0.518 53 H N -0.989 118.191 119.070 0.182 0.000 2.389 53 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 53 H C 2.177 177.559 175.328 0.089 0.000 1.081 53 H CA 0.925 57.037 56.048 0.106 0.000 1.345 53 H CB -0.116 29.684 29.762 0.063 0.000 1.393 53 H HN 0.184 nan 8.280 nan 0.000 0.520 54 L N -0.033 121.317 121.223 0.211 0.000 2.093 54 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 54 L C 2.731 179.673 176.870 0.120 0.000 1.085 54 L CA 0.768 55.694 54.840 0.144 0.000 0.755 54 L CB -0.253 41.875 42.059 0.114 0.000 0.904 54 L HN 0.333 nan 8.230 nan 0.000 0.435 55 A N -0.110 122.786 122.820 0.125 0.000 1.873 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 55 A C 2.277 179.892 177.584 0.051 0.000 1.186 55 A CA 1.429 53.514 52.037 0.080 0.000 0.616 55 A CB -0.313 18.725 19.000 0.064 0.000 0.823 55 A HN 0.250 nan 8.150 nan 0.000 0.442 56 K N -1.031 119.409 120.400 0.067 0.000 2.360 56 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 56 K C 1.436 178.070 176.600 0.055 0.000 1.046 56 K CA 1.277 57.595 56.287 0.052 0.000 0.945 56 K CB -0.182 32.379 32.500 0.101 0.000 0.750 56 K HN 0.512 nan 8.250 nan 0.000 0.464 57 M N -0.853 118.791 119.600 0.073 0.000 2.428 57 M HA 0.126 4.606 4.480 -0.000 0.000 0.239 57 M C 0.624 176.939 176.300 0.026 0.000 1.121 57 M CA 0.239 55.572 55.300 0.056 0.000 1.019 57 M CB 1.021 33.677 32.600 0.094 0.000 1.485 57 M HN 0.284 nan 8.290 nan 0.000 0.484 58 G N 1.562 110.377 108.800 0.024 0.000 2.198 58 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 58 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 58 G C 0.138 175.027 174.900 -0.018 0.000 1.025 58 G CA 0.176 45.280 45.100 0.006 0.000 0.769 58 G HN 0.680 nan 8.290 nan 0.000 0.507 59 A N -0.454 122.375 122.820 0.015 0.000 2.351 59 A HA 0.630 4.950 4.320 -0.000 0.000 0.257 59 A C 0.348 177.969 177.584 0.061 0.000 1.087 59 A CA -0.214 51.825 52.037 0.003 0.000 0.798 59 A CB 0.302 19.334 19.000 0.054 0.000 1.033 59 A HN 0.620 nan 8.150 nan 0.000 0.488 60 H N -0.228 118.872 119.070 0.049 0.000 2.742 60 H HA 0.402 4.958 4.556 -0.000 0.000 0.302 60 H C -0.588 174.783 175.328 0.072 0.000 1.069 60 H CA -0.195 55.889 56.048 0.061 0.000 1.446 60 H CB 1.180 30.976 29.762 0.057 0.000 1.462 60 H HN 0.379 nan 8.280 nan 0.000 0.499 61 V N 6.130 126.171 119.914 0.211 0.000 2.443 61 V HA 0.235 4.354 4.120 -0.000 0.000 0.293 61 V C -0.901 175.296 176.094 0.172 0.000 1.021 61 V CA -0.623 61.773 62.300 0.160 0.000 0.848 61 V CB 1.270 33.173 31.823 0.135 0.000 0.998 61 V HN 0.476 nan 8.190 nan 0.000 0.424 62 V N 7.822 127.835 119.914 0.165 0.000 2.350 62 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 62 V C 0.175 176.412 176.094 0.240 0.000 1.028 62 V CA -0.366 62.054 62.300 0.199 0.000 0.860 62 V CB 1.433 33.329 31.823 0.122 0.000 0.990 62 V HN 0.815 nan 8.190 nan 0.000 0.453 63 V N 2.198 122.263 119.914 0.252 0.000 2.612 63 V HA 0.914 5.034 4.120 -0.000 0.000 0.301 63 V C -0.131 176.112 176.094 0.248 0.000 1.046 63 V CA -0.196 62.234 62.300 0.216 0.000 0.946 63 V CB 1.749 33.661 31.823 0.148 0.000 1.003 63 V HN 0.808 nan 8.190 nan 0.000 0.459 64 T N 1.921 116.546 114.554 0.117 0.000 2.900 64 T HA 0.896 5.246 4.350 -0.000 0.000 0.303 64 T C -0.520 174.154 174.700 -0.044 0.000 1.142 64 T CA 0.435 62.531 62.100 -0.006 0.000 1.007 64 T CB 1.566 70.173 68.868 -0.435 0.000 1.156 64 T HN 2.152 nan 8.240 nan 0.000 0.490 65 A N 2.977 125.773 122.820 -0.040 0.000 2.428 65 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 65 A C 0.312 177.850 177.584 -0.078 0.000 1.085 65 A CA -0.509 51.492 52.037 -0.059 0.000 0.605 65 A CB 0.289 19.274 19.000 -0.026 0.000 1.393 65 A HN 0.747 nan 8.150 nan 0.000 0.541 66 R N 0.264 120.717 120.500 -0.078 0.000 2.090 66 R HA 0.088 4.428 4.340 -0.000 0.000 0.219 66 R C 0.630 176.898 176.300 -0.053 0.000 1.100 66 R CA 1.251 57.294 56.100 -0.096 0.000 0.991 66 R CB -0.109 30.137 30.300 -0.090 0.000 0.893 66 R HN 0.767 nan 8.270 nan 0.000 0.443 67 S N 2.167 117.843 115.700 -0.039 0.000 2.423 67 S HA 0.073 4.543 4.470 -0.000 0.000 0.302 67 S C 0.835 175.405 174.600 -0.049 0.000 1.143 67 S CA -0.531 57.646 58.200 -0.038 0.000 1.080 67 S CB 1.155 64.331 63.200 -0.040 0.000 1.081 67 S HN 0.319 nan 8.310 nan 0.000 0.522 68 K N 3.171 123.552 120.400 -0.031 0.000 2.103 68 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 68 K C 1.334 177.808 176.600 -0.211 0.000 1.052 68 K CA 1.128 57.383 56.287 -0.052 0.000 0.945 68 K CB -0.186 32.385 32.500 0.119 0.000 0.722 68 K HN 0.628 nan 8.250 nan 0.000 0.443 69 E N 0.559 120.688 120.200 -0.118 0.000 2.110 69 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 69 E C 2.082 178.595 176.600 -0.145 0.000 0.988 69 E CA 1.796 58.127 56.400 -0.116 0.000 0.804 69 E CB -0.077 29.586 29.700 -0.061 0.000 0.745 69 E HN 0.577 nan 8.360 nan 0.000 0.458 70 T N 0.009 114.487 114.554 -0.127 0.000 2.937 70 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 70 T C 2.009 176.630 174.700 -0.130 0.000 1.051 70 T CA 0.231 62.271 62.100 -0.101 0.000 1.141 70 T CB -0.103 68.726 68.868 -0.064 0.000 0.879 70 T HN 0.027 nan 8.240 nan 0.000 0.459 71 L N 0.869 121.974 121.223 -0.197 0.000 2.012 71 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 71 L C 3.071 179.743 176.870 -0.329 0.000 1.073 71 L CA 1.758 56.456 54.840 -0.236 0.000 0.748 71 L CB -0.718 41.184 42.059 -0.262 0.000 0.891 71 L HN 0.332 nan 8.230 nan 0.000 0.431 72 Q N 0.609 120.092 119.800 -0.529 0.000 2.135 72 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 72 Q C 2.048 177.976 176.000 -0.120 0.000 0.981 72 Q CA 1.773 57.353 55.803 -0.373 0.000 0.856 72 Q CB -0.042 28.502 28.738 -0.324 0.000 0.902 72 Q HN 0.175 nan 8.270 nan 0.000 0.425 73 K N -1.133 119.213 120.400 -0.091 0.000 2.057 73 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 73 K C 1.927 178.573 176.600 0.077 0.000 1.049 73 K CA 1.202 57.483 56.287 -0.010 0.000 0.931 73 K CB -0.434 32.055 32.500 -0.019 0.000 0.714 73 K HN 0.073 nan 8.250 nan 0.000 0.440 74 V N 0.039 119.995 119.914 0.071 0.000 2.427 74 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 74 V C 2.042 178.260 176.094 0.206 0.000 1.051 74 V CA 1.386 63.801 62.300 0.192 0.000 1.048 74 V CB -0.223 31.627 31.823 0.045 0.000 0.666 74 V HN 0.058 nan 8.190 nan 0.000 0.456 75 V N -0.227 119.748 119.914 0.101 0.000 2.427 75 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 75 V C 2.523 178.665 176.094 0.081 0.000 1.051 75 V CA 2.174 64.534 62.300 0.101 0.000 1.048 75 V CB -0.615 31.280 31.823 0.121 0.000 0.666 75 V HN 0.560 nan 8.190 nan 0.000 0.456 76 S N -0.653 115.092 115.700 0.075 0.000 2.348 76 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 76 S C 2.023 176.679 174.600 0.093 0.000 1.033 76 S CA 1.986 60.226 58.200 0.067 0.000 1.010 76 S CB -0.490 62.742 63.200 0.054 0.000 0.891 76 S HN 0.762 nan 8.310 nan 0.000 0.442 77 H N 0.404 119.484 119.070 0.018 0.000 2.421 77 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 77 H C 2.114 177.417 175.328 -0.043 0.000 1.087 77 H CA 1.073 57.094 56.048 -0.046 0.000 1.330 77 H CB -0.667 29.035 29.762 -0.099 0.000 1.388 77 H HN 0.361 nan 8.280 nan 0.000 0.526 78 C N -0.311 119.016 119.300 0.046 0.000 2.462 78 C HA -0.073 4.387 4.460 -0.000 0.000 0.278 78 C C 2.929 177.895 174.990 -0.040 0.000 1.253 78 C CA 0.836 59.867 59.018 0.021 0.000 1.713 78 C CB -1.130 26.694 27.740 0.141 0.000 2.049 78 C HN 0.546 nan 8.230 nan 0.000 0.477 79 L N 0.711 121.926 121.223 -0.014 0.000 2.013 79 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 79 L C 2.609 179.451 176.870 -0.047 0.000 1.073 79 L CA 1.840 56.666 54.840 -0.023 0.000 0.753 79 L CB -0.821 41.228 42.059 -0.015 0.000 0.890 79 L HN 0.475 nan 8.230 nan 0.000 0.432 80 E N -0.048 120.109 120.200 -0.072 0.000 2.118 80 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 80 E C 2.269 178.794 176.600 -0.127 0.000 0.992 80 E CA 1.116 57.465 56.400 -0.085 0.000 0.804 80 E CB -0.172 29.483 29.700 -0.075 0.000 0.741 80 E HN 0.492 nan 8.360 nan 0.000 0.458 81 L N -0.957 120.141 121.223 -0.207 0.000 2.313 81 L HA 0.045 4.385 4.340 -0.000 0.000 0.214 81 L C 1.438 178.252 176.870 -0.094 0.000 1.119 81 L CA 0.729 55.443 54.840 -0.209 0.000 0.809 81 L CB 0.181 42.044 42.059 -0.327 0.000 0.933 81 L HN 0.376 nan 8.230 nan 0.000 0.449 82 G N -0.800 107.965 108.800 -0.060 0.000 2.155 82 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.130 82 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.130 82 G C 0.332 175.236 174.900 0.008 0.000 1.027 82 G CA -0.332 44.756 45.100 -0.020 0.000 0.705 82 G HN 0.386 nan 8.290 nan 0.000 0.496 83 A N 0.298 123.128 122.820 0.017 0.000 2.603 83 A HA 0.543 4.862 4.320 -0.000 0.000 0.235 83 A C 1.895 179.527 177.584 0.080 0.000 1.035 83 A CA 1.317 53.389 52.037 0.058 0.000 0.755 83 A CB 0.216 19.255 19.000 0.065 0.000 0.954 83 A HN 1.897 nan 8.150 nan 0.000 0.511 84 A N 1.746 124.645 122.820 0.133 0.000 2.070 84 A HA 0.340 4.660 4.320 -0.000 0.000 0.220 84 A C 1.145 178.880 177.584 0.252 0.000 1.159 84 A CA 1.730 53.892 52.037 0.208 0.000 0.656 84 A CB -0.216 18.893 19.000 0.182 0.000 0.800 84 A HN 1.700 nan 8.150 nan 0.000 0.453 85 S N -2.782 113.050 115.700 0.219 0.000 2.579 85 S HA 0.547 5.017 4.470 -0.000 0.000 0.290 85 S C -1.448 173.173 174.600 0.034 0.000 1.123 85 S CA 0.108 58.343 58.200 0.059 0.000 0.894 85 S CB 1.025 64.143 63.200 -0.137 0.000 1.095 85 S HN 1.489 nan 8.310 nan 0.000 0.450 86 A N 3.489 126.212 122.820 -0.161 0.000 2.465 86 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 86 A C -1.609 175.784 177.584 -0.319 0.000 1.041 86 A CA -0.486 51.489 52.037 -0.103 0.000 0.718 86 A CB 0.966 19.963 19.000 -0.006 0.000 1.266 86 A HN 0.876 nan 8.150 nan 0.000 0.403 87 H N 0.227 119.364 119.070 0.111 0.000 2.806 87 H HA 0.604 5.160 4.556 -0.000 0.000 0.367 87 H C -1.037 174.409 175.328 0.197 0.000 1.136 87 H CA -0.352 55.766 56.048 0.118 0.000 1.178 87 H CB 1.796 31.572 29.762 0.023 0.000 1.718 87 H HN 0.805 nan 8.280 nan 0.000 0.540 88 Y N 0.426 120.847 120.300 0.202 0.000 2.549 88 Y HA 0.788 5.338 4.550 -0.000 0.000 0.339 88 Y C -1.356 174.666 175.900 0.205 0.000 1.053 88 Y CA -1.638 56.572 58.100 0.183 0.000 1.105 88 Y CB 1.158 39.688 38.460 0.116 0.000 1.258 88 Y HN 0.504 nan 8.280 nan 0.000 0.478 89 I N 2.957 123.550 120.570 0.039 0.000 2.531 89 I HA 0.553 4.723 4.170 -0.000 0.000 0.283 89 I C -0.668 175.587 176.117 0.230 0.000 1.083 89 I CA -1.095 60.221 61.300 0.027 0.000 1.071 89 I CB 1.653 39.830 38.000 0.295 0.000 1.210 89 I HN 0.951 nan 8.210 nan 0.000 0.450 90 A N 4.544 127.481 122.820 0.194 0.000 2.354 90 A HA 0.910 5.230 4.320 -0.000 0.000 0.269 90 A C 0.335 177.826 177.584 -0.156 0.000 1.109 90 A CA 0.159 52.267 52.037 0.119 0.000 0.800 90 A CB 0.690 19.789 19.000 0.165 0.000 1.045 90 A HN 0.911 nan 8.150 nan 0.000 0.489 91 G N -0.792 107.722 108.800 -0.477 0.000 2.441 91 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 91 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 91 G C -0.989 173.358 174.900 -0.921 0.000 1.393 91 G CA 0.273 44.560 45.100 -1.354 0.000 0.796 91 G HN 1.122 nan 8.290 nan 0.000 0.494 92 T N 0.397 114.411 114.554 -0.899 0.000 2.841 92 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 92 T C 1.090 175.719 174.700 -0.118 0.000 0.991 92 T CA -0.619 61.274 62.100 -0.346 0.000 0.966 92 T CB 0.966 69.712 68.868 -0.204 0.000 0.962 92 T HN 0.340 nan 8.240 nan 0.000 0.438 93 M N 3.194 122.759 119.600 -0.059 0.000 2.722 93 M HA 0.100 4.579 4.480 -0.000 0.000 0.238 93 M C 1.308 177.650 176.300 0.070 0.000 1.098 93 M CA 0.757 56.071 55.300 0.024 0.000 1.062 93 M CB -0.901 31.609 32.600 -0.150 0.000 1.573 93 M HN 0.730 nan 8.290 nan 0.000 0.531 94 E N 0.061 120.286 120.200 0.042 0.000 2.216 94 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 94 E C 0.482 177.115 176.600 0.055 0.000 0.988 94 E CA 0.248 56.676 56.400 0.046 0.000 0.834 94 E CB 0.105 29.824 29.700 0.031 0.000 0.772 94 E HN 0.291 nan 8.360 nan 0.000 0.479 95 D N 0.780 121.220 120.400 0.067 0.000 2.383 95 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 95 D C 0.946 177.326 176.300 0.132 0.000 1.263 95 D CA 0.001 54.060 54.000 0.098 0.000 0.936 95 D CB 0.544 41.413 40.800 0.116 0.000 1.053 95 D HN -0.085 nan 8.370 nan 0.000 0.507 96 M N 2.129 121.778 119.600 0.082 0.000 2.202 96 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 96 M C 1.763 178.099 176.300 0.061 0.000 1.063 96 M CA 1.171 56.508 55.300 0.061 0.000 1.097 96 M CB -1.415 31.203 32.600 0.030 0.000 1.382 96 M HN 0.310 nan 8.290 nan 0.000 0.413 97 T N -0.032 114.567 114.554 0.075 0.000 2.777 97 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 97 T C 1.658 176.412 174.700 0.090 0.000 1.040 97 T CA 1.091 63.231 62.100 0.066 0.000 1.141 97 T CB -0.762 68.144 68.868 0.064 0.000 0.868 97 T HN 0.344 nan 8.240 nan 0.000 0.444 98 F N 2.784 122.746 119.950 0.019 0.000 2.091 98 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 98 F C 2.560 178.400 175.800 0.067 0.000 1.103 98 F CA 1.284 59.302 58.000 0.029 0.000 1.228 98 F CB -0.681 38.316 39.000 -0.004 0.000 0.984 98 F HN 0.182 nan 8.300 nan 0.000 0.477 99 A N 0.072 122.819 122.820 -0.121 0.000 1.896 99 A HA -0.379 3.940 4.320 -0.000 0.000 0.220 99 A C 2.244 179.762 177.584 -0.110 0.000 1.206 99 A CA 2.409 54.366 52.037 -0.133 0.000 0.647 99 A CB -1.317 17.688 19.000 0.009 0.000 0.828 99 A HN 0.676 nan 8.150 nan 0.000 0.455 100 E N -1.410 118.747 120.200 -0.072 0.000 2.072 100 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 100 E C 2.132 178.674 176.600 -0.098 0.000 0.982 100 E CA 0.960 57.325 56.400 -0.058 0.000 0.803 100 E CB -0.134 29.549 29.700 -0.029 0.000 0.755 100 E HN 0.583 nan 8.360 nan 0.000 0.453 101 Q N 0.247 119.978 119.800 -0.114 0.000 2.020 101 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 101 Q C 2.062 177.951 176.000 -0.186 0.000 0.982 101 Q CA 1.344 57.076 55.803 -0.118 0.000 0.838 101 Q CB -0.899 27.805 28.738 -0.057 0.000 0.899 101 Q HN 0.384 nan 8.270 nan 0.000 0.423 102 F N 1.299 120.958 119.950 -0.486 0.000 2.115 102 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 102 F C 2.040 177.682 175.800 -0.264 0.000 1.092 102 F CA 1.300 59.008 58.000 -0.486 0.000 1.245 102 F CB -0.309 38.160 39.000 -0.884 0.000 0.995 102 F HN -0.126 nan 8.300 nan 0.000 0.481 103 V N 0.495 120.111 119.914 -0.498 0.000 2.358 103 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 103 V C 2.794 178.665 176.094 -0.372 0.000 1.047 103 V CA 1.661 63.672 62.300 -0.481 0.000 1.035 103 V CB -1.449 30.270 31.823 -0.174 0.000 0.658 103 V HN 0.532 nan 8.190 nan 0.000 0.452 104 A N -0.908 121.760 122.820 -0.254 0.000 1.908 104 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 104 A C 2.176 179.627 177.584 -0.222 0.000 1.181 104 A CA 2.205 54.127 52.037 -0.191 0.000 0.627 104 A CB -0.496 18.426 19.000 -0.130 0.000 0.818 104 A HN 0.616 nan 8.150 nan 0.000 0.445 105 Q N -0.972 118.667 119.800 -0.267 0.000 2.046 105 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 105 Q C 2.499 178.322 176.000 -0.294 0.000 0.975 105 Q CA 1.219 56.878 55.803 -0.239 0.000 0.836 105 Q CB -0.376 28.248 28.738 -0.190 0.000 0.896 105 Q HN 0.681 nan 8.270 nan 0.000 0.428 106 A N 0.875 123.428 122.820 -0.445 0.000 1.892 106 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 106 A C 2.269 179.693 177.584 -0.267 0.000 1.188 106 A CA 1.869 53.657 52.037 -0.414 0.000 0.631 106 A CB -1.385 17.206 19.000 -0.681 0.000 0.822 106 A HN 0.518 nan 8.150 nan 0.000 0.447 107 G N -0.651 108.001 108.800 -0.246 0.000 2.432 107 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 107 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 107 G C 1.618 176.434 174.900 -0.140 0.000 1.135 107 G CA 1.122 46.127 45.100 -0.160 0.000 0.767 107 G HN 0.424 nan 8.290 nan 0.000 0.550 108 K N 0.347 120.651 120.400 -0.161 0.000 2.031 108 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 108 K C 2.483 178.981 176.600 -0.170 0.000 1.049 108 K CA 0.461 56.662 56.287 -0.143 0.000 0.939 108 K CB -0.790 31.628 32.500 -0.137 0.000 0.717 108 K HN 0.345 nan 8.250 nan 0.000 0.438 109 L N 0.405 121.487 121.223 -0.235 0.000 2.349 109 L HA -0.067 4.273 4.340 -0.000 0.000 0.220 109 L C 2.224 178.947 176.870 -0.244 0.000 1.130 109 L CA 0.974 55.617 54.840 -0.327 0.000 0.791 109 L CB -0.245 41.470 42.059 -0.574 0.000 0.918 109 L HN 0.151 nan 8.230 nan 0.000 0.444 110 M N -1.696 117.804 119.600 -0.166 0.000 2.304 110 M HA 0.272 4.752 4.480 -0.000 0.000 0.281 110 M C 1.065 177.336 176.300 -0.049 0.000 1.014 110 M CA 0.514 55.747 55.300 -0.111 0.000 1.054 110 M CB 0.919 33.500 32.600 -0.031 0.000 1.551 110 M HN 0.236 nan 8.290 nan 0.000 0.548 111 G N 2.251 111.013 108.800 -0.065 0.000 2.298 111 G HA2 0.026 3.986 3.960 -0.000 0.000 0.287 111 G HA3 0.026 3.986 3.960 -0.000 0.000 0.287 111 G C 0.313 175.200 174.900 -0.021 0.000 1.075 111 G CA 0.262 45.339 45.100 -0.039 0.000 0.960 111 G HN 0.898 nan 8.290 nan 0.000 0.502 112 G N -1.821 106.958 108.800 -0.034 0.000 2.408 112 G HA2 0.496 4.456 3.960 -0.000 0.000 0.682 112 G HA3 0.496 4.456 3.960 -0.000 0.000 0.682 112 G C -1.060 173.829 174.900 -0.018 0.000 1.303 112 G CA -0.153 44.932 45.100 -0.024 0.000 0.966 112 G HN 1.923 nan 8.290 nan 0.000 0.560 113 L N -0.540 120.674 121.223 -0.015 0.000 2.513 113 L HA 0.796 5.136 4.340 -0.000 0.000 0.261 113 L C -0.265 176.604 176.870 -0.002 0.000 0.945 113 L CA -0.405 54.429 54.840 -0.010 0.000 0.848 113 L CB 2.058 44.097 42.059 -0.034 0.000 1.334 113 L HN 0.647 nan 8.230 nan 0.000 0.407 114 D N 3.321 123.726 120.400 0.009 0.000 2.514 114 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 114 D C -0.132 176.174 176.300 0.011 0.000 1.036 114 D CA 0.587 54.592 54.000 0.008 0.000 0.911 114 D CB 0.962 41.769 40.800 0.011 0.000 1.145 114 D HN 0.438 nan 8.370 nan 0.000 0.495 115 M N 1.446 121.056 119.600 0.015 0.000 2.326 115 M HA 0.363 4.843 4.480 -0.000 0.000 0.292 115 M C -2.121 174.187 176.300 0.013 0.000 1.081 115 M CA -0.834 54.474 55.300 0.014 0.000 0.919 115 M CB 2.822 35.432 32.600 0.016 0.000 1.634 115 M HN -0.139 nan 8.290 nan 0.000 0.451 116 L N 6.772 127.999 121.223 0.005 0.000 2.316 116 L HA 0.611 4.951 4.340 -0.000 0.000 0.280 116 L C -1.699 175.150 176.870 -0.035 0.000 1.006 116 L CA -0.112 54.729 54.840 0.001 0.000 0.836 116 L CB 1.168 43.234 42.059 0.013 0.000 1.221 116 L HN 0.663 nan 8.230 nan 0.000 0.418 117 I N 6.879 127.428 120.570 -0.034 0.000 2.337 117 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 117 I C -0.730 175.313 176.117 -0.123 0.000 1.041 117 I CA -0.463 60.795 61.300 -0.070 0.000 1.199 117 I CB 1.069 39.049 38.000 -0.033 0.000 1.370 117 I HN 0.502 nan 8.210 nan 0.000 0.470 118 L N 6.429 127.497 121.223 -0.258 0.000 2.268 118 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 118 L C 0.683 177.333 176.870 -0.366 0.000 1.064 118 L CA 0.075 54.580 54.840 -0.560 0.000 0.824 118 L CB 0.489 41.847 42.059 -1.167 0.000 1.202 118 L HN 0.599 nan 8.230 nan 0.000 0.433 119 N N 0.825 119.416 118.700 -0.183 0.000 2.218 119 N HA -0.046 4.694 4.740 -0.000 0.000 0.224 119 N C 0.546 176.100 175.510 0.074 0.000 1.248 119 N CA -0.351 52.695 53.050 -0.006 0.000 0.875 119 N CB 0.469 38.958 38.487 0.003 0.000 1.165 119 N HN 0.622 nan 8.380 nan 0.000 0.485 120 H N 1.202 120.322 119.070 0.083 0.000 2.871 120 H HA 0.270 4.826 4.556 -0.000 0.000 0.355 120 H C 0.194 175.658 175.328 0.227 0.000 1.092 120 H CA 0.301 56.422 56.048 0.122 0.000 1.420 120 H CB 0.599 30.405 29.762 0.074 0.000 1.400 120 H HN 0.310 nan 8.280 nan 0.000 0.604 121 I N -0.917 119.802 120.570 0.249 0.000 2.894 121 I HA 0.342 4.512 4.170 -0.000 0.000 0.302 121 I C -0.373 175.866 176.117 0.202 0.000 1.188 121 I CA -1.136 60.282 61.300 0.197 0.000 1.014 121 I CB 2.536 40.652 38.000 0.194 0.000 1.242 121 I HN 0.549 nan 8.210 nan 0.000 0.430 122 T N 2.315 116.980 114.554 0.184 0.000 2.897 122 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 122 T C 0.136 174.932 174.700 0.160 0.000 1.004 122 T CA -0.308 61.887 62.100 0.157 0.000 1.106 122 T CB -0.132 68.823 68.868 0.145 0.000 0.949 122 T HN 0.780 nan 8.240 nan 0.000 0.520 123 N N 3.274 122.044 118.700 0.117 0.000 2.236 123 N HA 0.078 4.818 4.740 -0.000 0.000 0.274 123 N C 0.287 175.873 175.510 0.127 0.000 1.339 123 N CA 0.018 53.121 53.050 0.089 0.000 0.845 123 N CB 0.289 38.802 38.487 0.044 0.000 1.091 123 N HN 0.728 nan 8.380 nan 0.000 0.489 124 T N -0.958 113.661 114.554 0.109 0.000 2.888 124 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 124 T C -0.227 174.474 174.700 0.001 0.000 1.063 124 T CA -0.882 61.289 62.100 0.118 0.000 1.010 124 T CB 1.787 70.783 68.868 0.212 0.000 1.214 124 T HN 0.451 nan 8.240 nan 0.000 0.533 125 S N 0.082 115.782 115.700 -0.000 0.000 2.651 125 S HA 0.642 5.112 4.470 -0.000 0.000 0.279 125 S C -0.852 173.746 174.600 -0.004 0.000 1.148 125 S CA -1.215 56.969 58.200 -0.027 0.000 0.837 125 S CB 0.888 64.068 63.200 -0.033 0.000 1.138 125 S HN 0.813 nan 8.310 nan 0.000 0.478 126 L N 2.051 123.264 121.223 -0.018 0.000 2.410 126 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 126 L C -0.208 176.681 176.870 0.031 0.000 1.144 126 L CA 0.430 55.273 54.840 0.006 0.000 0.863 126 L CB -0.547 41.508 42.059 -0.007 0.000 1.140 126 L HN 0.856 nan 8.230 nan 0.000 0.463 127 N N 2.021 120.757 118.700 0.059 0.000 3.171 127 N HA 0.343 5.083 4.740 -0.000 0.000 0.239 127 N C -1.185 174.373 175.510 0.079 0.000 1.275 127 N CA -0.886 52.208 53.050 0.072 0.000 0.920 127 N CB 1.499 40.038 38.487 0.086 0.000 1.554 127 N HN 0.336 nan 8.380 nan 0.000 0.504 128 L N 1.227 122.481 121.223 0.052 0.000 2.461 128 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 128 L C -0.105 176.729 176.870 -0.060 0.000 1.197 128 L CA 0.057 54.876 54.840 -0.036 0.000 0.836 128 L CB 0.097 42.060 42.059 -0.160 0.000 1.105 128 L HN 0.492 nan 8.230 nan 0.000 0.477 129 F N 2.720 122.566 119.950 -0.173 0.000 2.472 129 F HA 0.155 4.682 4.527 -0.000 0.000 0.364 129 F C 1.155 176.772 175.800 -0.304 0.000 1.090 129 F CA 0.193 58.117 58.000 -0.126 0.000 1.188 129 F CB 0.141 39.102 39.000 -0.065 0.000 1.105 129 F HN 0.424 nan 8.300 nan 0.000 0.536 130 H N 3.140 121.809 119.070 -0.668 0.000 2.338 130 H HA 0.134 4.690 4.556 -0.000 0.000 0.291 130 H C 0.036 174.904 175.328 -0.767 0.000 0.989 130 H CA 0.723 56.453 56.048 -0.529 0.000 1.281 130 H CB 0.651 30.262 29.762 -0.252 0.000 1.484 130 H HN 0.610 nan 8.280 nan 0.000 0.576 131 D N -0.066 119.990 120.400 -0.574 0.000 3.120 131 D HA -0.009 4.631 4.640 -0.000 0.000 0.331 131 D C -0.696 175.490 176.300 -0.191 0.000 1.595 131 D CA -0.227 53.529 54.000 -0.406 0.000 0.771 131 D CB -0.811 39.915 40.800 -0.124 0.000 1.274 131 D HN -0.075 nan 8.370 nan 0.000 0.503 132 D N 1.007 121.276 120.400 -0.218 0.000 2.713 132 D HA 0.242 4.882 4.640 -0.000 0.000 0.229 132 D C 1.346 177.825 176.300 0.297 0.000 1.136 132 D CA -0.238 53.829 54.000 0.112 0.000 1.010 132 D CB -0.064 40.838 40.800 0.171 0.000 1.084 132 D HN 0.307 nan 8.370 nan 0.000 0.495 133 I N 0.523 121.243 120.570 0.251 0.000 2.361 133 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 133 I C 2.272 178.521 176.117 0.219 0.000 1.133 133 I CA 0.781 62.225 61.300 0.241 0.000 1.413 133 I CB -0.101 38.007 38.000 0.180 0.000 1.073 133 I HN 0.504 nan 8.210 nan 0.000 0.424 134 H N -0.401 118.747 119.070 0.131 0.000 2.353 134 H HA -0.265 4.291 4.556 -0.000 0.000 0.300 134 H C 2.298 177.727 175.328 0.168 0.000 1.090 134 H CA 2.128 58.248 56.048 0.120 0.000 1.327 134 H CB 0.102 29.926 29.762 0.103 0.000 1.383 134 H HN 0.375 nan 8.280 nan 0.000 0.508 135 H N 0.457 119.620 119.070 0.154 0.000 2.326 135 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 135 H C 2.422 177.790 175.328 0.066 0.000 1.081 135 H CA 1.662 57.765 56.048 0.092 0.000 1.334 135 H CB -0.419 29.428 29.762 0.142 0.000 1.385 135 H HN 0.099 nan 8.280 nan 0.000 0.504 136 V N 1.134 121.027 119.914 -0.036 0.000 2.324 136 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 136 V C 2.753 178.786 176.094 -0.102 0.000 1.060 136 V CA 2.411 64.642 62.300 -0.114 0.000 1.042 136 V CB -0.618 31.187 31.823 -0.030 0.000 0.650 136 V HN 0.436 nan 8.190 nan 0.000 0.450 137 R N 0.276 120.743 120.500 -0.054 0.000 2.062 137 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 137 R C 2.392 178.644 176.300 -0.081 0.000 1.128 137 R CA 1.935 58.003 56.100 -0.052 0.000 0.960 137 R CB -0.235 30.049 30.300 -0.028 0.000 0.855 137 R HN 0.461 nan 8.270 nan 0.000 0.432 138 K N 0.086 120.399 120.400 -0.145 0.000 2.057 138 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 138 K C 1.945 178.520 176.600 -0.042 0.000 1.049 138 K CA 1.867 58.080 56.287 -0.123 0.000 0.931 138 K CB -0.001 32.389 32.500 -0.183 0.000 0.714 138 K HN 0.088 nan 8.250 nan 0.000 0.440 139 S N 0.475 116.129 115.700 -0.076 0.000 2.383 139 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 139 S C 1.780 176.357 174.600 -0.039 0.000 1.030 139 S CA 1.370 59.529 58.200 -0.069 0.000 1.002 139 S CB -0.156 62.933 63.200 -0.184 0.000 0.829 139 S HN 0.300 nan 8.310 nan 0.000 0.467 140 M N 0.715 120.297 119.600 -0.029 0.000 2.200 140 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 140 M C 2.204 178.562 176.300 0.096 0.000 1.066 140 M CA 1.187 56.518 55.300 0.051 0.000 1.127 140 M CB -1.221 31.405 32.600 0.042 0.000 1.379 140 M HN 0.197 nan 8.290 nan 0.000 0.420 141 E N 0.320 120.542 120.200 0.037 0.000 2.051 141 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 141 E C 2.035 178.661 176.600 0.045 0.000 0.991 141 E CA 1.383 57.798 56.400 0.024 0.000 0.799 141 E CB 0.044 29.750 29.700 0.010 0.000 0.748 141 E HN 0.254 nan 8.360 nan 0.000 0.449 142 V N 0.792 120.747 119.914 0.067 0.000 2.426 142 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 142 V C 1.491 177.659 176.094 0.124 0.000 1.036 142 V CA 1.533 63.923 62.300 0.150 0.000 1.044 142 V CB -0.506 31.413 31.823 0.161 0.000 0.688 142 V HN 0.205 nan 8.190 nan 0.000 0.462 143 N N -0.650 118.046 118.700 -0.006 0.000 2.459 143 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 143 N C 1.117 176.350 175.510 -0.462 0.000 1.046 143 N CA 1.084 54.007 53.050 -0.212 0.000 0.904 143 N CB 0.077 38.466 38.487 -0.163 0.000 0.964 143 N HN 0.618 nan 8.380 nan 0.000 0.444 144 F N -0.720 119.012 119.950 -0.364 0.000 1.964 144 F HA 0.271 4.798 4.527 -0.000 0.000 0.248 144 F C 1.558 177.258 175.800 -0.168 0.000 1.051 144 F CA -0.245 57.545 58.000 -0.350 0.000 1.221 144 F CB -0.582 38.274 39.000 -0.240 0.000 1.497 144 F HN -0.231 nan 8.300 nan 0.000 0.653 145 L N 1.466 122.320 121.223 -0.615 0.000 2.013 145 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 145 L C 2.604 179.292 176.870 -0.304 0.000 1.073 145 L CA 2.768 57.240 54.840 -0.613 0.000 0.753 145 L CB -1.395 40.531 42.059 -0.221 0.000 0.890 145 L HN 0.585 nan 8.230 nan 0.000 0.432 146 S N -1.862 113.817 115.700 -0.034 0.000 2.419 146 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 146 S C 2.015 176.759 174.600 0.240 0.000 1.016 146 S CA 0.818 59.103 58.200 0.141 0.000 0.974 146 S CB -0.816 62.566 63.200 0.302 0.000 0.786 146 S HN 0.554 nan 8.310 nan 0.000 0.492 147 Y N 1.532 121.802 120.300 -0.049 0.000 2.200 147 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 147 Y C 2.771 178.715 175.900 0.074 0.000 1.137 147 Y CA 0.906 59.028 58.100 0.037 0.000 1.163 147 Y CB -0.269 38.227 38.460 0.061 0.000 0.988 147 Y HN 0.170 nan 8.280 nan 0.000 0.518 148 V N -1.107 118.786 119.914 -0.035 0.000 2.407 148 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 148 V C 2.070 178.124 176.094 -0.066 0.000 1.055 148 V CA 1.427 63.580 62.300 -0.246 0.000 1.049 148 V CB -0.893 30.448 31.823 -0.802 0.000 0.662 148 V HN 0.230 nan 8.190 nan 0.000 0.455 149 V N -0.506 119.374 119.914 -0.058 0.000 2.307 149 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 149 V C 2.437 178.556 176.094 0.042 0.000 1.045 149 V CA 1.421 63.715 62.300 -0.010 0.000 1.024 149 V CB -0.581 31.236 31.823 -0.010 0.000 0.651 149 V HN 0.355 nan 8.190 nan 0.000 0.449 150 L N 0.138 121.406 121.223 0.075 0.000 2.043 150 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 150 L C 2.557 179.485 176.870 0.097 0.000 1.075 150 L CA 2.376 57.269 54.840 0.088 0.000 0.752 150 L CB -1.871 40.246 42.059 0.096 0.000 0.891 150 L HN 0.386 nan 8.230 nan 0.000 0.432 151 T N -0.907 113.739 114.554 0.153 0.000 2.668 151 T HA -0.130 4.220 4.350 -0.000 0.000 0.262 151 T C 2.109 176.902 174.700 0.156 0.000 1.045 151 T CA 1.415 63.642 62.100 0.212 0.000 1.152 151 T CB -0.325 68.780 68.868 0.395 0.000 0.864 151 T HN 0.075 nan 8.240 nan 0.000 0.419 152 V N 1.902 121.896 119.914 0.132 0.000 2.313 152 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 152 V C 2.828 178.955 176.094 0.055 0.000 1.070 152 V CA 2.050 64.407 62.300 0.094 0.000 1.057 152 V CB -1.204 30.659 31.823 0.066 0.000 0.653 152 V HN 0.574 nan 8.190 nan 0.000 0.450 153 A N -0.473 122.369 122.820 0.037 0.000 1.898 153 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 153 A C 2.321 179.900 177.584 -0.009 0.000 1.181 153 A CA 1.793 53.831 52.037 0.003 0.000 0.620 153 A CB -0.661 18.331 19.000 -0.014 0.000 0.819 153 A HN 0.617 nan 8.150 nan 0.000 0.442 154 A N -1.041 121.784 122.820 0.009 0.000 2.119 154 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 154 A C 1.986 179.574 177.584 0.006 0.000 1.153 154 A CA 1.237 53.273 52.037 -0.002 0.000 0.692 154 A CB -0.430 18.581 19.000 0.019 0.000 0.799 154 A HN 0.510 nan 8.150 nan 0.000 0.458 155 L N 0.253 121.491 121.223 0.025 0.000 2.027 155 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 155 L C -0.772 176.081 176.870 -0.028 0.000 1.074 155 L CA 1.887 56.732 54.840 0.009 0.000 0.745 155 L CB -0.941 41.139 42.059 0.035 0.000 0.898 155 L HN 0.119 nan 8.230 nan 0.000 0.433 156 P HA -0.235 nan 4.420 nan 0.000 0.215 156 P C 1.933 179.209 177.300 -0.039 0.000 1.163 156 P CA 2.054 65.133 63.100 -0.034 0.000 0.894 156 P CB -0.107 31.576 31.700 -0.029 0.000 0.791 157 M N -2.053 117.525 119.600 -0.038 0.000 2.229 157 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 157 M C 2.053 178.333 176.300 -0.034 0.000 1.063 157 M CA 1.578 56.855 55.300 -0.038 0.000 1.114 157 M CB -0.806 31.767 32.600 -0.044 0.000 1.387 157 M HN -0.058 nan 8.290 nan 0.000 0.420 158 L N -0.221 120.983 121.223 -0.031 0.000 2.109 158 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 158 L C 2.466 179.304 176.870 -0.054 0.000 1.086 158 L CA 1.122 55.943 54.840 -0.031 0.000 0.760 158 L CB -0.545 41.506 42.059 -0.015 0.000 0.910 158 L HN 0.237 nan 8.230 nan 0.000 0.437 159 K N -0.183 120.172 120.400 -0.075 0.000 2.057 159 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 159 K C 2.176 178.739 176.600 -0.062 0.000 1.049 159 K CA 1.394 57.626 56.287 -0.092 0.000 0.931 159 K CB -0.117 32.320 32.500 -0.105 0.000 0.714 159 K HN 0.273 nan 8.250 nan 0.000 0.440 160 Q N 0.456 120.227 119.800 -0.048 0.000 2.045 160 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 160 Q C 1.978 177.960 176.000 -0.030 0.000 0.991 160 Q CA 2.541 58.322 55.803 -0.036 0.000 0.851 160 Q CB -0.070 28.649 28.738 -0.031 0.000 0.911 160 Q HN 0.343 nan 8.270 nan 0.000 0.418 161 S N -0.149 115.534 115.700 -0.027 0.000 2.607 161 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 161 S C 0.187 174.774 174.600 -0.021 0.000 0.969 161 S CA 0.262 58.450 58.200 -0.020 0.000 0.927 161 S CB -0.053 63.139 63.200 -0.014 0.000 0.772 161 S HN 0.353 nan 8.310 nan 0.000 0.533 162 N N 1.892 120.573 118.700 -0.030 0.000 2.707 162 N HA -0.113 4.627 4.740 -0.000 0.000 0.253 162 N C 0.415 175.915 175.510 -0.018 0.000 0.998 162 N CA 0.924 53.956 53.050 -0.030 0.000 0.751 162 N CB -1.609 36.864 38.487 -0.023 0.000 0.920 162 N HN 0.702 nan 8.380 nan 0.000 0.539 163 G N -1.294 107.496 108.800 -0.017 0.000 2.624 163 G HA2 0.604 4.564 3.960 -0.000 0.000 0.217 163 G HA3 0.604 4.564 3.960 -0.000 0.000 0.217 163 G C -0.372 174.534 174.900 0.010 0.000 1.506 163 G CA -0.057 45.041 45.100 -0.002 0.000 1.072 163 G HN 0.248 nan 8.290 nan 0.000 0.568 164 S N -0.893 114.817 115.700 0.018 0.000 2.548 164 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 164 S C -0.715 173.903 174.600 0.030 0.000 1.129 164 S CA -0.373 57.844 58.200 0.028 0.000 0.931 164 S CB 1.624 64.835 63.200 0.017 0.000 1.068 164 S HN 0.447 nan 8.310 nan 0.000 0.480 165 I N 2.583 123.184 120.570 0.051 0.000 2.331 165 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 165 I C -0.775 175.313 176.117 -0.048 0.000 0.998 165 I CA -0.796 60.515 61.300 0.019 0.000 1.267 165 I CB 1.321 39.375 38.000 0.091 0.000 1.386 165 I HN 0.240 nan 8.210 nan 0.000 0.476 166 V N 7.478 127.338 119.914 -0.089 0.000 2.384 166 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 166 V C -0.078 175.915 176.094 -0.169 0.000 1.020 166 V CA -0.617 61.616 62.300 -0.112 0.000 0.850 166 V CB 1.965 33.739 31.823 -0.081 0.000 0.987 166 V HN 0.417 nan 8.190 nan 0.000 0.436 167 V N 5.924 125.727 119.914 -0.185 0.000 2.326 167 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 167 V C -0.078 175.973 176.094 -0.072 0.000 1.015 167 V CA -0.616 61.577 62.300 -0.179 0.000 0.823 167 V CB 1.850 33.465 31.823 -0.347 0.000 1.009 167 V HN 0.617 nan 8.190 nan 0.000 0.436 168 V N 4.451 124.363 119.914 -0.003 0.000 2.408 168 V HA 0.483 4.603 4.120 -0.000 0.000 0.267 168 V C 0.531 176.638 176.094 0.020 0.000 1.047 168 V CA 0.500 62.803 62.300 0.004 0.000 0.937 168 V CB 1.128 32.963 31.823 0.020 0.000 0.999 168 V HN 0.913 nan 8.190 nan 0.000 0.472 169 S N 3.693 119.387 115.700 -0.010 0.000 2.998 169 S HA 0.856 5.326 4.470 -0.000 0.000 0.307 169 S C -0.289 174.321 174.600 0.015 0.000 1.063 169 S CA -0.356 57.827 58.200 -0.028 0.000 0.895 169 S CB 2.088 65.254 63.200 -0.055 0.000 1.362 169 S HN 0.736 nan 8.310 nan 0.000 0.657 170 S N -0.248 115.461 115.700 0.016 0.000 2.638 170 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 170 S C 0.838 175.478 174.600 0.067 0.000 1.157 170 S CA -0.768 57.474 58.200 0.070 0.000 0.826 170 S CB 0.921 64.206 63.200 0.141 0.000 1.139 170 S HN 0.609 nan 8.310 nan 0.000 0.474 171 L N 1.214 122.482 121.223 0.075 0.000 2.013 171 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 171 L C 2.669 179.623 176.870 0.140 0.000 1.073 171 L CA 1.944 56.847 54.840 0.105 0.000 0.753 171 L CB -0.684 41.431 42.059 0.092 0.000 0.890 171 L HN 0.935 nan 8.230 nan 0.000 0.432 172 A N -0.066 122.782 122.820 0.046 0.000 2.186 172 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 172 A C 2.179 179.982 177.584 0.365 0.000 1.159 172 A CA 1.623 53.780 52.037 0.200 0.000 0.680 172 A CB -0.931 18.162 19.000 0.155 0.000 0.787 172 A HN 0.521 nan 8.150 nan 0.000 0.467 173 G N -1.697 107.204 108.800 0.168 0.000 2.838 173 G HA2 0.087 4.047 3.960 -0.000 0.000 0.210 173 G HA3 0.087 4.047 3.960 -0.000 0.000 0.210 173 G C 1.382 175.987 174.900 -0.493 0.000 1.153 173 G CA 0.242 45.341 45.100 -0.002 0.000 0.778 173 G HN 0.366 nan 8.290 nan 0.000 0.539 174 K N -0.073 120.198 120.400 -0.215 0.000 2.367 174 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 174 K C 0.484 177.060 176.600 -0.039 0.000 1.060 174 K CA 0.328 56.439 56.287 -0.293 0.000 1.022 174 K CB 1.268 33.728 32.500 -0.067 0.000 0.894 174 K HN 0.365 nan 8.250 nan 0.000 0.540 175 V N -3.152 116.928 119.914 0.276 0.000 3.206 175 V HA 0.805 4.925 4.120 -0.000 0.000 0.305 175 V C -0.996 175.406 176.094 0.513 0.000 1.257 175 V CA -1.510 61.027 62.300 0.396 0.000 1.057 175 V CB 1.564 33.518 31.823 0.219 0.000 1.075 175 V HN -0.025 nan 8.190 nan 0.000 0.443 176 A N 0.849 123.845 122.820 0.293 0.000 2.316 176 A HA 0.881 5.201 4.320 -0.000 0.000 0.284 176 A C -1.206 176.444 177.584 0.110 0.000 1.115 176 A CA -0.375 51.761 52.037 0.165 0.000 0.812 176 A CB 0.511 19.512 19.000 0.001 0.000 1.064 176 A HN 1.183 nan 8.150 nan 0.000 0.489 177 Y N 1.183 121.501 120.300 0.030 0.000 2.399 177 Y HA 0.408 4.958 4.550 -0.000 0.000 0.327 177 Y C -2.167 173.743 175.900 0.017 0.000 1.111 177 Y CA -1.269 56.854 58.100 0.037 0.000 1.047 177 Y CB 2.314 40.817 38.460 0.072 0.000 1.259 177 Y HN 0.606 nan 8.280 nan 0.000 0.434 178 P HA 0.296 nan 4.420 nan 0.000 0.274 178 P C -0.157 177.213 177.300 0.117 0.000 1.237 178 P CA -0.046 63.106 63.100 0.086 0.000 0.793 178 P CB 1.131 32.854 31.700 0.038 0.000 0.977 179 M N -1.553 118.099 119.600 0.087 0.000 3.007 179 M HA -0.189 4.291 4.480 -0.000 0.000 0.210 179 M C 0.427 176.785 176.300 0.096 0.000 0.585 179 M CA 1.292 56.643 55.300 0.085 0.000 0.804 179 M CB -2.175 30.466 32.600 0.069 0.000 2.870 179 M HN 0.230 nan 8.290 nan 0.000 0.297 180 V N -3.505 116.476 119.914 0.111 0.000 2.925 180 V HA 0.784 4.904 4.120 -0.000 0.000 0.361 180 V C 1.415 177.590 176.094 0.134 0.000 1.361 180 V CA 0.197 62.574 62.300 0.128 0.000 1.184 180 V CB 0.076 31.960 31.823 0.102 0.000 1.245 180 V HN 0.371 nan 8.190 nan 0.000 0.575 181 A N 1.654 124.515 122.820 0.068 0.000 1.873 181 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 181 A C 2.476 180.006 177.584 -0.090 0.000 1.193 181 A CA 2.890 54.898 52.037 -0.048 0.000 0.629 181 A CB -0.896 18.024 19.000 -0.132 0.000 0.826 181 A HN 1.269 nan 8.150 nan 0.000 0.447 182 A N -1.570 121.211 122.820 -0.065 0.000 1.865 182 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 182 A C 2.171 179.707 177.584 -0.079 0.000 1.191 182 A CA 1.886 53.835 52.037 -0.147 0.000 0.623 182 A CB -1.004 17.796 19.000 -0.333 0.000 0.826 182 A HN 0.789 nan 8.150 nan 0.000 0.444 183 Y N 1.975 122.210 120.300 -0.108 0.000 2.030 183 Y HA -0.308 4.242 4.550 -0.000 0.000 0.274 183 Y C 3.020 178.897 175.900 -0.038 0.000 1.153 183 Y CA 2.773 60.839 58.100 -0.057 0.000 1.115 183 Y CB -0.552 37.905 38.460 -0.005 0.000 0.969 183 Y HN 0.439 nan 8.280 nan 0.000 0.488 184 S N 0.553 116.297 115.700 0.072 0.000 2.383 184 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 184 S C 2.231 176.792 174.600 -0.065 0.000 1.030 184 S CA 1.059 59.266 58.200 0.012 0.000 1.002 184 S CB -1.304 61.961 63.200 0.108 0.000 0.829 184 S HN 0.612 nan 8.310 nan 0.000 0.467 185 A N 2.704 125.425 122.820 -0.164 0.000 1.884 185 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 185 A C 2.632 180.113 177.584 -0.173 0.000 1.197 185 A CA 2.867 54.783 52.037 -0.202 0.000 0.637 185 A CB -1.611 17.260 19.000 -0.214 0.000 0.827 185 A HN 0.945 nan 8.150 nan 0.000 0.450 186 S N -0.803 114.777 115.700 -0.200 0.000 2.402 186 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 186 S C 1.868 176.329 174.600 -0.231 0.000 1.021 186 S CA 1.383 59.447 58.200 -0.227 0.000 0.974 186 S CB -0.218 62.865 63.200 -0.195 0.000 0.800 186 S HN 0.457 nan 8.310 nan 0.000 0.484 187 K N 0.904 121.163 120.400 -0.236 0.000 2.025 187 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 187 K C 1.698 178.285 176.600 -0.022 0.000 1.049 187 K CA 0.940 57.125 56.287 -0.169 0.000 0.933 187 K CB -1.019 31.348 32.500 -0.222 0.000 0.714 187 K HN 0.452 nan 8.250 nan 0.000 0.438 188 F N 1.679 121.525 119.950 -0.174 0.000 2.154 188 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 188 F C 2.448 178.150 175.800 -0.164 0.000 1.087 188 F CA 1.203 59.127 58.000 -0.127 0.000 1.274 188 F CB -0.899 38.033 39.000 -0.114 0.000 1.009 188 F HN 0.046 nan 8.300 nan 0.000 0.485 189 A N 0.145 122.895 122.820 -0.115 0.000 1.908 189 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 189 A C 2.305 179.766 177.584 -0.205 0.000 1.181 189 A CA 1.624 53.415 52.037 -0.410 0.000 0.627 189 A CB -1.124 17.250 19.000 -1.043 0.000 0.818 189 A HN 0.381 nan 8.150 nan 0.000 0.445 190 L N -0.497 120.724 121.223 -0.003 0.000 1.990 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 190 L C 2.523 179.583 176.870 0.318 0.000 1.072 190 L CA 1.885 56.924 54.840 0.331 0.000 0.755 190 L CB -0.675 41.493 42.059 0.183 0.000 0.889 190 L HN 0.406 nan 8.230 nan 0.000 0.432 191 D N -0.024 120.437 120.400 0.102 0.000 2.149 191 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 191 D C 2.075 178.417 176.300 0.070 0.000 0.990 191 D CA 1.460 55.492 54.000 0.053 0.000 0.839 191 D CB -0.139 40.605 40.800 -0.093 0.000 0.948 191 D HN 0.264 nan 8.370 nan 0.000 0.460 192 G N -0.699 108.133 108.800 0.054 0.000 2.404 192 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 192 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 192 G C 1.611 176.551 174.900 0.067 0.000 1.174 192 G CA 0.670 45.794 45.100 0.040 0.000 0.780 192 G HN 0.371 nan 8.290 nan 0.000 0.537 193 F N 0.451 120.406 119.950 0.007 0.000 2.074 193 F HA 0.147 4.674 4.527 -0.000 0.000 0.293 193 F C 2.336 178.034 175.800 -0.170 0.000 1.116 193 F CA 1.203 59.173 58.000 -0.051 0.000 1.212 193 F CB -0.155 38.895 39.000 0.083 0.000 0.998 193 F HN 0.090 nan 8.300 nan 0.000 0.471 194 F N 0.383 120.436 119.950 0.171 0.000 2.234 194 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 194 F C 2.635 178.353 175.800 -0.137 0.000 1.087 194 F CA 1.503 59.501 58.000 -0.003 0.000 1.340 194 F CB -0.983 38.104 39.000 0.144 0.000 1.031 194 F HN -0.088 nan 8.300 nan 0.000 0.500 195 S N -1.147 114.585 115.700 0.053 0.000 2.428 195 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 195 S C 2.247 176.779 174.600 -0.113 0.000 1.014 195 S CA 1.165 59.352 58.200 -0.020 0.000 0.957 195 S CB -0.341 62.858 63.200 -0.001 0.000 0.784 195 S HN 0.418 nan 8.310 nan 0.000 0.499 196 S N 1.995 117.578 115.700 -0.195 0.000 2.388 196 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 196 S C 1.977 176.369 174.600 -0.347 0.000 1.034 196 S CA 0.732 58.793 58.200 -0.232 0.000 0.963 196 S CB -0.443 62.618 63.200 -0.232 0.000 0.827 196 S HN 0.613 nan 8.310 nan 0.000 0.481 197 I N 0.236 120.473 120.570 -0.554 0.000 2.394 197 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 197 I C 2.478 178.190 176.117 -0.675 0.000 1.136 197 I CA 1.307 62.178 61.300 -0.714 0.000 1.425 197 I CB -0.502 36.884 38.000 -1.024 0.000 1.079 197 I HN 0.211 nan 8.210 nan 0.000 0.425 198 R N 1.896 122.161 120.500 -0.392 0.000 2.119 198 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 198 R C 2.160 178.393 176.300 -0.111 0.000 1.146 198 R CA 2.164 58.154 56.100 -0.184 0.000 0.962 198 R CB -0.207 30.061 30.300 -0.054 0.000 0.863 198 R HN 0.477 nan 8.270 nan 0.000 0.442 199 K N -0.072 120.250 120.400 -0.129 0.000 2.217 199 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 199 K C 1.904 178.468 176.600 -0.060 0.000 1.051 199 K CA 1.414 57.654 56.287 -0.078 0.000 0.952 199 K CB 0.051 32.507 32.500 -0.074 0.000 0.736 199 K HN 0.445 nan 8.250 nan 0.000 0.453 200 E N 0.106 120.242 120.200 -0.107 0.000 2.107 200 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 200 E C 1.707 178.382 176.600 0.125 0.000 0.982 200 E CA 0.761 57.142 56.400 -0.032 0.000 0.809 200 E CB -0.087 29.562 29.700 -0.086 0.000 0.756 200 E HN 0.255 nan 8.360 nan 0.000 0.459 201 Y N 1.404 121.674 120.300 -0.050 0.000 2.207 201 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 201 Y C 2.713 178.596 175.900 -0.027 0.000 1.156 201 Y CA 0.695 58.777 58.100 -0.030 0.000 1.182 201 Y CB -1.027 37.424 38.460 -0.016 0.000 0.979 201 Y HN 0.006 nan 8.280 nan 0.000 0.521 202 S N -0.362 115.424 115.700 0.142 0.000 2.361 202 S HA -0.165 4.305 4.470 -0.000 0.000 0.214 202 S C 2.358 176.979 174.600 0.036 0.000 1.034 202 S CA 1.668 59.902 58.200 0.057 0.000 1.025 202 S CB -0.801 62.406 63.200 0.012 0.000 0.996 202 S HN 0.137 nan 8.310 nan 0.000 0.422 203 V N 1.746 121.673 119.914 0.022 0.000 2.280 203 V HA -0.238 3.882 4.120 -0.000 0.000 0.258 203 V C 2.069 178.176 176.094 0.023 0.000 1.081 203 V CA 2.430 64.739 62.300 0.015 0.000 1.070 203 V CB -0.985 30.841 31.823 0.006 0.000 0.666 203 V HN 0.614 nan 8.190 nan 0.000 0.450 204 S N -1.060 114.666 115.700 0.043 0.000 2.660 204 S HA 0.246 4.716 4.470 -0.000 0.000 0.227 204 S C 0.693 175.297 174.600 0.007 0.000 0.948 204 S CA -0.251 57.966 58.200 0.027 0.000 0.948 204 S CB -0.152 63.074 63.200 0.043 0.000 0.779 204 S HN 0.625 nan 8.310 nan 0.000 0.487 205 R N 0.501 121.006 120.500 0.008 0.000 3.387 205 R HA -0.131 4.209 4.340 -0.000 0.000 0.254 205 R C -0.930 175.346 176.300 -0.039 0.000 1.006 205 R CA 0.210 56.305 56.100 -0.009 0.000 0.677 205 R CB -2.267 28.026 30.300 -0.012 0.000 1.063 205 R HN 0.252 nan 8.270 nan 0.000 0.453 206 V N 1.290 121.166 119.914 -0.063 0.000 2.353 206 V HA 0.048 4.168 4.120 -0.000 0.000 0.264 206 V C 1.167 177.162 176.094 -0.165 0.000 1.049 206 V CA -0.189 61.998 62.300 -0.188 0.000 0.896 206 V CB 1.278 32.828 31.823 -0.454 0.000 1.025 206 V HN 0.357 nan 8.190 nan 0.000 0.475 207 N N 4.551 123.178 118.700 -0.122 0.000 3.331 207 N HA 0.245 4.985 4.740 -0.000 0.000 0.303 207 N C -0.973 174.500 175.510 -0.061 0.000 1.326 207 N CA -0.140 52.872 53.050 -0.063 0.000 1.207 207 N CB 0.529 38.991 38.487 -0.042 0.000 1.477 207 N HN 0.468 nan 8.380 nan 0.000 0.541 208 V N 1.700 121.570 119.914 -0.073 0.000 2.483 208 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 208 V C 0.108 176.253 176.094 0.084 0.000 1.027 208 V CA -0.864 61.418 62.300 -0.030 0.000 0.855 208 V CB 1.584 33.339 31.823 -0.114 0.000 0.995 208 V HN 0.441 nan 8.190 nan 0.000 0.424 209 S N 5.933 121.678 115.700 0.075 0.000 2.584 209 S HA 0.730 5.200 4.470 -0.000 0.000 0.273 209 S C -0.553 174.117 174.600 0.118 0.000 1.311 209 S CA -0.490 57.765 58.200 0.091 0.000 1.034 209 S CB 0.945 64.174 63.200 0.048 0.000 0.939 209 S HN 0.512 nan 8.310 nan 0.000 0.513 210 I N 2.227 122.868 120.570 0.118 0.000 2.406 210 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 210 I C -0.379 175.753 176.117 0.024 0.000 0.999 210 I CA -0.439 60.919 61.300 0.095 0.000 1.124 210 I CB 2.214 40.305 38.000 0.152 0.000 1.289 210 I HN 0.633 nan 8.210 nan 0.000 0.441 211 T N 6.805 121.342 114.554 -0.027 0.000 2.792 211 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 211 T C -0.674 173.968 174.700 -0.096 0.000 0.990 211 T CA -0.421 61.643 62.100 -0.059 0.000 0.960 211 T CB 1.651 70.480 68.868 -0.065 0.000 0.939 211 T HN 0.177 nan 8.240 nan 0.000 0.439 212 L N 3.801 124.960 121.223 -0.106 0.000 2.282 212 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 212 L C -0.822 175.947 176.870 -0.168 0.000 1.033 212 L CA -0.519 54.249 54.840 -0.120 0.000 0.807 212 L CB 0.326 42.331 42.059 -0.090 0.000 1.209 212 L HN 0.791 nan 8.230 nan 0.000 0.423 213 C N 4.675 123.898 119.300 -0.130 0.000 2.281 213 C HA 0.570 5.030 4.460 -0.000 0.000 0.325 213 C C 0.113 175.058 174.990 -0.075 0.000 1.282 213 C CA -1.214 57.729 59.018 -0.125 0.000 1.640 213 C CB 0.606 28.296 27.740 -0.084 0.000 2.288 213 C HN 0.515 nan 8.230 nan 0.000 0.507 214 V N 5.454 125.321 119.914 -0.078 0.000 2.304 214 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 214 V C -0.238 175.933 176.094 0.129 0.000 1.036 214 V CA -0.166 62.162 62.300 0.048 0.000 0.840 214 V CB 0.396 32.307 31.823 0.146 0.000 1.036 214 V HN 0.597 nan 8.190 nan 0.000 0.466 215 L N 4.875 126.168 121.223 0.117 0.000 2.276 215 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 215 L C 1.132 178.073 176.870 0.119 0.000 1.061 215 L CA 0.519 55.450 54.840 0.152 0.000 0.807 215 L CB 0.786 42.926 42.059 0.136 0.000 1.177 215 L HN 0.636 nan 8.230 nan 0.000 0.429 216 G N 2.340 111.208 108.800 0.114 0.000 2.479 216 G HA2 0.236 4.196 3.960 -0.000 0.000 0.275 216 G HA3 0.236 4.196 3.960 -0.000 0.000 0.275 216 G C -0.336 174.599 174.900 0.059 0.000 1.421 216 G CA -0.583 44.557 45.100 0.068 0.000 1.059 216 G HN 0.542 nan 8.290 nan 0.000 0.535 217 L N 0.068 121.313 121.223 0.037 0.000 2.380 217 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 217 L C -0.299 176.607 176.870 0.060 0.000 1.138 217 L CA -0.180 54.679 54.840 0.031 0.000 0.832 217 L CB 0.500 42.569 42.059 0.016 0.000 1.124 217 L HN 0.209 nan 8.230 nan 0.000 0.454 218 I N 3.253 123.863 120.570 0.066 0.000 2.740 218 I HA 0.279 4.449 4.170 -0.000 0.000 0.303 218 I C -0.172 175.979 176.117 0.057 0.000 1.044 218 I CA -0.708 60.646 61.300 0.091 0.000 1.064 218 I CB 1.541 39.605 38.000 0.107 0.000 1.249 218 I HN 0.627 nan 8.210 nan 0.000 0.433 219 D N 1.194 121.629 120.400 0.059 0.000 2.870 219 D HA 0.011 4.651 4.640 -0.000 0.000 0.241 219 D C 0.627 176.944 176.300 0.028 0.000 1.234 219 D CA -0.334 53.690 54.000 0.040 0.000 0.844 219 D CB -0.615 40.211 40.800 0.044 0.000 1.051 219 D HN 0.601 nan 8.370 nan 0.000 0.469 220 T N -3.410 111.158 114.554 0.023 0.000 2.856 220 T HA 0.081 4.431 4.350 -0.000 0.000 0.306 220 T C 1.140 175.843 174.700 0.006 0.000 1.062 220 T CA -0.445 61.663 62.100 0.013 0.000 1.083 220 T CB 1.457 70.331 68.868 0.010 0.000 0.984 220 T HN -0.066 nan 8.240 nan 0.000 0.542 221 E N 0.762 120.964 120.200 0.002 0.000 2.051 221 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 221 E C 2.397 178.994 176.600 -0.006 0.000 0.991 221 E CA 1.926 58.325 56.400 -0.001 0.000 0.799 221 E CB -0.721 28.978 29.700 -0.003 0.000 0.748 221 E HN 0.859 nan 8.360 nan 0.000 0.449 222 T N 0.170 114.720 114.554 -0.006 0.000 2.746 222 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 222 T C 1.890 176.577 174.700 -0.022 0.000 1.039 222 T CA 1.389 63.483 62.100 -0.011 0.000 1.142 222 T CB -0.408 68.457 68.868 -0.005 0.000 0.866 222 T HN 0.279 nan 8.240 nan 0.000 0.444 223 A N 1.767 124.575 122.820 -0.021 0.000 1.872 223 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 223 A C 2.295 179.863 177.584 -0.027 0.000 1.187 223 A CA 1.321 53.338 52.037 -0.033 0.000 0.614 223 A CB -0.582 18.403 19.000 -0.025 0.000 0.826 223 A HN 0.247 nan 8.150 nan 0.000 0.442 224 M N -0.024 119.568 119.600 -0.013 0.000 2.073 224 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 224 M C 1.924 178.215 176.300 -0.015 0.000 1.070 224 M CA 1.759 57.053 55.300 -0.009 0.000 1.103 224 M CB -1.410 31.191 32.600 0.002 0.000 1.321 224 M HN 0.395 nan 8.290 nan 0.000 0.405 225 K N -0.091 120.300 120.400 -0.014 0.000 1.977 225 K HA -0.137 4.183 4.320 -0.000 0.000 0.218 225 K C 2.008 178.593 176.600 -0.024 0.000 1.051 225 K CA 1.945 58.222 56.287 -0.015 0.000 0.953 225 K CB -0.508 31.985 32.500 -0.013 0.000 0.727 225 K HN 0.345 nan 8.250 nan 0.000 0.445 226 A N 0.363 123.164 122.820 -0.032 0.000 2.009 226 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 226 A C 2.107 179.662 177.584 -0.049 0.000 1.175 226 A CA 1.918 53.929 52.037 -0.043 0.000 0.651 226 A CB -0.426 18.539 19.000 -0.059 0.000 0.815 226 A HN 0.204 nan 8.150 nan 0.000 0.459 227 V N -0.492 119.391 119.914 -0.052 0.000 3.621 227 V HA 0.106 4.226 4.120 -0.000 0.000 0.285 227 V C 1.073 177.121 176.094 -0.077 0.000 1.346 227 V CA 0.700 62.960 62.300 -0.065 0.000 1.104 227 V CB 0.047 31.832 31.823 -0.063 0.000 0.913 227 V HN 0.501 nan 8.190 nan 0.000 0.432 228 S N 1.235 116.905 115.700 -0.051 0.000 2.498 228 S HA 0.397 4.867 4.470 -0.000 0.000 0.281 228 S C 1.069 175.642 174.600 -0.046 0.000 1.265 228 S CA 0.596 58.772 58.200 -0.039 0.000 1.071 228 S CB 0.035 63.229 63.200 -0.011 0.000 0.894 228 S HN 1.200 nan 8.310 nan 0.000 0.491 229 G N 4.477 113.240 108.800 -0.063 0.000 2.324 229 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.292 229 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.292 229 G C 0.206 175.047 174.900 -0.099 0.000 1.079 229 G CA 0.574 45.669 45.100 -0.008 0.000 1.026 229 G HN 0.806 nan 8.290 nan 0.000 0.506 230 I N -2.609 117.757 120.570 -0.339 0.000 3.585 230 I HA 0.079 4.249 4.170 -0.000 0.000 0.267 230 I C 0.371 176.249 176.117 -0.399 0.000 1.059 230 I CA -0.108 61.046 61.300 -0.243 0.000 1.431 230 I CB 0.393 38.332 38.000 -0.102 0.000 1.925 230 I HN -0.005 nan 8.210 nan 0.000 0.370 231 V N 3.630 123.339 119.914 -0.341 0.000 2.304 231 V HA 0.264 4.384 4.120 -0.000 0.000 0.269 231 V C -0.433 175.523 176.094 -0.230 0.000 1.036 231 V CA -0.357 61.821 62.300 -0.203 0.000 0.840 231 V CB 0.287 32.080 31.823 -0.049 0.000 1.036 231 V HN 0.268 nan 8.190 nan 0.000 0.466 232 H N 6.741 125.842 119.070 0.052 0.000 2.553 232 H HA 0.357 4.913 4.556 -0.000 0.000 0.222 232 H C 0.311 175.668 175.328 0.050 0.000 1.779 232 H CA -0.040 56.034 56.048 0.043 0.000 1.241 232 H CB 0.256 30.041 29.762 0.038 0.000 1.647 232 H HN 0.659 nan 8.280 nan 0.000 0.523 233 M N -0.809 118.856 119.600 0.109 0.000 2.758 233 M HA 0.435 4.915 4.480 -0.000 0.000 0.281 233 M C -0.572 175.769 176.300 0.067 0.000 1.082 233 M CA -1.049 54.307 55.300 0.093 0.000 0.866 233 M CB 2.112 34.768 32.600 0.093 0.000 1.662 233 M HN 0.029 nan 8.290 nan 0.000 0.515 234 Q N 1.097 120.929 119.800 0.052 0.000 2.333 234 Q HA 0.634 4.974 4.340 -0.000 0.000 0.268 234 Q C -1.065 174.954 176.000 0.032 0.000 1.007 234 Q CA -0.522 55.304 55.803 0.038 0.000 0.810 234 Q CB 2.139 30.893 28.738 0.027 0.000 1.264 234 Q HN 0.851 nan 8.270 nan 0.000 0.452 235 A N 2.701 125.542 122.820 0.034 0.000 2.387 235 A HA 0.616 4.936 4.320 -0.000 0.000 0.251 235 A C -0.303 177.307 177.584 0.044 0.000 1.113 235 A CA 0.446 52.507 52.037 0.040 0.000 0.794 235 A CB 0.189 19.214 19.000 0.043 0.000 1.069 235 A HN 0.838 nan 8.150 nan 0.000 0.506 236 A N 0.081 122.947 122.820 0.076 0.000 2.322 236 A HA 0.827 5.147 4.320 -0.000 0.000 0.327 236 A C -2.766 174.914 177.584 0.161 0.000 1.134 236 A CA -1.952 50.154 52.037 0.116 0.000 0.831 236 A CB 0.841 19.921 19.000 0.132 0.000 1.288 236 A HN 0.625 nan 8.150 nan 0.000 0.472 237 P HA 0.170 nan 4.420 nan 0.000 0.279 237 P C 0.084 177.459 177.300 0.126 0.000 1.239 237 P CA -0.314 62.865 63.100 0.132 0.000 0.789 237 P CB 0.962 32.733 31.700 0.117 0.000 0.933 238 K N 2.581 123.027 120.400 0.077 0.000 2.063 238 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 238 K C 1.741 178.354 176.600 0.022 0.000 1.048 238 K CA 1.556 57.867 56.287 0.040 0.000 0.928 238 K CB -0.490 32.022 32.500 0.020 0.000 0.713 238 K HN 0.406 nan 8.250 nan 0.000 0.442 239 E N 1.393 121.620 120.200 0.046 0.000 2.051 239 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 239 E C 2.193 178.886 176.600 0.155 0.000 0.991 239 E CA 1.189 57.629 56.400 0.066 0.000 0.799 239 E CB 0.042 29.794 29.700 0.086 0.000 0.748 239 E HN 0.469 nan 8.360 nan 0.000 0.449 240 E N 0.057 120.314 120.200 0.095 0.000 2.031 240 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 240 E C 2.244 178.711 176.600 -0.221 0.000 0.994 240 E CA 1.145 57.561 56.400 0.026 0.000 0.800 240 E CB -0.282 29.483 29.700 0.110 0.000 0.752 240 E HN 0.413 nan 8.360 nan 0.000 0.447 241 C N 0.581 119.667 119.300 -0.357 0.000 2.375 241 C HA -0.236 4.224 4.460 -0.000 0.000 0.274 241 C C 2.885 177.673 174.990 -0.337 0.000 1.190 241 C CA 1.749 60.371 59.018 -0.659 0.000 1.775 241 C CB -1.134 26.450 27.740 -0.261 0.000 2.067 241 C HN 0.574 nan 8.230 nan 0.000 0.463 242 A N -0.644 122.102 122.820 -0.124 0.000 1.969 242 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 242 A C 2.289 179.873 177.584 -0.000 0.000 1.169 242 A CA 1.534 53.545 52.037 -0.044 0.000 0.635 242 A CB -0.682 18.312 19.000 -0.009 0.000 0.810 242 A HN 0.712 nan 8.150 nan 0.000 0.445 243 L N -0.797 120.447 121.223 0.034 0.000 2.156 243 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 243 L C 2.195 178.907 176.870 -0.264 0.000 1.095 243 L CA 1.250 56.012 54.840 -0.129 0.000 0.770 243 L CB -0.346 41.533 42.059 -0.301 0.000 0.914 243 L HN 0.366 nan 8.230 nan 0.000 0.439 244 E N 0.209 120.249 120.200 -0.267 0.000 2.107 244 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 244 E C 2.185 178.647 176.600 -0.229 0.000 0.982 244 E CA 0.955 57.193 56.400 -0.270 0.000 0.809 244 E CB -0.069 29.426 29.700 -0.342 0.000 0.756 244 E HN 0.542 nan 8.360 nan 0.000 0.459 245 I N 0.932 121.377 120.570 -0.208 0.000 2.226 245 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 245 I C 2.363 178.384 176.117 -0.160 0.000 1.100 245 I CA 0.911 62.118 61.300 -0.154 0.000 1.374 245 I CB -0.201 37.728 38.000 -0.119 0.000 1.057 245 I HN 0.046 nan 8.210 nan 0.000 0.413 246 I N 0.544 121.000 120.570 -0.190 0.000 2.202 246 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 246 I C 2.475 178.398 176.117 -0.323 0.000 1.091 246 I CA 1.469 62.647 61.300 -0.203 0.000 1.368 246 I CB -0.435 37.457 38.000 -0.179 0.000 1.058 246 I HN 0.179 nan 8.210 nan 0.000 0.410 247 K N 0.944 121.037 120.400 -0.512 0.000 2.032 247 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 247 K C 2.191 178.652 176.600 -0.231 0.000 1.048 247 K CA 1.564 57.490 56.287 -0.601 0.000 0.927 247 K CB -0.597 31.565 32.500 -0.562 0.000 0.712 247 K HN 0.434 nan 8.250 nan 0.000 0.441 248 G N 0.790 109.486 108.800 -0.173 0.000 2.469 248 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 248 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 248 G C 1.537 176.395 174.900 -0.071 0.000 1.150 248 G CA 1.197 46.236 45.100 -0.101 0.000 0.763 248 G HN 0.448 nan 8.290 nan 0.000 0.561 249 G N 0.707 109.460 108.800 -0.079 0.000 2.396 249 G HA2 0.163 4.123 3.960 -0.000 0.000 0.214 249 G HA3 0.163 4.123 3.960 -0.000 0.000 0.214 249 G C 2.018 176.914 174.900 -0.007 0.000 1.166 249 G CA 1.318 46.393 45.100 -0.043 0.000 0.793 249 G HN 0.631 nan 8.290 nan 0.000 0.533 250 A N 0.469 123.291 122.820 0.003 0.000 1.969 250 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 250 A C 2.249 179.888 177.584 0.092 0.000 1.169 250 A CA 0.802 52.889 52.037 0.084 0.000 0.635 250 A CB -0.272 18.859 19.000 0.219 0.000 0.810 250 A HN 0.342 nan 8.150 nan 0.000 0.445 251 L N -1.770 119.494 121.223 0.069 0.000 2.554 251 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 251 L C 0.580 177.472 176.870 0.036 0.000 1.137 251 L CA 0.165 55.043 54.840 0.064 0.000 0.863 251 L CB -0.188 41.909 42.059 0.063 0.000 0.985 251 L HN 0.408 nan 8.230 nan 0.000 0.451 252 R N -0.071 120.442 120.500 0.022 0.000 3.525 252 R HA -0.196 4.144 4.340 -0.000 0.000 0.276 252 R C -0.004 176.303 176.300 0.010 0.000 1.116 252 R CA 0.303 56.413 56.100 0.016 0.000 0.745 252 R CB -2.166 28.148 30.300 0.023 0.000 1.185 252 R HN 0.473 nan 8.270 nan 0.000 0.454 253 Q N 0.714 120.513 119.800 -0.001 0.000 2.332 253 Q HA 0.015 4.355 4.340 -0.000 0.000 0.263 253 Q C 0.960 176.947 176.000 -0.023 0.000 0.979 253 Q CA 0.064 55.862 55.803 -0.008 0.000 0.885 253 Q CB 0.675 29.401 28.738 -0.021 0.000 1.218 253 Q HN 0.263 nan 8.270 nan 0.000 0.405 254 E N 1.822 122.012 120.200 -0.015 0.000 2.268 254 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 254 E C -0.309 176.251 176.600 -0.066 0.000 0.995 254 E CA 0.911 57.298 56.400 -0.022 0.000 0.836 254 E CB 0.309 30.007 29.700 -0.002 0.000 0.763 254 E HN 0.506 nan 8.360 nan 0.000 0.491 255 E N -0.171 119.963 120.200 -0.109 0.000 2.372 255 E HA 0.384 4.734 4.350 -0.000 0.000 0.279 255 E C -1.626 174.755 176.600 -0.365 0.000 0.946 255 E CA -0.439 55.800 56.400 -0.269 0.000 0.769 255 E CB 3.034 32.546 29.700 -0.314 0.000 1.230 255 E HN -0.193 nan 8.360 nan 0.000 0.442 256 V N 2.564 122.177 119.914 -0.503 0.000 2.709 256 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 256 V C -1.613 174.211 176.094 -0.450 0.000 1.062 256 V CA -0.780 61.314 62.300 -0.342 0.000 0.901 256 V CB 1.373 33.100 31.823 -0.160 0.000 1.003 256 V HN 0.565 nan 8.190 nan 0.000 0.425 257 Y N 3.978 124.327 120.300 0.081 0.000 2.331 257 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 257 Y C -0.766 175.235 175.900 0.169 0.000 0.960 257 Y CA -0.928 57.229 58.100 0.096 0.000 1.130 257 Y CB 1.823 40.321 38.460 0.064 0.000 1.164 257 Y HN 0.653 nan 8.280 nan 0.000 0.458 258 Y N 3.093 123.484 120.300 0.152 0.000 2.315 258 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 258 Y C -1.628 174.328 175.900 0.093 0.000 1.062 258 Y CA -0.769 57.391 58.100 0.100 0.000 1.159 258 Y CB 1.284 39.775 38.460 0.053 0.000 1.145 258 Y HN 0.737 nan 8.280 nan 0.000 0.442 259 D N 1.521 121.699 120.400 -0.371 0.000 2.622 259 D HA 0.357 4.997 4.640 -0.000 0.000 0.255 259 D C -0.082 176.027 176.300 -0.318 0.000 1.246 259 D CA -0.169 53.673 54.000 -0.262 0.000 0.795 259 D CB 1.957 42.735 40.800 -0.037 0.000 1.369 259 D HN 0.358 nan 8.370 nan 0.000 0.425 260 S N -0.109 115.474 115.700 -0.194 0.000 2.345 260 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 260 S C 1.143 175.695 174.600 -0.080 0.000 1.031 260 S CA 0.579 58.697 58.200 -0.137 0.000 0.984 260 S CB -0.345 62.815 63.200 -0.068 0.000 0.874 260 S HN 0.486 nan 8.310 nan 0.000 0.451 261 S N 0.957 116.642 115.700 -0.026 0.000 2.576 261 S HA 0.215 4.685 4.470 -0.000 0.000 0.276 261 S C 0.660 175.266 174.600 0.010 0.000 1.339 261 S CA -0.611 57.589 58.200 -0.000 0.000 1.039 261 S CB 0.629 63.887 63.200 0.097 0.000 0.902 261 S HN 0.156 nan 8.310 nan 0.000 0.516 262 L N 4.413 125.627 121.223 -0.015 0.000 2.477 262 L HA 0.329 4.669 4.340 -0.000 0.000 0.220 262 L C 1.476 178.412 176.870 0.110 0.000 1.106 262 L CA 0.691 55.536 54.840 0.009 0.000 0.851 262 L CB -0.923 41.116 42.059 -0.034 0.000 0.994 262 L HN 0.788 nan 8.230 nan 0.000 0.462 263 W N 0.425 121.712 121.300 -0.021 0.000 2.355 263 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 263 W C 2.491 178.994 176.519 -0.026 0.000 1.206 263 W CA 1.774 59.107 57.345 -0.020 0.000 1.284 263 W CB -1.353 28.101 29.460 -0.010 0.000 1.145 263 W HN 0.110 nan 8.180 nan 0.000 0.502 264 T N -0.002 114.702 114.554 0.250 0.000 2.665 264 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 264 T C 1.614 176.340 174.700 0.042 0.000 1.035 264 T CA 2.930 65.103 62.100 0.122 0.000 1.151 264 T CB -0.643 68.291 68.868 0.109 0.000 0.862 264 T HN 0.144 nan 8.240 nan 0.000 0.438 265 T N 1.861 116.439 114.554 0.040 0.000 2.904 265 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 265 T C 1.876 176.549 174.700 -0.044 0.000 1.059 265 T CA 0.552 62.639 62.100 -0.022 0.000 1.137 265 T CB -0.520 68.352 68.868 0.007 0.000 0.879 265 T HN 0.181 nan 8.240 nan 0.000 0.467 266 L N -0.071 121.169 121.223 0.028 0.000 2.261 266 L HA 0.148 4.488 4.340 -0.000 0.000 0.216 266 L C 1.700 178.555 176.870 -0.025 0.000 1.114 266 L CA 1.596 56.453 54.840 0.028 0.000 0.777 266 L CB -0.370 41.758 42.059 0.115 0.000 0.910 266 L HN 0.284 nan 8.230 nan 0.000 0.440 267 L N -2.842 118.350 121.223 -0.051 0.000 2.854 267 L HA 0.128 4.468 4.340 -0.000 0.000 0.249 267 L C 1.761 178.570 176.870 -0.102 0.000 1.091 267 L CA -0.265 54.535 54.840 -0.067 0.000 0.935 267 L CB 0.258 42.281 42.059 -0.060 0.000 1.367 267 L HN 0.059 nan 8.230 nan 0.000 0.524 268 I N 0.952 121.431 120.570 -0.151 0.000 2.567 268 I HA -0.096 4.074 4.170 -0.000 0.000 0.257 268 I C 1.400 177.350 176.117 -0.279 0.000 1.184 268 I CA 1.028 62.212 61.300 -0.192 0.000 1.451 268 I CB -0.384 37.469 38.000 -0.245 0.000 1.089 268 I HN 0.045 nan 8.210 nan 0.000 0.441 269 R N 1.163 121.462 120.500 -0.334 0.000 2.490 269 R HA 0.167 4.507 4.340 -0.000 0.000 0.278 269 R C 0.097 176.347 176.300 -0.082 0.000 1.069 269 R CA -0.303 55.653 56.100 -0.239 0.000 1.080 269 R CB 0.315 30.483 30.300 -0.221 0.000 1.030 269 R HN 0.024 nan 8.270 nan 0.000 0.491 270 N N 3.205 121.897 118.700 -0.014 0.000 2.804 270 N HA 0.155 4.895 4.740 -0.000 0.000 0.251 270 N C -1.988 173.534 175.510 0.020 0.000 1.250 270 N CA -2.177 50.874 53.050 0.002 0.000 0.820 270 N CB 1.104 39.598 38.487 0.012 0.000 1.156 270 N HN 0.309 nan 8.380 nan 0.000 0.512 271 P HA -0.132 nan 4.420 nan 0.000 0.215 271 P C 1.091 178.405 177.300 0.023 0.000 1.153 271 P CA 1.134 64.247 63.100 0.022 0.000 0.853 271 P CB 0.239 31.945 31.700 0.010 0.000 0.788 272 S N 1.129 116.837 115.700 0.013 0.000 2.359 272 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 272 S C 2.213 176.827 174.600 0.024 0.000 1.039 272 S CA 1.407 59.614 58.200 0.011 0.000 1.042 272 S CB -1.248 61.956 63.200 0.006 0.000 0.915 272 S HN 0.145 nan 8.310 nan 0.000 0.439 273 R N 1.676 122.195 120.500 0.031 0.000 2.112 273 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 273 R C 2.042 178.378 176.300 0.061 0.000 1.137 273 R CA 1.624 57.750 56.100 0.045 0.000 0.944 273 R CB -0.197 30.127 30.300 0.039 0.000 0.857 273 R HN 0.196 nan 8.270 nan 0.000 0.435 274 K N 0.557 120.996 120.400 0.065 0.000 2.032 274 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 274 K C 2.142 178.814 176.600 0.120 0.000 1.048 274 K CA 1.565 57.907 56.287 0.091 0.000 0.927 274 K CB -0.515 32.040 32.500 0.092 0.000 0.712 274 K HN 0.337 nan 8.250 nan 0.000 0.441 275 I N 0.679 121.294 120.570 0.076 0.000 2.163 275 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 275 I C 2.230 178.363 176.117 0.026 0.000 1.085 275 I CA 0.780 62.107 61.300 0.045 0.000 1.347 275 I CB -0.293 37.700 38.000 -0.013 0.000 1.044 275 I HN -0.006 nan 8.210 nan 0.000 0.408 276 L N 0.515 121.749 121.223 0.017 0.000 2.131 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 276 L C 2.335 179.231 176.870 0.042 0.000 1.092 276 L CA 1.781 56.611 54.840 -0.016 0.000 0.759 276 L CB -0.770 41.320 42.059 0.053 0.000 0.903 276 L HN 0.267 nan 8.230 nan 0.000 0.435 277 E N -1.705 118.570 120.200 0.125 0.000 2.004 277 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 277 E C 2.006 178.724 176.600 0.196 0.000 0.987 277 E CA 1.040 57.545 56.400 0.175 0.000 0.822 277 E CB -0.359 29.406 29.700 0.108 0.000 0.779 277 E HN 0.228 nan 8.360 nan 0.000 0.458 278 F N 1.668 121.626 119.950 0.014 0.000 2.050 278 F HA -0.285 4.242 4.527 0.000 0.000 0.294 278 F C 2.114 177.886 175.800 -0.046 0.000 1.113 278 F CA 1.409 59.406 58.000 -0.006 0.000 1.225 278 F CB -0.815 38.173 39.000 -0.019 0.000 0.953 278 F HN 0.023 nan 8.300 nan 0.000 0.501 279 L N -1.131 120.189 121.223 0.161 0.000 2.671 279 L HA -0.196 4.144 4.340 -0.000 0.000 0.236 279 L C -0.375 176.297 176.870 -0.330 0.000 1.178 279 L CA 1.060 55.813 54.840 -0.145 0.000 0.829 279 L CB -0.938 40.937 42.059 -0.307 0.000 0.956 279 L HN 0.120 nan 8.230 nan 0.000 0.455 280 Y N 0.000 120.379 120.300 0.132 0.000 2.660 280 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 280 Y CA 0.000 58.149 58.100 0.081 0.000 1.940 280 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 280 Y HN 0.000 nan 8.280 nan 0.000 0.758