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 3h3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 A N -0.407 122.411 122.820 -0.004 0.000 2.377 2 A HA 0.381 4.716 4.320 0.025 0.000 0.274 2 A C 1.301 178.883 177.584 -0.004 0.000 1.178 2 A CA 0.948 52.982 52.037 -0.005 0.000 0.836 2 A CB -0.038 18.958 19.000 -0.007 0.000 1.111 2 A HN 1.632 nan 8.150 nan 0.000 0.517 3 L N -1.051 120.170 121.223 -0.004 0.000 2.249 3 L HA 0.124 4.479 4.340 0.025 0.000 0.207 3 L C 2.168 179.036 176.870 -0.003 0.000 1.090 3 L CA 2.032 56.870 54.840 -0.003 0.000 0.802 3 L CB -0.503 41.554 42.059 -0.004 0.000 0.947 3 L HN 0.829 nan 8.230 nan 0.000 0.453 4 K N -0.664 119.732 120.400 -0.007 0.000 2.148 4 K HA -0.143 4.191 4.320 0.025 0.000 0.204 4 K C 1.098 177.694 176.600 -0.007 0.000 1.050 4 K CA 1.686 57.968 56.287 -0.008 0.000 0.942 4 K CB -0.037 32.455 32.500 -0.013 0.000 0.724 4 K HN 0.455 nan 8.250 nan 0.000 0.446 5 D N 0.079 120.473 120.400 -0.009 0.000 2.327 5 D HA -0.070 4.585 4.640 0.025 0.000 0.205 5 D C 1.653 177.958 176.300 0.007 0.000 0.989 5 D CA 0.410 54.404 54.000 -0.011 0.000 0.873 5 D CB 0.297 41.085 40.800 -0.020 0.000 0.955 5 D HN 0.333 nan 8.370 nan 0.000 0.515 6 Q N 0.224 120.029 119.800 0.008 0.000 2.224 6 Q HA -0.082 4.273 4.340 0.025 0.000 0.203 6 Q C 1.993 178.005 176.000 0.020 0.000 0.970 6 Q CA 0.690 56.502 55.803 0.015 0.000 0.865 6 Q CB 0.267 29.010 28.738 0.009 0.000 0.922 6 Q HN 0.192 nan 8.270 nan 0.000 0.445 7 L N -0.804 120.429 121.223 0.017 0.000 2.388 7 L HA 0.266 4.621 4.340 0.025 0.000 0.209 7 L C 0.198 177.086 176.870 0.029 0.000 1.061 7 L CA 0.816 55.666 54.840 0.018 0.000 0.834 7 L CB 0.763 42.827 42.059 0.009 0.000 1.029 7 L HN -0.082 nan 8.230 nan 0.000 0.473 8 I N -0.258 120.329 120.570 0.029 0.000 2.447 8 I HA 0.196 4.381 4.170 0.025 0.000 0.287 8 I C -1.104 175.043 176.117 0.051 0.000 1.023 8 I CA -0.764 60.560 61.300 0.040 0.000 1.083 8 I CB 1.615 39.625 38.000 0.017 0.000 1.245 8 I HN 0.064 nan 8.210 nan 0.000 0.434 9 H N 5.885 124.954 119.070 -0.002 0.000 2.604 9 H HA 0.262 4.833 4.556 0.024 0.000 0.306 9 H C -0.268 175.060 175.328 0.000 0.000 1.075 9 H CA -0.336 55.711 56.048 -0.001 0.000 1.357 9 H CB 0.855 30.617 29.762 -0.000 0.000 1.426 9 H HN 0.594 nan 8.280 nan 0.000 0.470 10 N N 4.518 123.010 118.700 -0.347 0.000 2.422 10 N HA 0.101 4.856 4.740 0.025 0.000 0.264 10 N C -0.113 175.342 175.510 -0.092 0.000 1.063 10 N CA -0.368 52.594 53.050 -0.147 0.000 0.959 10 N CB 0.712 39.117 38.487 -0.136 0.000 1.087 10 N HN 0.691 nan 8.380 nan 0.000 0.483 11 L N 2.416 123.678 121.223 0.065 0.000 2.640 11 L HA 0.387 4.742 4.340 0.025 0.000 0.230 11 L C -0.379 176.519 176.870 0.045 0.000 1.123 11 L CA -0.122 54.778 54.840 0.101 0.000 0.900 11 L CB 0.002 42.138 42.059 0.129 0.000 1.146 11 L HN 0.509 nan 8.230 nan 0.000 0.484 12 L N -0.033 121.201 121.223 0.019 0.000 2.513 12 L HA 0.378 4.733 4.340 0.025 0.000 0.261 12 L C -0.844 176.030 176.870 0.006 0.000 0.945 12 L CA -0.435 54.414 54.840 0.016 0.000 0.848 12 L CB 1.921 43.994 42.059 0.023 0.000 1.334 12 L HN -0.118 nan 8.230 nan 0.000 0.407 13 K N 2.934 123.339 120.400 0.008 0.000 2.248 13 K HA 0.351 4.686 4.320 0.025 0.000 0.281 13 K C -0.846 175.765 176.600 0.018 0.000 1.054 13 K CA -0.361 55.931 56.287 0.008 0.000 0.903 13 K CB 1.089 33.592 32.500 0.005 0.000 1.077 13 K HN 0.618 nan 8.250 nan 0.000 0.474 14 E N 3.757 123.971 120.200 0.023 0.000 1.986 14 E HA 0.033 4.398 4.350 0.025 0.000 0.264 14 E C -1.038 175.597 176.600 0.058 0.000 1.023 14 E CA -0.385 56.040 56.400 0.041 0.000 0.834 14 E CB 0.592 30.316 29.700 0.040 0.000 1.111 14 E HN 0.467 nan 8.360 nan 0.000 0.417 15 E N 2.404 122.634 120.200 0.051 0.000 2.148 15 E HA 0.036 4.401 4.350 0.025 0.000 0.308 15 E C -0.510 176.128 176.600 0.064 0.000 1.278 15 E CA -0.414 56.016 56.400 0.050 0.000 1.368 15 E CB -0.372 29.343 29.700 0.026 0.000 1.229 15 E HN 0.421 nan 8.360 nan 0.000 0.494 16 H N 1.449 120.524 119.070 0.009 0.000 3.184 16 H HA 0.080 4.650 4.556 0.024 0.000 0.274 16 H C -0.862 174.475 175.328 0.015 0.000 0.962 16 H CA -0.096 55.958 56.048 0.010 0.000 1.441 16 H CB 0.314 30.081 29.762 0.008 0.000 1.518 16 H HN 0.284 nan 8.280 nan 0.000 0.539 17 V N 8.556 128.213 119.914 -0.429 0.000 2.435 17 V HA 0.375 4.510 4.120 0.025 0.000 0.290 17 V C -2.092 173.666 176.094 -0.560 0.000 1.030 17 V CA -1.945 60.088 62.300 -0.445 0.000 0.881 17 V CB 1.601 33.318 31.823 -0.177 0.000 0.983 17 V HN 0.871 nan 8.190 nan 0.000 0.445 18 P HA 0.382 nan 4.420 nan 0.000 0.286 18 P C -0.386 176.872 177.300 -0.069 0.000 1.261 18 P CA -0.400 62.575 63.100 -0.209 0.000 0.821 18 P CB 1.108 32.804 31.700 -0.006 0.000 1.013 19 Q N 0.821 120.616 119.800 -0.008 0.000 2.396 19 Q HA 0.146 4.501 4.340 0.025 0.000 0.220 19 Q C 0.046 176.054 176.000 0.014 0.000 0.900 19 Q CA 0.867 56.669 55.803 -0.003 0.000 0.925 19 Q CB 0.339 29.081 28.738 0.005 0.000 1.065 19 Q HN 0.516 nan 8.270 nan 0.000 0.535 20 N N 1.133 119.851 118.700 0.029 0.000 2.672 20 N HA 0.121 4.876 4.740 0.025 0.000 0.295 20 N C -1.046 174.489 175.510 0.041 0.000 1.924 20 N CA -0.012 53.057 53.050 0.033 0.000 0.851 20 N CB 1.499 40.006 38.487 0.033 0.000 1.281 20 N HN 0.096 nan 8.380 nan 0.000 0.494 21 K N 1.241 121.667 120.400 0.043 0.000 2.118 21 K HA 0.513 4.848 4.320 0.025 0.000 0.264 21 K C -0.647 175.980 176.600 0.046 0.000 1.000 21 K CA -0.123 56.194 56.287 0.049 0.000 0.929 21 K CB 1.131 33.663 32.500 0.054 0.000 1.021 21 K HN 0.126 nan 8.250 nan 0.000 0.463 22 I N 1.891 122.486 120.570 0.042 0.000 2.686 22 I HA 0.198 4.383 4.170 0.025 0.000 0.295 22 I C -0.669 175.467 176.117 0.031 0.000 1.114 22 I CA -0.869 60.454 61.300 0.039 0.000 1.038 22 I CB 2.563 40.584 38.000 0.035 0.000 1.238 22 I HN 0.607 nan 8.210 nan 0.000 0.420 23 T N 4.502 119.075 114.554 0.032 0.000 2.856 23 T HA 0.550 4.915 4.350 0.025 0.000 0.283 23 T C -0.574 174.132 174.700 0.011 0.000 1.008 23 T CA -0.453 61.657 62.100 0.017 0.000 0.997 23 T CB 2.239 71.121 68.868 0.023 0.000 0.992 23 T HN 0.190 nan 8.240 nan 0.000 0.454 24 V N 3.501 123.410 119.914 -0.007 0.000 2.409 24 V HA 0.413 4.548 4.120 0.025 0.000 0.291 24 V C -0.242 175.838 176.094 -0.023 0.000 1.020 24 V CA -0.758 61.537 62.300 -0.008 0.000 0.848 24 V CB 1.785 33.603 31.823 -0.008 0.000 0.990 24 V HN 0.691 nan 8.190 nan 0.000 0.430 25 V N 4.264 124.171 119.914 -0.012 0.000 2.364 25 V HA 0.848 4.983 4.120 0.025 0.000 0.272 25 V C 0.619 176.706 176.094 -0.011 0.000 1.036 25 V CA 0.393 62.684 62.300 -0.014 0.000 0.880 25 V CB 0.790 32.626 31.823 0.021 0.000 0.991 25 V HN 1.287 nan 8.190 nan 0.000 0.460 26 G N 3.686 112.474 108.800 -0.020 0.000 3.338 26 G HA2 0.025 4.000 3.960 0.025 0.000 0.686 26 G HA3 0.025 4.000 3.960 0.025 0.000 0.686 26 G C -0.485 174.394 174.900 -0.035 0.000 1.053 26 G CA -0.360 44.730 45.100 -0.018 0.000 0.852 26 G HN 1.749 nan 8.290 nan 0.000 0.545 27 V N 1.549 121.435 119.914 -0.047 0.000 2.894 27 V HA 0.763 4.898 4.120 0.025 0.000 0.373 27 V C 1.161 177.210 176.094 -0.075 0.000 1.286 27 V CA 0.794 63.060 62.300 -0.057 0.000 1.331 27 V CB 0.151 31.940 31.823 -0.056 0.000 1.415 27 V HN 1.723 nan 8.190 nan 0.000 0.585 28 G N 0.152 108.902 108.800 -0.082 0.000 2.508 28 G HA2 0.509 4.484 3.960 0.025 0.000 0.278 28 G HA3 0.509 4.484 3.960 0.025 0.000 0.278 28 G C 1.106 175.912 174.900 -0.158 0.000 1.389 28 G CA -0.104 44.922 45.100 -0.124 0.000 1.050 28 G HN 0.707 nan 8.290 nan 0.000 0.522 29 A N -1.428 121.247 122.820 -0.242 0.000 1.940 29 A HA -0.020 4.315 4.320 0.025 0.000 0.219 29 A C 2.516 179.982 177.584 -0.198 0.000 1.176 29 A CA 2.073 53.942 52.037 -0.280 0.000 0.631 29 A CB -0.680 18.047 19.000 -0.455 0.000 0.814 29 A HN 0.461 nan 8.150 nan 0.000 0.446 30 V N -0.409 119.430 119.914 -0.125 0.000 2.307 30 V HA -0.145 3.990 4.120 0.025 0.000 0.245 30 V C 2.785 178.840 176.094 -0.065 0.000 1.045 30 V CA 2.021 64.273 62.300 -0.081 0.000 1.024 30 V CB -1.235 30.569 31.823 -0.032 0.000 0.651 30 V HN 0.612 nan 8.190 nan 0.000 0.449 31 G N -0.968 107.798 108.800 -0.057 0.000 2.403 31 G HA2 -0.180 3.795 3.960 0.025 0.000 0.216 31 G HA3 -0.180 3.795 3.960 0.025 0.000 0.216 31 G C 1.439 176.316 174.900 -0.038 0.000 1.154 31 G CA 0.480 45.557 45.100 -0.037 0.000 0.784 31 G HN 0.321 nan 8.290 nan 0.000 0.538 32 M N 1.105 120.667 119.600 -0.063 0.000 2.557 32 M HA 0.202 4.697 4.480 0.025 0.000 0.259 32 M C 2.613 178.899 176.300 -0.023 0.000 1.086 32 M CA 0.580 55.853 55.300 -0.045 0.000 1.096 32 M CB -0.540 32.024 32.600 -0.060 0.000 1.424 32 M HN 0.324 nan 8.290 nan 0.000 0.488 33 A N -1.200 121.586 122.820 -0.058 0.000 2.044 33 A HA -0.041 4.294 4.320 0.025 0.000 0.213 33 A C 2.342 179.966 177.584 0.066 0.000 1.169 33 A CA 0.624 52.663 52.037 0.003 0.000 0.724 33 A CB -0.693 18.232 19.000 -0.126 0.000 0.840 33 A HN 0.517 nan 8.150 nan 0.000 0.463 34 C N -0.602 118.716 119.300 0.030 0.000 2.453 34 C HA 0.101 4.576 4.460 0.025 0.000 0.277 34 C C 3.224 178.243 174.990 0.048 0.000 1.262 34 C CA 0.656 59.698 59.018 0.041 0.000 1.718 34 C CB -1.298 26.456 27.740 0.023 0.000 2.031 34 C HN 0.689 nan 8.230 nan 0.000 0.480 35 A N 0.553 123.395 122.820 0.036 0.000 1.873 35 A HA -0.241 4.093 4.320 0.025 0.000 0.218 35 A C 2.037 179.657 177.584 0.060 0.000 1.193 35 A CA 2.254 54.314 52.037 0.038 0.000 0.629 35 A CB -0.705 18.308 19.000 0.021 0.000 0.826 35 A HN 0.503 nan 8.150 nan 0.000 0.447 36 I N -0.301 120.321 120.570 0.087 0.000 2.439 36 I HA -0.118 4.067 4.170 0.025 0.000 0.251 36 I C 2.398 178.577 176.117 0.102 0.000 1.139 36 I CA 1.775 63.138 61.300 0.106 0.000 1.438 36 I CB -0.105 37.986 38.000 0.153 0.000 1.085 36 I HN 0.237 nan 8.210 nan 0.000 0.427 37 S N 0.531 116.298 115.700 0.112 0.000 2.368 37 S HA -0.079 4.406 4.470 0.025 0.000 0.224 37 S C 2.046 176.689 174.600 0.072 0.000 1.029 37 S CA 1.574 59.832 58.200 0.096 0.000 0.988 37 S CB -0.445 62.818 63.200 0.105 0.000 0.838 37 S HN 0.436 nan 8.310 nan 0.000 0.462 38 I N 1.549 122.158 120.570 0.064 0.000 2.163 38 I HA -0.212 3.973 4.170 0.025 0.000 0.243 38 I C 2.137 178.285 176.117 0.052 0.000 1.085 38 I CA 1.225 62.557 61.300 0.053 0.000 1.347 38 I CB -0.420 37.607 38.000 0.045 0.000 1.044 38 I HN 0.230 nan 8.210 nan 0.000 0.408 39 L N -0.306 120.950 121.223 0.055 0.000 2.083 39 L HA -0.222 4.133 4.340 0.025 0.000 0.209 39 L C 2.508 179.413 176.870 0.058 0.000 1.083 39 L CA 1.398 56.271 54.840 0.055 0.000 0.752 39 L CB -0.324 41.770 42.059 0.059 0.000 0.899 39 L HN 0.302 nan 8.230 nan 0.000 0.433 40 M N -0.983 118.654 119.600 0.060 0.000 2.619 40 M HA -0.099 4.396 4.480 0.025 0.000 0.251 40 M C 1.310 177.640 176.300 0.050 0.000 1.106 40 M CA 1.174 56.507 55.300 0.055 0.000 1.086 40 M CB 0.008 32.639 32.600 0.051 0.000 1.465 40 M HN 0.117 nan 8.290 nan 0.000 0.506 41 K N -0.192 120.238 120.400 0.050 0.000 2.372 41 K HA 0.074 4.409 4.320 0.025 0.000 0.200 41 K C -0.570 176.056 176.600 0.044 0.000 1.022 41 K CA -0.123 56.192 56.287 0.047 0.000 1.125 41 K CB 0.451 32.981 32.500 0.050 0.000 0.855 41 K HN 0.043 nan 8.250 nan 0.000 0.524 42 D N 1.115 121.541 120.400 0.044 0.000 2.697 42 D HA -0.187 4.468 4.640 0.025 0.000 0.238 42 D C 0.401 176.724 176.300 0.039 0.000 1.152 42 D CA 0.617 54.641 54.000 0.041 0.000 0.666 42 D CB -1.268 39.555 40.800 0.038 0.000 1.037 42 D HN 0.274 nan 8.370 nan 0.000 0.423 43 L N -1.476 119.772 121.223 0.041 0.000 2.298 43 L HA 0.256 4.611 4.340 0.025 0.000 0.209 43 L C 1.407 178.300 176.870 0.038 0.000 1.084 43 L CA 0.937 55.800 54.840 0.040 0.000 0.816 43 L CB 0.030 42.114 42.059 0.041 0.000 0.967 43 L HN 0.244 nan 8.230 nan 0.000 0.460 44 A N 0.114 122.957 122.820 0.038 0.000 2.354 44 A HA 0.425 4.760 4.320 0.025 0.000 0.321 44 A C -0.387 177.221 177.584 0.040 0.000 1.125 44 A CA -0.379 51.681 52.037 0.039 0.000 0.799 44 A CB 0.894 19.917 19.000 0.039 0.000 1.293 44 A HN 0.237 nan 8.150 nan 0.000 0.452 45 D N -0.456 119.971 120.400 0.046 0.000 2.363 45 D HA 0.174 4.829 4.640 0.025 0.000 0.214 45 D C 0.129 176.464 176.300 0.059 0.000 1.093 45 D CA 0.268 54.298 54.000 0.051 0.000 0.837 45 D CB 0.376 41.211 40.800 0.058 0.000 0.948 45 D HN 0.614 nan 8.370 nan 0.000 0.507 46 E N -0.510 119.723 120.200 0.054 0.000 2.422 46 E HA 0.383 4.748 4.350 0.025 0.000 0.289 46 E C -2.269 174.354 176.600 0.039 0.000 0.985 46 E CA -0.865 55.566 56.400 0.051 0.000 0.812 46 E CB 1.378 31.130 29.700 0.088 0.000 1.226 46 E HN 0.024 nan 8.360 nan 0.000 0.419 47 L N 3.518 124.756 121.223 0.024 0.000 2.372 47 L HA 0.818 5.173 4.340 0.025 0.000 0.274 47 L C -1.332 175.538 176.870 0.000 0.000 0.988 47 L CA -0.227 54.623 54.840 0.015 0.000 0.833 47 L CB 1.464 43.531 42.059 0.014 0.000 1.236 47 L HN 0.619 nan 8.230 nan 0.000 0.410 48 A N 6.112 128.929 122.820 -0.005 0.000 2.305 48 A HA 0.817 5.152 4.320 0.025 0.000 0.322 48 A C -1.138 176.417 177.584 -0.047 0.000 1.187 48 A CA -0.517 51.501 52.037 -0.032 0.000 0.825 48 A CB 0.614 19.591 19.000 -0.038 0.000 1.164 48 A HN 0.706 nan 8.150 nan 0.000 0.498 49 L N 2.805 123.987 121.223 -0.069 0.000 2.341 49 L HA 0.743 5.098 4.340 0.025 0.000 0.278 49 L C -0.298 176.495 176.870 -0.128 0.000 1.005 49 L CA -0.899 53.893 54.840 -0.080 0.000 0.818 49 L CB 1.633 43.653 42.059 -0.064 0.000 1.259 49 L HN 0.555 nan 8.230 nan 0.000 0.418 50 V N 2.007 121.830 119.914 -0.152 0.000 2.962 50 V HA 0.741 4.876 4.120 0.025 0.000 0.313 50 V C -1.628 174.382 176.094 -0.140 0.000 1.099 50 V CA -0.017 62.150 62.300 -0.222 0.000 0.971 50 V CB 2.319 33.843 31.823 -0.498 0.000 1.028 50 V HN 0.944 nan 8.190 nan 0.000 0.430 51 D N 1.813 122.143 120.400 -0.118 0.000 2.766 51 D HA 0.146 4.801 4.640 0.025 0.000 0.244 51 D C 0.205 176.479 176.300 -0.043 0.000 1.198 51 D CA 0.273 54.239 54.000 -0.056 0.000 0.739 51 D CB 2.344 43.112 40.800 -0.054 0.000 1.379 51 D HN 0.824 nan 8.370 nan 0.000 0.437 52 V N 0.039 119.943 119.914 -0.017 0.000 3.129 52 V HA 0.289 4.424 4.120 0.025 0.000 0.259 52 V C 1.266 177.342 176.094 -0.030 0.000 1.116 52 V CA 0.538 62.827 62.300 -0.019 0.000 1.127 52 V CB -0.385 31.429 31.823 -0.016 0.000 0.742 52 V HN 0.425 nan 8.190 nan 0.000 0.474 53 M N 1.448 121.028 119.600 -0.033 0.000 2.193 53 M HA 0.219 4.714 4.480 0.025 0.000 0.342 53 M C 1.173 177.449 176.300 -0.039 0.000 1.413 53 M CA 0.221 55.500 55.300 -0.035 0.000 1.191 53 M CB 0.847 33.425 32.600 -0.037 0.000 1.633 53 M HN 0.309 nan 8.290 nan 0.000 0.458 54 E N 1.352 121.530 120.200 -0.036 0.000 2.107 54 E HA -0.179 4.186 4.350 0.025 0.000 0.191 54 E C 0.696 177.273 176.600 -0.038 0.000 0.982 54 E CA 1.101 57.478 56.400 -0.038 0.000 0.809 54 E CB 0.380 30.060 29.700 -0.032 0.000 0.756 54 E HN 0.708 nan 8.360 nan 0.000 0.459 55 D N 0.102 120.482 120.400 -0.034 0.000 2.144 55 D HA -0.079 4.576 4.640 0.025 0.000 0.207 55 D C 1.776 178.055 176.300 -0.036 0.000 0.970 55 D CA 0.602 54.584 54.000 -0.031 0.000 0.853 55 D CB -0.069 40.716 40.800 -0.026 0.000 1.007 55 D HN -0.080 nan 8.370 nan 0.000 0.469 56 K N 0.697 121.075 120.400 -0.038 0.000 2.044 56 K HA -0.174 4.161 4.320 0.025 0.000 0.210 56 K C 2.156 178.728 176.600 -0.047 0.000 1.049 56 K CA 0.818 57.080 56.287 -0.042 0.000 0.927 56 K CB -0.368 32.104 32.500 -0.045 0.000 0.713 56 K HN 0.125 nan 8.250 nan 0.000 0.443 57 L N 1.428 122.621 121.223 -0.050 0.000 2.093 57 L HA -0.113 4.242 4.340 0.025 0.000 0.208 57 L C 2.378 179.213 176.870 -0.058 0.000 1.085 57 L CA 1.787 56.593 54.840 -0.057 0.000 0.755 57 L CB -0.404 41.618 42.059 -0.062 0.000 0.904 57 L HN 0.050 nan 8.230 nan 0.000 0.435 58 K N -0.560 119.808 120.400 -0.054 0.000 2.057 58 K HA -0.109 4.226 4.320 0.025 0.000 0.206 58 K C 1.992 178.554 176.600 -0.063 0.000 1.050 58 K CA 1.295 57.548 56.287 -0.056 0.000 0.935 58 K CB -0.590 31.883 32.500 -0.046 0.000 0.715 58 K HN 0.520 nan 8.250 nan 0.000 0.439 59 G N 1.173 109.941 108.800 -0.054 0.000 2.422 59 G HA2 -0.227 3.748 3.960 0.025 0.000 0.218 59 G HA3 -0.227 3.748 3.960 0.025 0.000 0.218 59 G C 1.250 176.110 174.900 -0.067 0.000 1.146 59 G CA 0.536 45.602 45.100 -0.056 0.000 0.769 59 G HN 0.313 nan 8.290 nan 0.000 0.547 60 E N -0.040 120.126 120.200 -0.058 0.000 2.106 60 E HA -0.078 4.287 4.350 0.025 0.000 0.192 60 E C 2.331 178.892 176.600 -0.065 0.000 0.984 60 E CA 0.492 56.860 56.400 -0.052 0.000 0.806 60 E CB -0.376 29.297 29.700 -0.045 0.000 0.750 60 E HN 0.503 nan 8.360 nan 0.000 0.458 61 M N 0.217 119.772 119.600 -0.075 0.000 2.065 61 M HA -0.186 4.309 4.480 0.025 0.000 0.259 61 M C 2.233 178.457 176.300 -0.126 0.000 1.069 61 M CA 1.570 56.821 55.300 -0.082 0.000 1.110 61 M CB -0.088 32.466 32.600 -0.077 0.000 1.328 61 M HN 0.049 nan 8.290 nan 0.000 0.405 62 M N -0.654 118.835 119.600 -0.184 0.000 2.175 62 M HA -0.187 4.308 4.480 0.025 0.000 0.264 62 M C 1.637 177.617 176.300 -0.533 0.000 1.063 62 M CA 1.471 56.543 55.300 -0.381 0.000 1.119 62 M CB -0.893 31.469 32.600 -0.395 0.000 1.377 62 M HN 0.232 nan 8.290 nan 0.000 0.415 63 D N 1.115 121.355 120.400 -0.267 0.000 2.123 63 D HA -0.110 4.545 4.640 0.025 0.000 0.196 63 D C 1.979 178.250 176.300 -0.047 0.000 0.992 63 D CA 1.305 55.232 54.000 -0.121 0.000 0.833 63 D CB -0.042 40.743 40.800 -0.026 0.000 0.954 63 D HN 0.298 nan 8.370 nan 0.000 0.455 64 L N -0.008 121.186 121.223 -0.048 0.000 2.005 64 L HA -0.173 4.182 4.340 0.025 0.000 0.207 64 L C 2.685 179.566 176.870 0.018 0.000 1.072 64 L CA 1.077 55.921 54.840 0.006 0.000 0.744 64 L CB -0.546 41.514 42.059 0.002 0.000 0.895 64 L HN 0.061 nan 8.230 nan 0.000 0.433 65 Q N -0.610 119.167 119.800 -0.038 0.000 2.152 65 Q HA -0.257 4.098 4.340 0.025 0.000 0.206 65 Q C 2.041 178.106 176.000 0.109 0.000 0.985 65 Q CA 1.781 57.586 55.803 0.003 0.000 0.863 65 Q CB -0.351 28.365 28.738 -0.037 0.000 0.904 65 Q HN 0.639 nan 8.270 nan 0.000 0.422 66 H N -1.204 117.885 119.070 0.030 0.000 2.489 66 H HA -0.068 4.502 4.556 0.024 0.000 0.295 66 H C 1.512 176.888 175.328 0.081 0.000 1.082 66 H CA 0.309 56.383 56.048 0.042 0.000 1.295 66 H CB 0.074 29.866 29.762 0.049 0.000 1.380 66 H HN 0.301 nan 8.280 nan 0.000 0.548 67 G N -0.702 108.237 108.800 0.232 0.000 3.518 67 G HA2 0.005 3.980 3.960 0.025 0.000 0.273 67 G HA3 0.005 3.980 3.960 0.025 0.000 0.273 67 G C 1.059 176.056 174.900 0.161 0.000 1.199 67 G CA -0.163 45.111 45.100 0.289 0.000 0.899 67 G HN 0.178 nan 8.290 nan 0.000 0.533 68 S N 0.409 116.131 115.700 0.037 0.000 2.368 68 S HA -0.142 4.343 4.470 0.025 0.000 0.225 68 S C 2.248 176.773 174.600 -0.124 0.000 1.030 68 S CA 0.821 59.007 58.200 -0.023 0.000 0.999 68 S CB -0.198 62.987 63.200 -0.025 0.000 0.844 68 S HN 0.373 nan 8.310 nan 0.000 0.459 69 L N 1.020 122.052 121.223 -0.318 0.000 2.103 69 L HA -0.145 4.210 4.340 0.025 0.000 0.215 69 L C 1.340 177.927 176.870 -0.472 0.000 1.080 69 L CA 1.895 56.422 54.840 -0.522 0.000 0.764 69 L CB -0.645 40.847 42.059 -0.945 0.000 0.890 69 L HN 0.369 nan 8.230 nan 0.000 0.435 70 F N -2.051 117.910 119.950 0.019 0.000 2.727 70 F HA 0.237 4.774 4.527 0.015 0.000 0.302 70 F C 0.915 176.726 175.800 0.018 0.000 1.097 70 F CA -0.496 57.514 58.000 0.017 0.000 1.330 70 F CB -0.085 38.925 39.000 0.017 0.000 1.084 70 F HN -0.088 nan 8.300 nan 0.000 0.578 71 L N -0.207 121.088 121.223 0.121 0.000 2.299 71 L HA 0.596 4.951 4.340 0.025 0.000 0.268 71 L C 0.697 177.594 176.870 0.045 0.000 1.012 71 L CA -1.044 53.848 54.840 0.088 0.000 0.816 71 L CB 1.121 43.228 42.059 0.081 0.000 1.355 71 L HN -0.193 nan 8.230 nan 0.000 0.457 72 R N -0.026 120.498 120.500 0.040 0.000 2.661 72 R HA 0.271 4.626 4.340 0.025 0.000 0.429 72 R C -1.204 175.111 176.300 0.026 0.000 1.044 72 R CA -0.100 56.016 56.100 0.027 0.000 1.065 72 R CB 0.988 31.306 30.300 0.031 0.000 1.377 72 R HN 0.486 nan 8.270 nan 0.000 0.600 73 T N 2.206 116.775 114.554 0.024 0.000 2.963 73 T HA 0.226 4.591 4.350 0.025 0.000 0.328 73 T C -1.662 173.046 174.700 0.013 0.000 1.048 73 T CA -0.891 61.223 62.100 0.024 0.000 1.033 73 T CB 2.299 71.185 68.868 0.031 0.000 1.010 73 T HN 0.014 nan 8.240 nan 0.000 0.469 74 P HA 0.074 nan 4.420 nan 0.000 0.222 74 P C 0.158 177.445 177.300 -0.022 0.000 1.153 74 P CA 0.565 63.659 63.100 -0.010 0.000 0.798 74 P CB 0.700 32.394 31.700 -0.011 0.000 0.796 75 K N 0.529 120.919 120.400 -0.017 0.000 2.502 75 K HA 0.462 4.797 4.320 0.025 0.000 0.254 75 K C -0.926 175.666 176.600 -0.014 0.000 0.947 75 K CA -0.660 55.608 56.287 -0.032 0.000 0.834 75 K CB 1.188 33.651 32.500 -0.061 0.000 1.112 75 K HN -0.051 nan 8.250 nan 0.000 0.427 76 I N 4.845 125.403 120.570 -0.019 0.000 2.354 76 I HA 0.304 4.489 4.170 0.025 0.000 0.292 76 I C -0.026 176.074 176.117 -0.028 0.000 0.989 76 I CA -0.993 60.297 61.300 -0.017 0.000 1.188 76 I CB 1.702 39.693 38.000 -0.016 0.000 1.342 76 I HN 0.281 nan 8.210 nan 0.000 0.457 77 V N 2.697 122.594 119.914 -0.029 0.000 3.074 77 V HA 0.946 5.081 4.120 0.025 0.000 0.314 77 V C -0.409 175.652 176.094 -0.055 0.000 1.117 77 V CA -0.503 61.772 62.300 -0.041 0.000 1.014 77 V CB 1.984 33.786 31.823 -0.035 0.000 1.057 77 V HN 0.800 nan 8.190 nan 0.000 0.438 78 S N 0.376 116.036 115.700 -0.066 0.000 2.541 78 S HA 1.014 5.499 4.470 0.025 0.000 0.271 78 S C -0.351 174.192 174.600 -0.095 0.000 1.133 78 S CA -0.026 58.123 58.200 -0.084 0.000 0.876 78 S CB 1.407 64.561 63.200 -0.076 0.000 1.105 78 S HN 2.508 nan 8.310 nan 0.000 0.470 79 G N 0.713 109.438 108.800 -0.125 0.000 2.451 79 G HA2 0.421 4.396 3.960 0.025 0.000 0.292 79 G HA3 0.421 4.396 3.960 0.025 0.000 0.292 79 G C -0.480 174.322 174.900 -0.162 0.000 1.427 79 G CA -0.746 44.280 45.100 -0.124 0.000 0.792 79 G HN 0.668 nan 8.290 nan 0.000 0.498 80 K N -0.992 119.340 120.400 -0.114 0.000 2.228 80 K HA 0.009 4.344 4.320 0.025 0.000 0.202 80 K C 0.058 176.604 176.600 -0.091 0.000 1.051 80 K CA 0.442 56.675 56.287 -0.090 0.000 0.960 80 K CB 0.148 32.633 32.500 -0.026 0.000 0.743 80 K HN 0.412 nan 8.250 nan 0.000 0.458 81 D N -0.656 119.689 120.400 -0.092 0.000 2.249 81 D HA -0.000 4.655 4.640 0.025 0.000 0.246 81 D C 0.093 176.281 176.300 -0.188 0.000 1.114 81 D CA -0.148 53.829 54.000 -0.038 0.000 0.854 81 D CB 0.698 41.471 40.800 -0.045 0.000 1.132 81 D HN 0.003 nan 8.370 nan 0.000 0.461 82 Y N 1.430 121.588 120.300 -0.237 0.000 2.578 82 Y HA -0.104 4.461 4.550 0.025 0.000 0.297 82 Y C 2.503 177.897 175.900 -0.843 0.000 1.176 82 Y CA 0.632 58.509 58.100 -0.371 0.000 1.315 82 Y CB -0.151 38.190 38.460 -0.199 0.000 1.031 82 Y HN 0.433 nan 8.280 nan 0.000 0.524 83 S N -0.332 114.815 115.700 -0.921 0.000 2.400 83 S HA -0.191 4.294 4.470 0.025 0.000 0.232 83 S C 2.101 176.481 174.600 -0.368 0.000 1.025 83 S CA 1.379 59.019 58.200 -0.935 0.000 0.993 83 S CB -1.274 61.660 63.200 -0.444 0.000 0.808 83 S HN 0.358 nan 8.310 nan 0.000 0.478 84 V N -0.619 119.142 119.914 -0.254 0.000 2.828 84 V HA -0.033 4.102 4.120 0.025 0.000 0.260 84 V C 2.009 178.039 176.094 -0.106 0.000 1.101 84 V CA 2.070 64.285 62.300 -0.141 0.000 1.123 84 V CB -1.793 29.951 31.823 -0.131 0.000 0.704 84 V HN 0.547 nan 8.190 nan 0.000 0.493 85 T N 0.707 115.178 114.554 -0.137 0.000 3.081 85 T HA 0.456 4.821 4.350 0.025 0.000 0.250 85 T C 1.052 175.782 174.700 0.049 0.000 1.100 85 T CA 0.577 62.656 62.100 -0.034 0.000 1.038 85 T CB -0.282 68.596 68.868 0.016 0.000 0.962 85 T HN 0.838 nan 8.240 nan 0.000 0.516 86 A N 1.813 124.660 122.820 0.045 0.000 2.565 86 A HA 0.256 4.591 4.320 0.025 0.000 0.237 86 A C 0.743 178.390 177.584 0.105 0.000 1.053 86 A CA 0.099 52.224 52.037 0.145 0.000 0.755 86 A CB -0.571 18.520 19.000 0.152 0.000 0.980 86 A HN 0.659 nan 8.150 nan 0.000 0.506 87 N N -0.066 118.705 118.700 0.118 0.000 2.815 87 N HA -0.140 4.615 4.740 0.025 0.000 0.249 87 N C -0.400 175.154 175.510 0.072 0.000 1.114 87 N CA 0.793 53.892 53.050 0.082 0.000 0.717 87 N CB -1.338 37.174 38.487 0.041 0.000 1.074 87 N HN 0.626 nan 8.380 nan 0.000 0.555 88 S N 0.133 115.886 115.700 0.088 0.000 2.584 88 S HA 0.219 4.704 4.470 0.025 0.000 0.273 88 S C 1.326 175.973 174.600 0.079 0.000 1.311 88 S CA -0.674 57.572 58.200 0.076 0.000 1.034 88 S CB 1.624 64.872 63.200 0.079 0.000 0.939 88 S HN 0.142 nan 8.310 nan 0.000 0.513 89 K N 0.136 120.574 120.400 0.063 0.000 2.243 89 K HA 0.158 4.493 4.320 0.025 0.000 0.201 89 K C -0.149 176.491 176.600 0.068 0.000 1.051 89 K CA 0.459 56.782 56.287 0.060 0.000 0.970 89 K CB -0.117 32.409 32.500 0.043 0.000 0.755 89 K HN 0.379 nan 8.250 nan 0.000 0.465 90 L N 0.348 121.612 121.223 0.068 0.000 2.493 90 L HA 0.340 4.695 4.340 0.025 0.000 0.265 90 L C -1.671 175.240 176.870 0.068 0.000 0.954 90 L CA -0.773 54.108 54.840 0.069 0.000 0.844 90 L CB 2.405 44.495 42.059 0.052 0.000 1.302 90 L HN -0.286 nan 8.230 nan 0.000 0.405 91 V N 6.114 126.072 119.914 0.075 0.000 2.531 91 V HA 0.562 4.697 4.120 0.025 0.000 0.301 91 V C -0.315 175.804 176.094 0.041 0.000 1.034 91 V CA -0.390 61.946 62.300 0.061 0.000 0.865 91 V CB 1.776 33.644 31.823 0.074 0.000 0.995 91 V HN 0.625 nan 8.190 nan 0.000 0.424 92 I N 5.656 126.242 120.570 0.026 0.000 2.389 92 I HA 0.473 4.658 4.170 0.025 0.000 0.288 92 I C -0.729 175.390 176.117 0.002 0.000 0.999 92 I CA -0.535 60.776 61.300 0.018 0.000 1.129 92 I CB 1.720 39.732 38.000 0.019 0.000 1.288 92 I HN 0.365 nan 8.210 nan 0.000 0.444 93 I N 5.474 126.038 120.570 -0.010 0.000 2.321 93 I HA 0.248 4.433 4.170 0.025 0.000 0.291 93 I C 0.921 177.049 176.117 0.018 0.000 0.998 93 I CA -0.196 61.084 61.300 -0.034 0.000 1.227 93 I CB 1.041 38.954 38.000 -0.145 0.000 1.368 93 I HN 0.643 nan 8.210 nan 0.000 0.466 94 T N 1.132 115.699 114.554 0.022 0.000 3.231 94 T HA 0.546 4.911 4.350 0.025 0.000 0.292 94 T C 0.334 175.065 174.700 0.053 0.000 1.001 94 T CA -0.374 61.749 62.100 0.039 0.000 0.920 94 T CB 0.303 69.178 68.868 0.012 0.000 1.140 94 T HN 0.598 nan 8.240 nan 0.000 0.525 95 A N 0.116 122.980 122.820 0.074 0.000 2.306 95 A HA 1.006 5.341 4.320 0.025 0.000 0.330 95 A C 0.522 178.220 177.584 0.190 0.000 1.146 95 A CA -0.250 51.845 52.037 0.096 0.000 0.827 95 A CB 0.976 20.021 19.000 0.075 0.000 1.178 95 A HN 1.031 nan 8.150 nan 0.000 0.490 96 G N -1.377 107.511 108.800 0.147 0.000 2.342 96 G HA2 0.662 4.637 3.960 0.025 0.000 0.297 96 G HA3 0.662 4.637 3.960 0.025 0.000 0.297 96 G C -0.798 174.147 174.900 0.075 0.000 1.313 96 G CA 0.030 45.218 45.100 0.147 0.000 0.830 96 G HN 1.674 nan 8.290 nan 0.000 0.506 97 A N 0.019 122.866 122.820 0.044 0.000 2.331 97 A HA 0.783 5.118 4.320 0.025 0.000 0.283 97 A C 0.675 178.264 177.584 0.009 0.000 1.142 97 A CA -0.262 51.786 52.037 0.020 0.000 0.812 97 A CB 0.682 19.684 19.000 0.003 0.000 1.074 97 A HN 0.835 nan 8.150 nan 0.000 0.497 98 R N 0.818 121.319 120.500 0.002 0.000 2.817 98 R HA 0.059 4.414 4.340 0.025 0.000 0.264 98 R C 0.416 176.714 176.300 -0.003 0.000 1.009 98 R CA 0.611 56.710 56.100 -0.003 0.000 1.133 98 R CB 0.182 30.477 30.300 -0.008 0.000 1.013 98 R HN 0.829 nan 8.270 nan 0.000 0.453 99 Q N 1.304 121.103 119.800 -0.001 0.000 2.261 99 Q HA 0.083 4.438 4.340 0.025 0.000 0.252 99 Q C -0.928 175.070 176.000 -0.002 0.000 0.915 99 Q CA -0.233 55.571 55.803 0.001 0.000 0.915 99 Q CB 1.146 29.889 28.738 0.008 0.000 1.204 99 Q HN 0.397 nan 8.270 nan 0.000 0.421 100 Q N 3.557 123.354 119.800 -0.005 0.000 2.508 100 Q HA 0.151 4.506 4.340 0.025 0.000 0.247 100 Q C -0.994 175.003 176.000 -0.005 0.000 1.047 100 Q CA -0.263 55.536 55.803 -0.007 0.000 0.783 100 Q CB 0.992 29.722 28.738 -0.012 0.000 1.172 100 Q HN 0.693 nan 8.270 nan 0.000 0.515 101 E N 0.199 120.398 120.200 -0.002 0.000 2.436 101 E HA -0.003 4.362 4.350 0.025 0.000 0.262 101 E C 0.663 177.262 176.600 -0.002 0.000 1.063 101 E CA 0.835 57.235 56.400 0.001 0.000 0.944 101 E CB 0.519 30.222 29.700 0.004 0.000 0.950 101 E HN 0.878 nan 8.360 nan 0.000 0.444 102 G N 2.215 111.015 108.800 -0.001 0.000 2.361 102 G HA2 -0.301 3.674 3.960 0.025 0.000 0.294 102 G HA3 -0.301 3.674 3.960 0.025 0.000 0.294 102 G C 0.045 174.941 174.900 -0.006 0.000 1.004 102 G CA 1.222 46.321 45.100 -0.003 0.000 0.870 102 G HN 0.420 nan 8.290 nan 0.000 0.510 103 E N 0.241 120.436 120.200 -0.008 0.000 2.199 103 E HA 0.606 4.971 4.350 0.025 0.000 0.265 103 E C 0.306 176.898 176.600 -0.015 0.000 0.882 103 E CA -0.318 56.074 56.400 -0.012 0.000 0.759 103 E CB 1.057 30.748 29.700 -0.014 0.000 1.148 103 E HN 0.324 nan 8.360 nan 0.000 0.412 104 S N 3.736 119.426 115.700 -0.017 0.000 2.806 104 S HA -0.148 4.337 4.470 0.025 0.000 0.334 104 S C 0.614 175.201 174.600 -0.023 0.000 1.226 104 S CA 0.206 58.395 58.200 -0.020 0.000 1.017 104 S CB 0.195 63.381 63.200 -0.023 0.000 0.712 104 S HN 0.517 nan 8.310 nan 0.000 0.491 105 R N 4.043 124.531 120.500 -0.021 0.000 3.907 105 R HA 0.189 4.543 4.340 0.025 0.000 0.241 105 R C 0.685 176.966 176.300 -0.032 0.000 1.784 105 R CA 0.135 56.221 56.100 -0.023 0.000 1.509 105 R CB -0.857 29.434 30.300 -0.016 0.000 1.275 105 R HN 0.751 nan 8.270 nan 0.000 0.642 106 L N -0.718 120.483 121.223 -0.038 0.000 3.467 106 L HA 0.084 4.439 4.340 0.025 0.000 0.315 106 L C 1.530 178.365 176.870 -0.059 0.000 1.184 106 L CA 0.072 54.882 54.840 -0.051 0.000 1.124 106 L CB 0.007 42.036 42.059 -0.050 0.000 1.585 106 L HN 0.099 nan 8.230 nan 0.000 0.617 107 N N 1.198 119.869 118.700 -0.049 0.000 2.135 107 N HA -0.199 4.556 4.740 0.025 0.000 0.186 107 N C 1.824 177.300 175.510 -0.058 0.000 1.027 107 N CA 2.123 55.142 53.050 -0.052 0.000 0.849 107 N CB -0.391 38.073 38.487 -0.039 0.000 1.002 107 N HN 0.400 nan 8.380 nan 0.000 0.425 108 L N 1.623 122.816 121.223 -0.049 0.000 1.944 108 L HA -0.154 4.201 4.340 0.025 0.000 0.218 108 L C 2.350 179.176 176.870 -0.074 0.000 1.075 108 L CA 1.772 56.582 54.840 -0.050 0.000 0.767 108 L CB -1.275 40.763 42.059 -0.036 0.000 0.890 108 L HN 0.031 nan 8.230 nan 0.000 0.434 109 V N -0.065 119.800 119.914 -0.082 0.000 2.220 109 V HA -0.418 3.717 4.120 0.025 0.000 0.250 109 V C 2.722 178.724 176.094 -0.154 0.000 1.056 109 V CA 2.405 64.634 62.300 -0.118 0.000 1.016 109 V CB -1.050 30.714 31.823 -0.099 0.000 0.639 109 V HN 0.773 nan 8.190 nan 0.000 0.446 110 Q N -0.464 119.251 119.800 -0.142 0.000 2.376 110 Q HA -0.253 4.102 4.340 0.025 0.000 0.211 110 Q C 2.020 177.938 176.000 -0.137 0.000 0.986 110 Q CA 1.909 57.613 55.803 -0.165 0.000 0.886 110 Q CB -0.227 28.428 28.738 -0.138 0.000 0.927 110 Q HN 0.543 nan 8.270 nan 0.000 0.457 111 R N -0.354 120.083 120.500 -0.105 0.000 2.055 111 R HA 0.067 4.422 4.340 0.025 0.000 0.226 111 R C 1.826 178.081 176.300 -0.075 0.000 1.135 111 R CA 1.605 57.661 56.100 -0.073 0.000 0.959 111 R CB -0.139 30.129 30.300 -0.053 0.000 0.854 111 R HN 0.398 nan 8.270 nan 0.000 0.431 112 N N 0.075 118.707 118.700 -0.113 0.000 2.149 112 N HA -0.166 4.589 4.740 0.025 0.000 0.188 112 N C 1.706 177.086 175.510 -0.218 0.000 1.019 112 N CA 1.602 54.557 53.050 -0.159 0.000 0.857 112 N CB -0.166 38.139 38.487 -0.303 0.000 0.997 112 N HN 0.061 nan 8.380 nan 0.000 0.426 113 V N 1.932 121.697 119.914 -0.248 0.000 2.453 113 V HA -0.216 3.919 4.120 0.025 0.000 0.252 113 V C 1.728 177.787 176.094 -0.058 0.000 1.068 113 V CA 1.521 63.681 62.300 -0.234 0.000 1.070 113 V CB -0.525 31.090 31.823 -0.347 0.000 0.664 113 V HN 0.295 nan 8.190 nan 0.000 0.461 114 N N -0.532 118.147 118.700 -0.033 0.000 2.376 114 N HA 0.059 4.814 4.740 0.025 0.000 0.177 114 N C 1.596 177.170 175.510 0.106 0.000 1.024 114 N CA 0.755 53.816 53.050 0.018 0.000 0.893 114 N CB -0.050 38.431 38.487 -0.011 0.000 0.980 114 N HN 0.337 nan 8.380 nan 0.000 0.439 115 I N -0.313 120.350 120.570 0.154 0.000 2.286 115 I HA -0.144 4.041 4.170 0.025 0.000 0.245 115 I C 1.421 177.753 176.117 0.358 0.000 1.104 115 I CA 0.934 62.382 61.300 0.246 0.000 1.397 115 I CB -0.870 37.298 38.000 0.280 0.000 1.072 115 I HN -0.014 nan 8.210 nan 0.000 0.417 116 F N 2.040 122.014 119.950 0.038 0.000 2.186 116 F HA -0.110 4.432 4.527 0.025 0.000 0.299 116 F C 2.441 178.247 175.800 0.010 0.000 1.090 116 F CA 1.056 59.068 58.000 0.019 0.000 1.307 116 F CB -0.844 38.159 39.000 0.004 0.000 1.019 116 F HN 0.063 nan 8.300 nan 0.000 0.489 117 K N -1.176 119.356 120.400 0.220 0.000 2.360 117 K HA -0.205 4.130 4.320 0.025 0.000 0.201 117 K C 1.893 178.558 176.600 0.109 0.000 1.046 117 K CA 1.239 57.602 56.287 0.127 0.000 0.940 117 K CB -0.396 32.164 32.500 0.100 0.000 0.748 117 K HN 0.268 nan 8.250 nan 0.000 0.465 118 F N 0.948 120.894 119.950 -0.008 0.000 2.343 118 F HA 0.100 4.642 4.527 0.025 0.000 0.286 118 F C 1.819 177.524 175.800 -0.159 0.000 1.057 118 F CA 0.325 58.290 58.000 -0.058 0.000 1.365 118 F CB 0.046 39.035 39.000 -0.018 0.000 1.114 118 F HN -0.197 nan 8.300 nan 0.000 0.545 119 I N 0.387 120.895 120.570 -0.102 0.000 2.127 119 I HA -0.327 3.858 4.170 0.025 0.000 0.241 119 I C 2.253 178.066 176.117 -0.507 0.000 1.075 119 I CA 1.133 62.238 61.300 -0.325 0.000 1.334 119 I CB -0.516 37.371 38.000 -0.187 0.000 1.040 119 I HN 0.138 nan 8.210 nan 0.000 0.405 120 I N 0.783 121.137 120.570 -0.361 0.000 2.202 120 I HA -0.127 4.058 4.170 0.025 0.000 0.242 120 I C -0.124 175.773 176.117 -0.367 0.000 1.091 120 I CA 1.692 62.785 61.300 -0.345 0.000 1.368 120 I CB -2.769 35.086 38.000 -0.242 0.000 1.058 120 I HN 0.085 nan 8.210 nan 0.000 0.410 121 P HA -0.130 nan 4.420 nan 0.000 0.217 121 P C 1.392 178.461 177.300 -0.384 0.000 1.148 121 P CA 1.514 64.416 63.100 -0.331 0.000 0.828 121 P CB -0.097 31.436 31.700 -0.279 0.000 0.783 122 N N -0.933 117.423 118.700 -0.573 0.000 2.207 122 N HA -0.083 4.672 4.740 0.025 0.000 0.182 122 N C 1.776 177.093 175.510 -0.321 0.000 1.020 122 N CA 0.956 53.677 53.050 -0.550 0.000 0.858 122 N CB -0.468 37.334 38.487 -1.143 0.000 0.991 122 N HN 0.028 nan 8.380 nan 0.000 0.427 123 V N 1.506 121.175 119.914 -0.408 0.000 2.343 123 V HA -0.134 4.001 4.120 0.025 0.000 0.247 123 V C 2.248 178.333 176.094 -0.016 0.000 1.051 123 V CA 1.888 64.139 62.300 -0.080 0.000 1.036 123 V CB -0.714 31.093 31.823 -0.027 0.000 0.654 123 V HN 0.207 nan 8.190 nan 0.000 0.451 124 V N -0.785 119.050 119.914 -0.133 0.000 2.970 124 V HA -0.098 4.037 4.120 0.025 0.000 0.260 124 V C 2.474 178.536 176.094 -0.054 0.000 1.100 124 V CA 2.335 64.597 62.300 -0.064 0.000 1.122 124 V CB -1.005 30.654 31.823 -0.275 0.000 0.721 124 V HN 0.671 nan 8.190 nan 0.000 0.483 125 K N -0.775 119.541 120.400 -0.140 0.000 2.103 125 K HA -0.099 4.236 4.320 0.025 0.000 0.204 125 K C 1.929 178.338 176.600 -0.318 0.000 1.052 125 K CA 1.892 58.022 56.287 -0.262 0.000 0.945 125 K CB -0.231 32.010 32.500 -0.431 0.000 0.722 125 K HN 0.655 nan 8.250 nan 0.000 0.443 126 Y N 0.098 120.386 120.300 -0.020 0.000 2.397 126 Y HA 0.091 4.656 4.550 0.025 0.000 0.292 126 Y C 0.924 176.843 175.900 0.032 0.000 1.115 126 Y CA 0.317 58.427 58.100 0.016 0.000 1.208 126 Y CB 0.686 39.173 38.460 0.045 0.000 1.046 126 Y HN -0.149 nan 8.280 nan 0.000 0.552 127 S N 1.818 117.623 115.700 0.174 0.000 2.217 127 S HA 0.188 4.673 4.470 0.025 0.000 0.168 127 S C -2.033 172.640 174.600 0.123 0.000 1.526 127 S CA -1.064 57.220 58.200 0.140 0.000 1.150 127 S CB 0.524 63.816 63.200 0.154 0.000 1.158 127 S HN 0.106 nan 8.310 nan 0.000 0.473 128 P HA -0.164 nan 4.420 nan 0.000 0.216 128 P C 0.750 177.903 177.300 -0.245 0.000 1.150 128 P CA 1.404 64.452 63.100 -0.087 0.000 0.843 128 P CB -0.020 31.502 31.700 -0.297 0.000 0.787 129 H N -1.290 117.762 119.070 -0.030 0.000 2.526 129 H HA 0.101 4.672 4.556 0.025 0.000 0.274 129 H C 1.271 176.533 175.328 -0.110 0.000 0.999 129 H CA -0.222 55.755 56.048 -0.119 0.000 1.157 129 H CB -0.599 29.122 29.762 -0.069 0.000 1.407 129 H HN 0.271 nan 8.280 nan 0.000 0.568 130 C N 0.543 119.881 119.300 0.063 0.000 2.641 130 C HA 0.589 5.064 4.460 0.025 0.000 0.318 130 C C 0.471 175.525 174.990 0.107 0.000 1.490 130 C CA -0.723 58.364 59.018 0.115 0.000 2.260 130 C CB 0.753 28.595 27.740 0.171 0.000 2.103 130 C HN 0.291 nan 8.230 nan 0.000 0.641 131 K N 0.225 120.712 120.400 0.145 0.000 2.443 131 K HA 0.721 5.056 4.320 0.025 0.000 0.252 131 K C -1.371 175.335 176.600 0.177 0.000 0.933 131 K CA -0.291 56.088 56.287 0.153 0.000 0.792 131 K CB 1.254 33.809 32.500 0.093 0.000 1.185 131 K HN 0.788 nan 8.250 nan 0.000 0.425 132 L N 4.643 125.992 121.223 0.210 0.000 2.317 132 L HA 0.531 4.886 4.340 0.025 0.000 0.281 132 L C -0.755 176.182 176.870 0.111 0.000 1.024 132 L CA -0.969 53.957 54.840 0.143 0.000 0.810 132 L CB 1.391 43.529 42.059 0.130 0.000 1.240 132 L HN 0.483 nan 8.230 nan 0.000 0.427 133 L N 4.101 125.367 121.223 0.071 0.000 2.342 133 L HA 0.488 4.843 4.340 0.025 0.000 0.276 133 L C -0.863 176.036 176.870 0.048 0.000 0.997 133 L CA -0.637 54.239 54.840 0.059 0.000 0.838 133 L CB 1.849 43.932 42.059 0.040 0.000 1.224 133 L HN 0.298 nan 8.230 nan 0.000 0.416 134 V N 6.024 125.974 119.914 0.060 0.000 2.432 134 V HA 0.163 4.298 4.120 0.025 0.000 0.275 134 V C 0.766 176.895 176.094 0.058 0.000 1.043 134 V CA -0.155 62.189 62.300 0.074 0.000 0.925 134 V CB 1.504 33.395 31.823 0.113 0.000 0.985 134 V HN 0.701 nan 8.190 nan 0.000 0.466 135 V N 2.423 122.374 119.914 0.061 0.000 3.359 135 V HA 0.052 4.187 4.120 0.025 0.000 0.245 135 V C 1.089 177.215 176.094 0.054 0.000 1.247 135 V CA 0.198 62.517 62.300 0.031 0.000 1.145 135 V CB 0.384 32.219 31.823 0.020 0.000 0.906 135 V HN 0.820 nan 8.190 nan 0.000 0.464 136 S N 2.474 118.241 115.700 0.111 0.000 2.571 136 S HA 0.007 4.492 4.470 0.025 0.000 0.298 136 S C 0.103 174.758 174.600 0.092 0.000 1.280 136 S CA 0.313 58.590 58.200 0.129 0.000 1.052 136 S CB -0.004 63.346 63.200 0.250 0.000 0.799 136 S HN 0.497 nan 8.310 nan 0.000 0.501 137 N N 2.611 121.355 118.700 0.074 0.000 2.492 137 N HA 0.379 5.134 4.740 0.025 0.000 0.289 137 N C -2.684 172.841 175.510 0.024 0.000 1.133 137 N CA -1.587 51.505 53.050 0.069 0.000 0.961 137 N CB 0.853 39.396 38.487 0.094 0.000 1.186 137 N HN 0.343 nan 8.380 nan 0.000 0.493 138 P HA 0.018 nan 4.420 nan 0.000 0.275 138 P C 1.023 178.355 177.300 0.054 0.000 1.276 138 P CA -0.120 63.010 63.100 0.050 0.000 0.782 138 P CB 0.925 32.642 31.700 0.028 0.000 0.851 139 V N 3.470 123.441 119.914 0.094 0.000 2.407 139 V HA -0.202 3.933 4.120 0.025 0.000 0.248 139 V C 1.513 177.641 176.094 0.056 0.000 1.055 139 V CA 2.084 64.422 62.300 0.064 0.000 1.049 139 V CB -0.507 31.327 31.823 0.018 0.000 0.662 139 V HN 0.389 nan 8.190 nan 0.000 0.455 140 D N -0.158 120.296 120.400 0.091 0.000 2.123 140 D HA -0.085 4.570 4.640 0.025 0.000 0.200 140 D C 2.069 178.425 176.300 0.093 0.000 0.976 140 D CA 1.680 55.747 54.000 0.113 0.000 0.831 140 D CB -0.033 40.860 40.800 0.155 0.000 0.974 140 D HN 0.502 nan 8.370 nan 0.000 0.469 141 I N 0.965 121.589 120.570 0.090 0.000 2.226 141 I HA -0.211 3.974 4.170 0.025 0.000 0.245 141 I C 2.442 178.619 176.117 0.099 0.000 1.100 141 I CA 0.764 62.137 61.300 0.120 0.000 1.374 141 I CB 0.002 38.041 38.000 0.066 0.000 1.057 141 I HN -0.058 nan 8.210 nan 0.000 0.413 142 L N -0.419 120.797 121.223 -0.011 0.000 2.313 142 L HA -0.123 4.232 4.340 0.025 0.000 0.214 142 L C 2.402 179.278 176.870 0.011 0.000 1.119 142 L CA 1.031 55.806 54.840 -0.108 0.000 0.809 142 L CB -0.689 41.251 42.059 -0.198 0.000 0.933 142 L HN 0.272 nan 8.230 nan 0.000 0.449 143 T N -1.156 113.351 114.554 -0.079 0.000 2.777 143 T HA -0.225 4.140 4.350 0.025 0.000 0.266 143 T C 1.670 176.034 174.700 -0.560 0.000 1.040 143 T CA 1.133 63.062 62.100 -0.285 0.000 1.141 143 T CB -0.309 68.293 68.868 -0.443 0.000 0.868 143 T HN 0.298 nan 8.240 nan 0.000 0.444 144 Y N 2.200 122.111 120.300 -0.649 0.000 2.128 144 Y HA -0.185 4.380 4.550 0.025 0.000 0.284 144 Y C 2.259 178.248 175.900 0.149 0.000 1.154 144 Y CA 0.793 58.757 58.100 -0.225 0.000 1.149 144 Y CB -0.827 37.715 38.460 0.137 0.000 0.976 144 Y HN -0.028 nan 8.280 nan 0.000 0.505 145 V N 0.544 120.467 119.914 0.015 0.000 2.392 145 V HA -0.345 3.790 4.120 0.025 0.000 0.249 145 V C 2.648 178.816 176.094 0.123 0.000 1.059 145 V CA 1.881 64.252 62.300 0.120 0.000 1.051 145 V CB -1.524 30.374 31.823 0.126 0.000 0.658 145 V HN 0.607 nan 8.190 nan 0.000 0.455 146 A N -1.307 121.608 122.820 0.159 0.000 1.929 146 A HA -0.222 4.113 4.320 0.025 0.000 0.216 146 A C 1.905 179.511 177.584 0.037 0.000 1.176 146 A CA 1.504 53.618 52.037 0.128 0.000 0.628 146 A CB -0.740 18.343 19.000 0.138 0.000 0.816 146 A HN 0.709 nan 8.150 nan 0.000 0.444 147 W N 1.312 122.531 121.300 -0.135 0.000 2.353 147 W HA -0.164 4.511 4.660 0.025 0.000 0.319 147 W C 1.928 178.361 176.519 -0.143 0.000 1.207 147 W CA 2.100 59.420 57.345 -0.041 0.000 1.291 147 W CB -0.124 29.439 29.460 0.172 0.000 1.159 147 W HN 0.080 nan 8.180 nan 0.000 0.478 148 K N 0.465 120.673 120.400 -0.319 0.000 2.015 148 K HA -0.224 4.111 4.320 0.025 0.000 0.216 148 K C 2.066 178.392 176.600 -0.456 0.000 1.052 148 K CA 2.403 58.314 56.287 -0.627 0.000 0.937 148 K CB -1.429 30.492 32.500 -0.965 0.000 0.719 148 K HN 0.365 nan 8.250 nan 0.000 0.446 149 I N 1.313 121.726 120.570 -0.260 0.000 2.315 149 I HA -0.247 3.938 4.170 0.025 0.000 0.248 149 I C 2.382 178.350 176.117 -0.247 0.000 1.117 149 I CA 1.401 62.601 61.300 -0.167 0.000 1.404 149 I CB -0.308 37.686 38.000 -0.009 0.000 1.071 149 I HN 0.182 nan 8.210 nan 0.000 0.419 150 S N 0.383 115.890 115.700 -0.321 0.000 2.428 150 S HA 0.004 4.489 4.470 0.025 0.000 0.230 150 S C 1.888 176.249 174.600 -0.397 0.000 1.014 150 S CA 0.660 58.559 58.200 -0.501 0.000 0.957 150 S CB -0.239 62.463 63.200 -0.830 0.000 0.784 150 S HN 0.586 nan 8.310 nan 0.000 0.499 151 G N 0.745 109.344 108.800 -0.334 0.000 2.166 151 G HA2 -0.282 3.693 3.960 0.025 0.000 0.260 151 G HA3 -0.282 3.693 3.960 0.025 0.000 0.260 151 G C 0.070 174.945 174.900 -0.041 0.000 0.986 151 G CA 0.217 45.163 45.100 -0.256 0.000 0.683 151 G HN 0.587 nan 8.290 nan 0.000 0.527 152 F N 1.731 121.613 119.950 -0.113 0.000 2.496 152 F HA 0.266 4.807 4.527 0.024 0.000 0.344 152 F C -0.565 175.319 175.800 0.140 0.000 1.155 152 F CA -1.826 56.190 58.000 0.026 0.000 1.302 152 F CB 0.664 39.726 39.000 0.104 0.000 1.159 152 F HN -0.018 nan 8.300 nan 0.000 0.595 153 P HA 0.022 nan 4.420 nan 0.000 0.272 153 P C -0.465 177.106 177.300 0.451 0.000 1.240 153 P CA -0.292 63.008 63.100 0.334 0.000 0.791 153 P CB 0.614 32.412 31.700 0.165 0.000 0.978 154 K N 1.080 121.736 120.400 0.426 0.000 2.283 154 K HA -0.107 4.228 4.320 0.025 0.000 0.202 154 K C 1.330 178.014 176.600 0.139 0.000 1.048 154 K CA 1.174 57.601 56.287 0.233 0.000 0.948 154 K CB -0.660 31.807 32.500 -0.056 0.000 0.742 154 K HN 0.367 nan 8.250 nan 0.000 0.458 155 N N 1.599 120.373 118.700 0.122 0.000 2.453 155 N HA -0.164 4.591 4.740 0.025 0.000 0.183 155 N C 1.128 176.705 175.510 0.112 0.000 1.041 155 N CA 0.729 53.830 53.050 0.084 0.000 0.900 155 N CB -0.080 38.441 38.487 0.057 0.000 0.961 155 N HN 0.246 nan 8.380 nan 0.000 0.443 156 R N 0.433 121.030 120.500 0.162 0.000 2.427 156 R HA 0.296 4.651 4.340 0.025 0.000 0.262 156 R C -0.619 175.857 176.300 0.294 0.000 0.943 156 R CA -0.052 56.150 56.100 0.170 0.000 1.081 156 R CB 0.817 31.154 30.300 0.061 0.000 1.166 156 R HN 0.014 nan 8.270 nan 0.000 0.534 157 V N 1.912 122.017 119.914 0.318 0.000 2.482 157 V HA 0.412 4.547 4.120 0.025 0.000 0.295 157 V C -0.538 175.738 176.094 0.303 0.000 1.026 157 V CA -0.684 61.821 62.300 0.341 0.000 0.856 157 V CB 2.017 34.118 31.823 0.463 0.000 1.001 157 V HN 0.060 nan 8.190 nan 0.000 0.424 158 I N 3.366 124.063 120.570 0.212 0.000 2.509 158 I HA 0.742 4.927 4.170 0.025 0.000 0.293 158 I C 0.700 176.899 176.117 0.137 0.000 1.020 158 I CA -0.252 61.154 61.300 0.176 0.000 1.088 158 I CB 2.213 40.280 38.000 0.113 0.000 1.267 158 I HN 0.676 nan 8.210 nan 0.000 0.430 159 G N 1.959 110.849 108.800 0.148 0.000 2.371 159 G HA2 0.381 4.356 3.960 0.025 0.000 0.326 159 G HA3 0.381 4.356 3.960 0.025 0.000 0.326 159 G C 0.807 175.743 174.900 0.061 0.000 1.127 159 G CA -0.119 45.035 45.100 0.090 0.000 0.885 159 G HN 0.723 nan 8.290 nan 0.000 0.477 160 S N 1.648 117.358 115.700 0.017 0.000 2.400 160 S HA 0.091 4.576 4.470 0.025 0.000 0.232 160 S C 2.032 176.618 174.600 -0.022 0.000 1.025 160 S CA 1.201 59.394 58.200 -0.012 0.000 0.993 160 S CB -0.785 62.390 63.200 -0.043 0.000 0.808 160 S HN 2.293 nan 8.310 nan 0.000 0.478 161 G N 0.810 109.583 108.800 -0.045 0.000 2.611 161 G HA2 -0.358 3.617 3.960 0.025 0.000 0.301 161 G HA3 -0.358 3.617 3.960 0.025 0.000 0.301 161 G C 0.597 175.504 174.900 0.011 0.000 1.233 161 G CA 0.291 45.393 45.100 0.003 0.000 0.993 161 G HN 0.943 nan 8.290 nan 0.000 0.553 162 C N 1.190 120.557 119.300 0.112 0.000 2.480 162 C HA 0.314 4.789 4.460 0.025 0.000 0.317 162 C C 2.195 177.256 174.990 0.119 0.000 1.300 162 C CA 0.351 59.467 59.018 0.162 0.000 1.706 162 C CB -1.756 26.078 27.740 0.158 0.000 1.840 162 C HN 0.688 nan 8.230 nan 0.000 0.596 163 N N 1.568 120.319 118.700 0.085 0.000 2.084 163 N HA -0.120 4.635 4.740 0.025 0.000 0.190 163 N C 1.559 177.113 175.510 0.075 0.000 1.030 163 N CA 1.359 54.462 53.050 0.088 0.000 0.849 163 N CB -0.157 38.379 38.487 0.082 0.000 1.012 163 N HN 0.397 nan 8.380 nan 0.000 0.423 164 L N 0.665 121.933 121.223 0.074 0.000 2.109 164 L HA 0.018 4.373 4.340 0.025 0.000 0.207 164 L C 1.041 177.985 176.870 0.124 0.000 1.086 164 L CA 1.687 56.580 54.840 0.089 0.000 0.760 164 L CB -0.883 41.226 42.059 0.083 0.000 0.910 164 L HN 0.106 nan 8.230 nan 0.000 0.437 165 D N -0.809 119.693 120.400 0.169 0.000 2.158 165 D HA -0.185 4.470 4.640 0.025 0.000 0.197 165 D C 2.164 178.564 176.300 0.167 0.000 0.995 165 D CA 1.677 55.784 54.000 0.178 0.000 0.846 165 D CB -0.158 40.759 40.800 0.195 0.000 0.941 165 D HN 0.350 nan 8.370 nan 0.000 0.456 166 S N -0.059 115.703 115.700 0.103 0.000 2.414 166 S HA 0.055 4.540 4.470 0.025 0.000 0.227 166 S C 2.063 176.703 174.600 0.066 0.000 1.022 166 S CA 0.605 58.832 58.200 0.045 0.000 0.958 166 S CB -0.096 63.025 63.200 -0.132 0.000 0.797 166 S HN 0.367 nan 8.310 nan 0.000 0.493 167 A N 2.394 125.250 122.820 0.060 0.000 1.898 167 A HA -0.061 4.274 4.320 0.025 0.000 0.216 167 A C 2.172 179.831 177.584 0.125 0.000 1.181 167 A CA 1.124 53.202 52.037 0.068 0.000 0.620 167 A CB -0.451 18.584 19.000 0.058 0.000 0.819 167 A HN 0.372 nan 8.150 nan 0.000 0.442 168 R N -2.056 118.529 120.500 0.141 0.000 2.105 168 R HA -0.131 4.224 4.340 0.025 0.000 0.239 168 R C 1.968 178.394 176.300 0.209 0.000 1.135 168 R CA 1.668 57.870 56.100 0.171 0.000 0.967 168 R CB -0.446 29.943 30.300 0.147 0.000 0.861 168 R HN 0.605 nan 8.270 nan 0.000 0.442 169 F N 1.502 121.504 119.950 0.086 0.000 2.113 169 F HA -0.131 4.410 4.527 0.023 0.000 0.297 169 F C 2.278 178.126 175.800 0.080 0.000 1.103 169 F CA 1.414 59.468 58.000 0.090 0.000 1.248 169 F CB 0.088 39.125 39.000 0.061 0.000 0.999 169 F HN -0.163 nan 8.300 nan 0.000 0.475 170 R N -1.053 119.594 120.500 0.246 0.000 2.092 170 R HA -0.216 4.139 4.340 0.025 0.000 0.231 170 R C 2.131 178.452 176.300 0.037 0.000 1.119 170 R CA 1.564 57.737 56.100 0.122 0.000 0.970 170 R CB -1.318 29.022 30.300 0.067 0.000 0.864 170 R HN 0.413 nan 8.270 nan 0.000 0.440 171 Y N 2.096 122.371 120.300 -0.041 0.000 2.069 171 Y HA -0.252 4.313 4.550 0.025 0.000 0.278 171 Y C 2.019 177.859 175.900 -0.100 0.000 1.175 171 Y CA 1.635 59.688 58.100 -0.078 0.000 1.134 171 Y CB -0.436 37.988 38.460 -0.061 0.000 0.965 171 Y HN -0.064 nan 8.280 nan 0.000 0.498 172 L N -0.701 120.337 121.223 -0.308 0.000 2.109 172 L HA -0.191 4.164 4.340 0.025 0.000 0.207 172 L C 2.689 179.347 176.870 -0.353 0.000 1.086 172 L CA 1.350 55.941 54.840 -0.415 0.000 0.760 172 L CB -0.492 41.408 42.059 -0.265 0.000 0.910 172 L HN 0.373 nan 8.230 nan 0.000 0.437 173 M N 0.100 119.536 119.600 -0.274 0.000 2.065 173 M HA -0.179 4.316 4.480 0.025 0.000 0.259 173 M C 2.181 178.453 176.300 -0.046 0.000 1.071 173 M CA 2.350 57.615 55.300 -0.059 0.000 1.109 173 M CB -0.537 32.067 32.600 0.007 0.000 1.313 173 M HN 0.275 nan 8.290 nan 0.000 0.408 174 G N -0.685 108.046 108.800 -0.115 0.000 2.442 174 G HA2 -0.293 3.682 3.960 0.025 0.000 0.219 174 G HA3 -0.293 3.682 3.960 0.025 0.000 0.219 174 G C 1.232 176.039 174.900 -0.156 0.000 1.141 174 G CA 1.402 46.436 45.100 -0.111 0.000 0.763 174 G HN 0.520 nan 8.290 nan 0.000 0.554 175 E N 0.444 120.467 120.200 -0.295 0.000 2.106 175 E HA 0.002 4.367 4.350 0.025 0.000 0.192 175 E C 2.540 179.024 176.600 -0.194 0.000 0.984 175 E CA 0.712 56.925 56.400 -0.312 0.000 0.806 175 E CB -0.225 29.151 29.700 -0.541 0.000 0.750 175 E HN 0.352 nan 8.360 nan 0.000 0.458 176 R N -0.774 119.621 120.500 -0.174 0.000 2.235 176 R HA -0.024 4.331 4.340 0.025 0.000 0.213 176 R C 0.984 177.277 176.300 -0.011 0.000 1.059 176 R CA 0.534 56.560 56.100 -0.123 0.000 0.997 176 R CB 0.124 30.308 30.300 -0.192 0.000 0.884 176 R HN 0.192 nan 8.270 nan 0.000 0.462 177 L N -1.844 119.385 121.223 0.010 0.000 2.642 177 L HA 0.295 4.650 4.340 0.025 0.000 0.233 177 L C 0.995 177.872 176.870 0.011 0.000 1.077 177 L CA 1.077 55.946 54.840 0.048 0.000 0.879 177 L CB 0.486 42.589 42.059 0.074 0.000 1.151 177 L HN 0.319 nan 8.230 nan 0.000 0.495 178 G N 0.130 108.917 108.800 -0.021 0.000 2.165 178 G HA2 -0.154 3.821 3.960 0.025 0.000 0.226 178 G HA3 -0.154 3.821 3.960 0.025 0.000 0.226 178 G C -0.216 174.682 174.900 -0.002 0.000 1.035 178 G CA 0.213 45.303 45.100 -0.018 0.000 0.744 178 G HN 0.121 nan 8.290 nan 0.000 0.501 179 V N 0.368 120.279 119.914 -0.006 0.000 2.971 179 V HA 0.468 4.603 4.120 0.025 0.000 0.309 179 V C 0.627 176.736 176.094 0.025 0.000 1.130 179 V CA -1.452 60.863 62.300 0.026 0.000 0.964 179 V CB 1.927 33.768 31.823 0.030 0.000 1.029 179 V HN 0.442 nan 8.190 nan 0.000 0.427 180 H N 2.055 121.119 119.070 -0.010 0.000 3.092 180 H HA 0.004 4.576 4.556 0.026 0.000 0.332 180 H C 1.283 176.600 175.328 -0.019 0.000 1.029 180 H CA 0.887 56.934 56.048 -0.002 0.000 1.376 180 H CB 1.577 31.342 29.762 0.006 0.000 1.329 180 H HN 0.885 nan 8.280 nan 0.000 0.598 181 A N 5.433 128.216 122.820 -0.062 0.000 2.076 181 A HA -0.166 4.168 4.320 0.025 0.000 0.220 181 A C 2.337 179.962 177.584 0.067 0.000 1.160 181 A CA 0.743 52.786 52.037 0.010 0.000 0.653 181 A CB -0.243 18.771 19.000 0.023 0.000 0.801 181 A HN 0.588 nan 8.150 nan 0.000 0.455 182 L N -0.313 121.081 121.223 0.285 0.000 2.191 182 L HA -0.064 4.291 4.340 0.025 0.000 0.212 182 L C 2.069 178.931 176.870 -0.014 0.000 1.103 182 L CA 2.171 57.098 54.840 0.145 0.000 0.769 182 L CB -0.583 41.536 42.059 0.100 0.000 0.908 182 L HN 0.332 nan 8.230 nan 0.000 0.438 183 S N -2.628 113.052 115.700 -0.033 0.000 2.523 183 S HA 0.126 4.611 4.470 0.025 0.000 0.217 183 S C 0.635 175.058 174.600 -0.295 0.000 0.996 183 S CA -0.442 57.692 58.200 -0.108 0.000 0.921 183 S CB 0.071 63.282 63.200 0.017 0.000 0.829 183 S HN 0.299 nan 8.310 nan 0.000 0.495 184 C N 3.399 122.520 119.300 -0.298 0.000 2.365 184 C HA 0.570 5.045 4.460 0.025 0.000 0.351 184 C C 0.207 174.927 174.990 -0.451 0.000 1.240 184 C CA -0.917 57.947 59.018 -0.256 0.000 2.062 184 C CB -0.194 27.515 27.740 -0.051 0.000 2.387 184 C HN 0.496 nan 8.230 nan 0.000 0.537 185 H N 0.511 119.640 119.070 0.099 0.000 2.622 185 H HA 0.736 5.306 4.556 0.024 0.000 0.363 185 H C 0.060 175.447 175.328 0.099 0.000 1.151 185 H CA -0.224 55.867 56.048 0.073 0.000 1.184 185 H CB 2.189 32.029 29.762 0.130 0.000 1.643 185 H HN 0.989 nan 8.280 nan 0.000 0.531 186 G N 1.260 110.101 108.800 0.069 0.000 2.387 186 G HA2 0.266 4.241 3.960 0.025 0.000 0.309 186 G HA3 0.266 4.241 3.960 0.025 0.000 0.309 186 G C -2.295 172.397 174.900 -0.347 0.000 1.641 186 G CA -0.938 44.150 45.100 -0.019 0.000 0.904 186 G HN 0.386 nan 8.290 nan 0.000 0.661 187 W N 1.476 122.620 121.300 -0.260 0.000 2.702 187 W HA 0.751 5.427 4.660 0.026 0.000 0.331 187 W C -0.029 176.291 176.519 -0.332 0.000 1.049 187 W CA -0.849 56.370 57.345 -0.210 0.000 1.230 187 W CB 2.086 31.476 29.460 -0.118 0.000 1.408 187 W HN 0.339 nan 8.180 nan 0.000 0.492 188 I N 4.895 125.444 120.570 -0.036 0.000 2.410 188 I HA 0.288 4.473 4.170 0.025 0.000 0.286 188 I C -0.788 175.356 176.117 0.046 0.000 1.009 188 I CA -0.864 60.386 61.300 -0.082 0.000 1.111 188 I CB 0.881 38.844 38.000 -0.061 0.000 1.262 188 I HN 0.069 nan 8.210 nan 0.000 0.443 189 L N 4.578 125.805 121.223 0.006 0.000 2.286 189 L HA 0.918 5.273 4.340 0.025 0.000 0.265 189 L C 0.717 177.590 176.870 0.005 0.000 1.012 189 L CA 0.036 54.885 54.840 0.015 0.000 0.818 189 L CB 1.323 43.362 42.059 -0.032 0.000 1.337 189 L HN 0.823 nan 8.230 nan 0.000 0.438 190 G N 0.420 109.211 108.800 -0.015 0.000 2.513 190 G HA2 -0.155 3.820 3.960 0.025 0.000 0.227 190 G HA3 -0.155 3.820 3.960 0.025 0.000 0.227 190 G C -0.408 174.521 174.900 0.049 0.000 1.176 190 G CA -0.506 44.594 45.100 -0.000 0.000 0.967 190 G HN 0.526 nan 8.290 nan 0.000 0.587 191 E N 1.287 121.524 120.200 0.063 0.000 2.223 191 E HA 0.342 4.707 4.350 0.025 0.000 0.282 191 E C 0.229 176.903 176.600 0.124 0.000 1.046 191 E CA -0.358 56.097 56.400 0.092 0.000 0.857 191 E CB 0.799 30.537 29.700 0.063 0.000 1.055 191 E HN 0.565 nan 8.360 nan 0.000 0.409 192 H N 2.697 121.801 119.070 0.058 0.000 3.094 192 H HA 0.135 4.706 4.556 0.026 0.000 0.320 192 H C 0.644 176.003 175.328 0.051 0.000 1.000 192 H CA 1.895 57.979 56.048 0.060 0.000 1.413 192 H CB 0.128 29.926 29.762 0.061 0.000 1.405 192 H HN 0.732 nan 8.280 nan 0.000 0.586 193 G N 4.075 112.637 108.800 -0.397 0.000 2.418 193 G HA2 -0.271 3.704 3.960 0.025 0.000 0.206 193 G HA3 -0.271 3.704 3.960 0.025 0.000 0.206 193 G C 0.734 175.550 174.900 -0.140 0.000 1.202 193 G CA 0.107 44.993 45.100 -0.358 0.000 1.061 193 G HN 0.575 nan 8.290 nan 0.000 0.563 194 D N 0.370 120.709 120.400 -0.102 0.000 2.190 194 D HA 0.030 4.685 4.640 0.025 0.000 0.200 194 D C 2.400 178.685 176.300 -0.024 0.000 0.992 194 D CA 2.006 55.967 54.000 -0.065 0.000 0.854 194 D CB -0.043 40.723 40.800 -0.058 0.000 0.936 194 D HN 0.301 nan 8.370 nan 0.000 0.462 195 S N -0.473 115.218 115.700 -0.014 0.000 2.597 195 S HA 0.095 4.580 4.470 0.025 0.000 0.224 195 S C 0.486 175.100 174.600 0.024 0.000 0.955 195 S CA -0.375 57.818 58.200 -0.011 0.000 0.933 195 S CB 0.104 63.295 63.200 -0.015 0.000 0.788 195 S HN 0.279 nan 8.310 nan 0.000 0.488 196 S N 0.941 116.691 115.700 0.084 0.000 2.589 196 S HA 0.430 4.915 4.470 0.025 0.000 0.265 196 S C -0.055 174.585 174.600 0.067 0.000 1.342 196 S CA -0.562 57.703 58.200 0.108 0.000 1.005 196 S CB 0.783 64.079 63.200 0.160 0.000 0.909 196 S HN 0.029 nan 8.310 nan 0.000 0.555 197 V N 3.409 123.304 119.914 -0.031 0.000 2.334 197 V HA 0.385 4.520 4.120 0.025 0.000 0.281 197 V C -2.374 173.500 176.094 -0.366 0.000 1.016 197 V CA -1.981 60.228 62.300 -0.151 0.000 0.832 197 V CB 1.087 32.887 31.823 -0.039 0.000 0.999 197 V HN 0.793 nan 8.190 nan 0.000 0.439 198 P HA 0.112 nan 4.420 nan 0.000 0.275 198 P C -0.183 176.526 177.300 -0.985 0.000 1.276 198 P CA 0.016 62.529 63.100 -0.978 0.000 0.782 198 P CB 0.678 31.529 31.700 -1.415 0.000 0.851 199 V N 5.298 124.872 119.914 -0.568 0.000 2.341 199 V HA 0.002 4.137 4.120 0.025 0.000 0.248 199 V C 1.179 177.115 176.094 -0.264 0.000 1.107 199 V CA -0.023 62.075 62.300 -0.335 0.000 1.069 199 V CB -1.155 30.603 31.823 -0.108 0.000 1.177 199 V HN 0.629 nan 8.190 nan 0.000 0.492 200 W N 2.251 123.536 121.300 -0.025 0.000 2.331 200 W HA -0.238 4.438 4.660 0.026 0.000 0.291 200 W C 2.603 179.124 176.519 0.002 0.000 1.214 200 W CA 1.085 58.428 57.345 -0.002 0.000 1.228 200 W CB -0.346 29.117 29.460 0.005 0.000 1.135 200 W HN 0.704 nan 8.180 nan 0.000 0.537 201 S N -0.547 115.279 115.700 0.211 0.000 2.406 201 S HA 0.012 4.497 4.470 0.025 0.000 0.228 201 S C 1.908 176.568 174.600 0.100 0.000 1.020 201 S CA 1.018 59.295 58.200 0.129 0.000 0.965 201 S CB -0.925 62.322 63.200 0.077 0.000 0.798 201 S HN 0.231 nan 8.310 nan 0.000 0.488 202 G N 1.020 109.877 108.800 0.094 0.000 2.920 202 G HA2 0.263 4.237 3.960 0.025 0.000 0.208 202 G HA3 0.263 4.237 3.960 0.025 0.000 0.208 202 G C 0.422 175.434 174.900 0.187 0.000 1.159 202 G CA -0.386 44.787 45.100 0.122 0.000 0.784 202 G HN 0.482 nan 8.290 nan 0.000 0.535 203 M N 2.583 122.287 119.600 0.174 0.000 2.184 203 M HA 0.249 4.744 4.480 0.025 0.000 0.351 203 M C -0.208 176.190 176.300 0.162 0.000 1.395 203 M CA -0.018 55.400 55.300 0.197 0.000 1.117 203 M CB 0.492 33.232 32.600 0.235 0.000 1.708 203 M HN 0.295 nan 8.290 nan 0.000 0.468 204 N N 1.903 120.720 118.700 0.195 0.000 2.708 204 N HA 0.592 5.347 4.740 0.025 0.000 0.257 204 N C -1.953 173.679 175.510 0.202 0.000 1.373 204 N CA -0.776 52.372 53.050 0.164 0.000 0.843 204 N CB 1.953 40.527 38.487 0.145 0.000 1.503 204 N HN 0.366 nan 8.380 nan 0.000 0.504 205 V N 0.415 120.417 119.914 0.147 0.000 2.487 205 V HA 0.628 4.762 4.120 0.025 0.000 0.298 205 V C 0.652 176.830 176.094 0.140 0.000 1.028 205 V CA -0.002 62.387 62.300 0.149 0.000 0.860 205 V CB 0.590 32.461 31.823 0.079 0.000 0.991 205 V HN 1.167 nan 8.190 nan 0.000 0.427 206 A N 4.180 127.106 122.820 0.177 0.000 2.822 206 A HA 0.015 4.350 4.320 0.025 0.000 0.287 206 A C 1.757 179.389 177.584 0.078 0.000 1.479 206 A CA 1.366 53.471 52.037 0.114 0.000 0.779 206 A CB -1.610 17.438 19.000 0.080 0.000 1.022 206 A HN 2.660 nan 8.150 nan 0.000 0.532 207 G N -3.024 105.824 108.800 0.080 0.000 2.184 207 G HA2 0.011 3.986 3.960 0.025 0.000 0.264 207 G HA3 0.011 3.986 3.960 0.025 0.000 0.264 207 G C 1.190 176.117 174.900 0.046 0.000 0.975 207 G CA 1.104 46.231 45.100 0.045 0.000 0.642 207 G HN 2.489 nan 8.290 nan 0.000 0.536 208 V N 0.508 120.456 119.914 0.056 0.000 2.339 208 V HA 0.749 4.884 4.120 0.025 0.000 0.261 208 V C 0.784 176.905 176.094 0.046 0.000 1.058 208 V CA 0.088 62.414 62.300 0.043 0.000 0.897 208 V CB 0.747 32.590 31.823 0.034 0.000 1.052 208 V HN 1.455 nan 8.190 nan 0.000 0.480 209 S N 5.229 120.954 115.700 0.041 0.000 2.626 209 S HA 0.065 4.550 4.470 0.025 0.000 0.303 209 S C 0.818 175.433 174.600 0.026 0.000 1.256 209 S CA -0.039 58.187 58.200 0.043 0.000 1.069 209 S CB 0.400 63.622 63.200 0.035 0.000 0.807 209 S HN 0.790 nan 8.310 nan 0.000 0.500 210 L N 4.908 126.141 121.223 0.016 0.000 2.131 210 L HA 0.194 4.549 4.340 0.025 0.000 0.206 210 L C 2.455 179.312 176.870 -0.022 0.000 1.087 210 L CA 1.304 56.123 54.840 -0.034 0.000 0.767 210 L CB -0.832 41.148 42.059 -0.131 0.000 0.917 210 L HN 0.624 nan 8.230 nan 0.000 0.441 211 K N -0.411 119.988 120.400 -0.002 0.000 2.173 211 K HA -0.168 4.167 4.320 0.025 0.000 0.207 211 K C 1.902 178.487 176.600 -0.026 0.000 1.046 211 K CA 1.941 58.218 56.287 -0.017 0.000 0.929 211 K CB -0.385 32.136 32.500 0.034 0.000 0.720 211 K HN 0.280 nan 8.250 nan 0.000 0.453 212 T N -0.103 114.450 114.554 -0.003 0.000 3.010 212 T HA 0.051 4.416 4.350 0.025 0.000 0.252 212 T C 1.383 176.086 174.700 0.005 0.000 1.047 212 T CA 0.417 62.515 62.100 -0.003 0.000 1.140 212 T CB -0.091 68.780 68.868 0.006 0.000 0.885 212 T HN 0.036 nan 8.240 nan 0.000 0.464 213 L N 1.160 122.394 121.223 0.019 0.000 2.012 213 L HA -0.005 4.350 4.340 0.025 0.000 0.210 213 L C 1.002 177.916 176.870 0.073 0.000 1.073 213 L CA 1.820 56.681 54.840 0.036 0.000 0.748 213 L CB -0.304 41.774 42.059 0.032 0.000 0.891 213 L HN 0.409 nan 8.230 nan 0.000 0.431 214 H N -0.778 118.258 119.070 -0.057 0.000 2.380 214 H HA 0.319 4.890 4.556 0.025 0.000 0.231 214 H C -2.233 173.047 175.328 -0.080 0.000 1.415 214 H CA -2.081 53.929 56.048 -0.062 0.000 1.433 214 H CB 0.627 30.341 29.762 -0.079 0.000 1.544 214 H HN -0.007 nan 8.280 nan 0.000 0.503 215 P HA -0.089 nan 4.420 nan 0.000 0.242 215 P C 0.568 177.693 177.300 -0.291 0.000 1.197 215 P CA 0.643 63.623 63.100 -0.200 0.000 0.765 215 P CB 0.111 31.743 31.700 -0.113 0.000 0.936 216 E N -0.815 119.086 120.200 -0.497 0.000 2.481 216 E HA -0.003 4.362 4.350 0.025 0.000 0.195 216 E C 0.655 177.006 176.600 -0.415 0.000 1.047 216 E CA -0.510 55.639 56.400 -0.420 0.000 0.867 216 E CB -0.555 28.927 29.700 -0.363 0.000 0.858 216 E HN 0.062 nan 8.360 nan 0.000 0.513 217 L N 2.022 122.969 121.223 -0.460 0.000 2.667 217 L HA -0.058 4.297 4.340 0.025 0.000 0.296 217 L C 1.298 177.740 176.870 -0.714 0.000 1.252 217 L CA 2.169 56.779 54.840 -0.382 0.000 0.891 217 L CB 0.079 41.966 42.059 -0.285 0.000 1.141 217 L HN 0.444 nan 8.230 nan 0.000 0.501 218 G N 2.071 110.336 108.800 -0.892 0.000 2.166 218 G HA2 -0.297 3.678 3.960 0.025 0.000 0.260 218 G HA3 -0.297 3.678 3.960 0.025 0.000 0.260 218 G C 0.575 175.116 174.900 -0.598 0.000 0.986 218 G CA 0.562 44.758 45.100 -1.508 0.000 0.683 218 G HN 0.866 nan 8.290 nan 0.000 0.527 219 T N -0.348 114.007 114.554 -0.332 0.000 2.902 219 T HA 0.440 4.805 4.350 0.025 0.000 0.280 219 T C 1.327 176.002 174.700 -0.042 0.000 0.992 219 T CA 0.055 62.065 62.100 -0.151 0.000 1.015 219 T CB 0.942 69.725 68.868 -0.141 0.000 1.044 219 T HN 0.065 nan 8.240 nan 0.000 0.520 220 D N 1.603 122.000 120.400 -0.004 0.000 2.084 220 D HA 0.001 4.656 4.640 0.025 0.000 0.196 220 D C 1.159 177.467 176.300 0.013 0.000 0.985 220 D CA 0.906 54.919 54.000 0.021 0.000 0.826 220 D CB -0.167 40.652 40.800 0.032 0.000 0.978 220 D HN 0.556 nan 8.370 nan 0.000 0.456 221 A N 0.786 123.605 122.820 -0.001 0.000 3.118 221 A HA 0.128 4.463 4.320 0.025 0.000 0.256 221 A C -0.278 177.302 177.584 -0.007 0.000 1.667 221 A CA -0.206 51.832 52.037 0.000 0.000 1.338 221 A CB -0.317 18.680 19.000 -0.005 0.000 1.127 221 A HN -0.111 nan 8.150 nan 0.000 0.634 222 D N 1.506 121.915 120.400 0.014 0.000 2.485 222 D HA 0.106 4.761 4.640 0.025 0.000 0.256 222 D C 1.552 177.918 176.300 0.110 0.000 1.141 222 D CA -0.456 53.575 54.000 0.053 0.000 0.942 222 D CB 0.635 41.471 40.800 0.060 0.000 1.003 222 D HN 0.360 nan 8.370 nan 0.000 0.507 223 K N 2.364 122.820 120.400 0.094 0.000 2.127 223 K HA -0.269 4.066 4.320 0.025 0.000 0.212 223 K C 0.388 177.046 176.600 0.097 0.000 1.050 223 K CA 1.229 57.565 56.287 0.081 0.000 0.929 223 K CB -0.340 32.203 32.500 0.072 0.000 0.715 223 K HN 0.377 nan 8.250 nan 0.000 0.457 224 E N 2.661 122.967 120.200 0.176 0.000 2.052 224 E HA 0.002 4.367 4.350 0.025 0.000 0.283 224 E C -0.758 176.006 176.600 0.272 0.000 1.071 224 E CA -0.259 56.250 56.400 0.181 0.000 0.851 224 E CB 0.435 30.242 29.700 0.179 0.000 1.066 224 E HN 0.320 nan 8.360 nan 0.000 0.396 225 Q N 3.817 123.659 119.800 0.070 0.000 2.425 225 Q HA 0.187 4.542 4.340 0.025 0.000 0.254 225 Q C -0.568 175.431 176.000 -0.001 0.000 1.032 225 Q CA -0.587 55.266 55.803 0.083 0.000 0.798 225 Q CB 0.574 29.330 28.738 0.031 0.000 1.210 225 Q HN 0.659 nan 8.270 nan 0.000 0.491 226 W N 2.479 123.810 121.300 0.053 0.000 3.139 226 W HA 0.169 4.843 4.660 0.023 0.000 0.260 226 W C 1.340 178.070 176.519 0.351 0.000 1.312 226 W CA -0.059 57.380 57.345 0.157 0.000 1.606 226 W CB 0.502 30.060 29.460 0.163 0.000 1.118 226 W HN 0.553 nan 8.180 nan 0.000 0.675 227 K N -0.036 120.609 120.400 0.408 0.000 2.148 227 K HA -0.186 4.149 4.320 0.025 0.000 0.204 227 K C 1.863 178.664 176.600 0.334 0.000 1.050 227 K CA 0.925 57.499 56.287 0.479 0.000 0.942 227 K CB -0.216 32.480 32.500 0.327 0.000 0.724 227 K HN -0.017 nan 8.250 nan 0.000 0.446 228 Q N 1.021 120.924 119.800 0.172 0.000 2.007 228 Q HA -0.222 4.133 4.340 0.025 0.000 0.214 228 Q C 2.229 178.283 176.000 0.089 0.000 1.031 228 Q CA 1.972 57.814 55.803 0.066 0.000 0.886 228 Q CB -1.089 27.614 28.738 -0.057 0.000 0.992 228 Q HN 0.140 nan 8.270 nan 0.000 0.415 229 V N 0.539 120.500 119.914 0.079 0.000 2.250 229 V HA -0.334 3.801 4.120 0.025 0.000 0.250 229 V C 2.379 178.604 176.094 0.217 0.000 1.060 229 V CA 2.459 64.785 62.300 0.043 0.000 1.030 229 V CB -0.941 30.843 31.823 -0.065 0.000 0.643 229 V HN 0.591 nan 8.190 nan 0.000 0.445 230 H N 0.293 119.586 119.070 0.372 0.000 2.389 230 H HA -0.185 4.386 4.556 0.024 0.000 0.299 230 H C 2.395 177.847 175.328 0.207 0.000 1.081 230 H CA 2.030 58.297 56.048 0.366 0.000 1.345 230 H CB 0.231 30.217 29.762 0.372 0.000 1.393 230 H HN 0.379 nan 8.280 nan 0.000 0.520 231 K N 1.058 121.469 120.400 0.018 0.000 2.009 231 K HA -0.158 4.177 4.320 0.025 0.000 0.210 231 K C 2.444 179.006 176.600 -0.064 0.000 1.049 231 K CA 1.756 58.002 56.287 -0.070 0.000 0.929 231 K CB -0.274 32.243 32.500 0.029 0.000 0.714 231 K HN 0.381 nan 8.250 nan 0.000 0.440 232 Q N -0.284 119.510 119.800 -0.010 0.000 2.096 232 Q HA -0.204 4.151 4.340 0.025 0.000 0.208 232 Q C 2.059 178.060 176.000 0.002 0.000 0.993 232 Q CA 2.108 57.910 55.803 -0.002 0.000 0.862 232 Q CB -0.300 28.435 28.738 -0.006 0.000 0.915 232 Q HN 0.178 nan 8.270 nan 0.000 0.416 233 V N 0.473 120.393 119.914 0.010 0.000 2.261 233 V HA -0.245 3.890 4.120 0.025 0.000 0.246 233 V C 2.352 178.427 176.094 -0.032 0.000 1.047 233 V CA 1.836 64.159 62.300 0.039 0.000 1.015 233 V CB -0.745 31.178 31.823 0.167 0.000 0.642 233 V HN 0.464 nan 8.190 nan 0.000 0.446 234 V N -0.698 119.122 119.914 -0.157 0.000 2.427 234 V HA -0.197 3.938 4.120 0.025 0.000 0.248 234 V C 1.902 177.956 176.094 -0.068 0.000 1.051 234 V CA 2.429 64.642 62.300 -0.144 0.000 1.048 234 V CB -0.846 30.845 31.823 -0.220 0.000 0.666 234 V HN 0.498 nan 8.190 nan 0.000 0.456 235 D N 0.390 120.763 120.400 -0.044 0.000 2.392 235 D HA -0.033 4.622 4.640 0.025 0.000 0.228 235 D C 2.204 178.555 176.300 0.086 0.000 1.003 235 D CA 1.220 55.231 54.000 0.018 0.000 0.917 235 D CB 0.104 40.918 40.800 0.023 0.000 0.890 235 D HN 0.618 nan 8.370 nan 0.000 0.532 236 S N -0.048 115.679 115.700 0.045 0.000 2.355 236 S HA -0.111 4.374 4.470 0.025 0.000 0.222 236 S C 1.929 176.562 174.600 0.054 0.000 1.031 236 S CA 1.316 59.547 58.200 0.051 0.000 0.993 236 S CB 0.052 63.279 63.200 0.045 0.000 0.859 236 S HN 0.237 nan 8.310 nan 0.000 0.453 237 A N -0.438 122.418 122.820 0.060 0.000 2.132 237 A HA 0.171 4.506 4.320 0.025 0.000 0.213 237 A C 1.833 179.450 177.584 0.055 0.000 1.154 237 A CA 0.781 52.846 52.037 0.046 0.000 0.753 237 A CB -0.835 18.200 19.000 0.058 0.000 0.826 237 A HN 0.803 nan 8.150 nan 0.000 0.469 238 Y N 0.675 120.964 120.300 -0.018 0.000 2.200 238 Y HA -0.152 4.413 4.550 0.025 0.000 0.290 238 Y C 2.146 178.035 175.900 -0.018 0.000 1.137 238 Y CA 2.161 60.251 58.100 -0.017 0.000 1.163 238 Y CB -0.055 38.393 38.460 -0.020 0.000 0.988 238 Y HN 0.314 nan 8.280 nan 0.000 0.518 239 E N 0.273 120.430 120.200 -0.072 0.000 2.047 239 E HA -0.122 4.243 4.350 0.025 0.000 0.191 239 E C 2.225 178.712 176.600 -0.189 0.000 0.987 239 E CA 1.687 57.985 56.400 -0.171 0.000 0.799 239 E CB -0.641 29.072 29.700 0.022 0.000 0.752 239 E HN 0.355 nan 8.360 nan 0.000 0.449 240 V N 1.173 121.020 119.914 -0.111 0.000 2.295 240 V HA -0.265 3.870 4.120 0.025 0.000 0.246 240 V C 2.453 178.448 176.094 -0.166 0.000 1.049 240 V CA 1.780 64.008 62.300 -0.120 0.000 1.024 240 V CB -0.485 31.288 31.823 -0.083 0.000 0.648 240 V HN 0.309 nan 8.190 nan 0.000 0.447 241 I N 0.022 120.499 120.570 -0.155 0.000 2.118 241 I HA -0.338 3.847 4.170 0.025 0.000 0.241 241 I C 2.625 178.626 176.117 -0.194 0.000 1.070 241 I CA 2.183 63.395 61.300 -0.146 0.000 1.327 241 I CB -0.634 37.317 38.000 -0.081 0.000 1.034 241 I HN 0.355 nan 8.210 nan 0.000 0.405 242 K N 1.282 121.485 120.400 -0.329 0.000 2.173 242 K HA -0.213 4.122 4.320 0.025 0.000 0.207 242 K C 2.002 178.483 176.600 -0.198 0.000 1.046 242 K CA 1.591 57.675 56.287 -0.337 0.000 0.929 242 K CB -0.028 32.121 32.500 -0.585 0.000 0.720 242 K HN 0.314 nan 8.250 nan 0.000 0.453 243 L N 0.059 121.176 121.223 -0.177 0.000 2.221 243 L HA -0.017 4.338 4.340 0.025 0.000 0.202 243 L C 1.977 178.777 176.870 -0.115 0.000 1.074 243 L CA 0.891 55.656 54.840 -0.125 0.000 0.795 243 L CB -0.043 41.953 42.059 -0.106 0.000 0.960 243 L HN 0.105 nan 8.230 nan 0.000 0.458 244 K N -0.724 119.579 120.400 -0.161 0.000 2.374 244 K HA 0.402 4.737 4.320 0.025 0.000 0.202 244 K C 1.195 177.687 176.600 -0.181 0.000 1.040 244 K CA 0.532 56.703 56.287 -0.193 0.000 1.085 244 K CB 0.992 33.318 32.500 -0.290 0.000 0.873 244 K HN 0.086 nan 8.250 nan 0.000 0.539 245 G N 1.065 109.804 108.800 -0.102 0.000 2.234 245 G HA2 -0.346 3.629 3.960 0.025 0.000 0.260 245 G HA3 -0.346 3.629 3.960 0.025 0.000 0.260 245 G C -0.060 174.952 174.900 0.187 0.000 0.987 245 G CA 1.056 46.188 45.100 0.053 0.000 0.625 245 G HN 0.623 nan 8.290 nan 0.000 0.532 246 Y N -2.365 117.900 120.300 -0.058 0.000 2.788 246 Y HA 0.709 5.273 4.550 0.023 0.000 0.335 246 Y C -0.222 175.636 175.900 -0.070 0.000 1.287 246 Y CA -0.691 57.371 58.100 -0.062 0.000 1.068 246 Y CB 0.544 38.959 38.460 -0.077 0.000 1.340 246 Y HN 0.731 nan 8.280 nan 0.000 0.449 247 T N -1.712 112.831 114.554 -0.018 0.000 2.863 247 T HA 0.662 5.027 4.350 0.025 0.000 0.285 247 T C -0.098 174.590 174.700 -0.020 0.000 1.009 247 T CA 0.217 62.258 62.100 -0.097 0.000 0.989 247 T CB 1.901 70.747 68.868 -0.036 0.000 1.004 247 T HN 1.357 nan 8.240 nan 0.000 0.455 248 T N -1.447 113.018 114.554 -0.148 0.000 3.545 248 T HA 0.129 4.494 4.350 0.025 0.000 0.274 248 T C 1.188 175.768 174.700 -0.201 0.000 0.989 248 T CA -0.249 61.706 62.100 -0.242 0.000 1.129 248 T CB -0.761 67.784 68.868 -0.537 0.000 1.165 248 T HN 0.645 nan 8.240 nan 0.000 0.436 249 W N 2.714 124.031 121.300 0.029 0.000 2.317 249 W HA 0.173 4.848 4.660 0.025 0.000 0.318 249 W C 3.095 179.615 176.519 0.001 0.000 1.227 249 W CA 0.974 58.324 57.345 0.009 0.000 1.269 249 W CB -0.597 28.855 29.460 -0.013 0.000 1.155 249 W HN 0.485 nan 8.180 nan 0.000 0.484 250 A N -0.005 122.935 122.820 0.200 0.000 1.930 250 A HA -0.171 4.164 4.320 0.025 0.000 0.217 250 A C 1.907 179.540 177.584 0.082 0.000 1.175 250 A CA 1.642 53.745 52.037 0.109 0.000 0.627 250 A CB -0.861 18.174 19.000 0.058 0.000 0.815 250 A HN 0.240 nan 8.150 nan 0.000 0.443 251 I N 0.387 120.994 120.570 0.062 0.000 2.179 251 I HA -0.143 4.042 4.170 0.025 0.000 0.242 251 I C 2.408 178.554 176.117 0.049 0.000 1.088 251 I CA 1.490 62.815 61.300 0.043 0.000 1.357 251 I CB -0.921 37.093 38.000 0.023 0.000 1.051 251 I HN 0.247 nan 8.210 nan 0.000 0.409 252 G N 0.187 109.024 108.800 0.061 0.000 2.440 252 G HA2 -0.236 3.739 3.960 0.025 0.000 0.218 252 G HA3 -0.236 3.739 3.960 0.025 0.000 0.218 252 G C 1.732 176.689 174.900 0.095 0.000 1.154 252 G CA 1.097 46.245 45.100 0.079 0.000 0.767 252 G HN 0.449 nan 8.290 nan 0.000 0.552 253 L N 0.642 121.933 121.223 0.114 0.000 2.056 253 L HA -0.056 4.299 4.340 0.025 0.000 0.207 253 L C 3.149 180.066 176.870 0.079 0.000 1.078 253 L CA 1.287 56.185 54.840 0.097 0.000 0.749 253 L CB -0.404 41.712 42.059 0.095 0.000 0.901 253 L HN 0.392 nan 8.230 nan 0.000 0.433 254 S N -0.309 115.434 115.700 0.072 0.000 2.368 254 S HA -0.146 4.339 4.470 0.025 0.000 0.225 254 S C 1.960 176.592 174.600 0.053 0.000 1.030 254 S CA 1.432 59.672 58.200 0.067 0.000 0.999 254 S CB -0.188 63.046 63.200 0.057 0.000 0.844 254 S HN 0.169 nan 8.310 nan 0.000 0.459 255 V N 2.142 122.081 119.914 0.040 0.000 2.427 255 V HA -0.022 4.113 4.120 0.025 0.000 0.248 255 V C 2.938 179.048 176.094 0.028 0.000 1.051 255 V CA 1.580 63.895 62.300 0.024 0.000 1.048 255 V CB -1.311 30.526 31.823 0.023 0.000 0.666 255 V HN 0.636 nan 8.190 nan 0.000 0.456 256 A N -0.246 122.601 122.820 0.046 0.000 2.125 256 A HA -0.258 4.077 4.320 0.025 0.000 0.219 256 A C 1.959 179.575 177.584 0.053 0.000 1.156 256 A CA 1.945 54.012 52.037 0.049 0.000 0.671 256 A CB -0.508 18.529 19.000 0.061 0.000 0.794 256 A HN 0.602 nan 8.150 nan 0.000 0.459 257 D N -0.442 119.996 120.400 0.063 0.000 2.213 257 D HA -0.017 4.638 4.640 0.025 0.000 0.205 257 D C 1.840 178.169 176.300 0.049 0.000 0.961 257 D CA 0.719 54.776 54.000 0.095 0.000 0.853 257 D CB -0.090 40.793 40.800 0.139 0.000 0.967 257 D HN 0.424 nan 8.370 nan 0.000 0.496 258 L N 0.135 121.328 121.223 -0.048 0.000 2.027 258 L HA -0.045 4.310 4.340 0.025 0.000 0.206 258 L C 2.654 179.472 176.870 -0.085 0.000 1.074 258 L CA 1.089 55.809 54.840 -0.200 0.000 0.745 258 L CB -0.756 41.202 42.059 -0.168 0.000 0.898 258 L HN 0.029 nan 8.230 nan 0.000 0.433 259 A N 0.113 122.920 122.820 -0.021 0.000 1.903 259 A HA -0.312 4.023 4.320 0.025 0.000 0.219 259 A C 2.292 179.890 177.584 0.023 0.000 1.191 259 A CA 2.265 54.308 52.037 0.009 0.000 0.638 259 A CB -0.685 18.329 19.000 0.023 0.000 0.823 259 A HN 0.519 nan 8.150 nan 0.000 0.451 260 E N -0.341 119.881 120.200 0.037 0.000 2.051 260 E HA -0.160 4.205 4.350 0.025 0.000 0.192 260 E C 2.234 178.872 176.600 0.063 0.000 0.991 260 E CA 1.328 57.761 56.400 0.054 0.000 0.799 260 E CB -0.133 29.610 29.700 0.070 0.000 0.748 260 E HN 0.562 nan 8.360 nan 0.000 0.449 261 S N 0.602 116.347 115.700 0.076 0.000 2.359 261 S HA -0.209 4.276 4.470 0.025 0.000 0.223 261 S C 1.975 176.610 174.600 0.059 0.000 1.039 261 S CA 1.541 59.801 58.200 0.100 0.000 1.042 261 S CB -0.328 62.954 63.200 0.137 0.000 0.915 261 S HN 0.286 nan 8.310 nan 0.000 0.439 262 I N 1.423 122.010 120.570 0.028 0.000 2.099 262 I HA -0.237 3.948 4.170 0.025 0.000 0.239 262 I C 2.501 178.638 176.117 0.034 0.000 1.066 262 I CA 1.132 62.450 61.300 0.028 0.000 1.324 262 I CB -0.424 37.588 38.000 0.020 0.000 1.037 262 I HN 0.281 nan 8.210 nan 0.000 0.401 263 M N 0.611 120.231 119.600 0.034 0.000 2.108 263 M HA -0.206 4.289 4.480 0.025 0.000 0.261 263 M C 1.956 178.277 176.300 0.035 0.000 1.066 263 M CA 1.876 57.196 55.300 0.034 0.000 1.107 263 M CB -1.155 31.466 32.600 0.035 0.000 1.356 263 M HN 0.239 nan 8.290 nan 0.000 0.406 264 K N -0.300 120.125 120.400 0.041 0.000 2.404 264 K HA 0.042 4.377 4.320 0.025 0.000 0.194 264 K C 0.379 177.003 176.600 0.040 0.000 1.023 264 K CA -0.053 56.258 56.287 0.040 0.000 1.094 264 K CB -0.113 32.414 32.500 0.045 0.000 0.841 264 K HN 0.219 nan 8.250 nan 0.000 0.523 265 N N 1.115 119.841 118.700 0.043 0.000 2.754 265 N HA -0.180 4.575 4.740 0.025 0.000 0.248 265 N C 0.305 175.848 175.510 0.054 0.000 1.093 265 N CA 0.263 53.339 53.050 0.043 0.000 0.699 265 N CB -1.556 36.950 38.487 0.031 0.000 1.016 265 N HN 0.210 nan 8.380 nan 0.000 0.552 266 L N -0.142 121.124 121.223 0.070 0.000 2.042 266 L HA -0.079 4.276 4.340 0.025 0.000 0.210 266 L C 1.297 178.213 176.870 0.078 0.000 1.076 266 L CA 1.657 56.544 54.840 0.078 0.000 0.749 266 L CB -0.283 41.836 42.059 0.099 0.000 0.893 266 L HN 0.377 nan 8.230 nan 0.000 0.432 267 R N -0.018 120.539 120.500 0.094 0.000 3.418 267 R HA -0.128 4.227 4.340 0.025 0.000 0.274 267 R C -0.292 176.063 176.300 0.091 0.000 1.108 267 R CA 0.234 56.387 56.100 0.088 0.000 0.741 267 R CB -1.649 28.685 30.300 0.057 0.000 1.223 267 R HN 0.429 nan 8.270 nan 0.000 0.434 268 R N 0.064 120.640 120.500 0.125 0.000 2.500 268 R HA 0.445 4.800 4.340 0.025 0.000 0.277 268 R C 0.290 176.658 176.300 0.112 0.000 1.026 268 R CA -0.761 55.385 56.100 0.076 0.000 1.058 268 R CB 1.253 31.562 30.300 0.014 0.000 1.078 268 R HN -0.112 nan 8.270 nan 0.000 0.509 269 V N 3.564 123.513 119.914 0.058 0.000 2.461 269 V HA 0.191 4.326 4.120 0.025 0.000 0.275 269 V C 0.141 176.331 176.094 0.160 0.000 1.047 269 V CA -0.108 62.281 62.300 0.148 0.000 0.955 269 V CB 0.636 32.537 31.823 0.131 0.000 0.988 269 V HN 0.659 nan 8.190 nan 0.000 0.471 270 H N 5.572 124.819 119.070 0.296 0.000 2.768 270 H HA 0.381 4.949 4.556 0.021 0.000 0.371 270 H C -2.603 172.946 175.328 0.369 0.000 1.151 270 H CA -2.088 54.141 56.048 0.301 0.000 1.165 270 H CB 2.760 32.618 29.762 0.161 0.000 1.722 270 H HN 0.353 nan 8.280 nan 0.000 0.543 271 P HA 0.172 nan 4.420 nan 0.000 0.256 271 P C -0.247 177.201 177.300 0.246 0.000 1.689 271 P CA 0.163 63.530 63.100 0.446 0.000 1.124 271 P CB -0.249 31.714 31.700 0.439 0.000 1.766 272 I N -1.357 119.328 120.570 0.192 0.000 3.445 272 I HA 0.651 4.836 4.170 0.025 0.000 0.303 272 I C -0.435 175.745 176.117 0.106 0.000 1.129 272 I CA -1.513 59.867 61.300 0.133 0.000 0.989 272 I CB 1.961 40.029 38.000 0.113 0.000 1.314 272 I HN -0.031 nan 8.210 nan 0.000 0.488 273 S N 0.624 116.396 115.700 0.120 0.000 2.438 273 S HA 0.594 5.079 4.470 0.025 0.000 0.316 273 S C -0.564 174.174 174.600 0.231 0.000 1.084 273 S CA -0.181 58.115 58.200 0.160 0.000 1.107 273 S CB 0.540 63.851 63.200 0.184 0.000 0.981 273 S HN 0.817 nan 8.310 nan 0.000 0.466 274 T N 4.610 119.214 114.554 0.082 0.000 2.883 274 T HA 0.406 4.771 4.350 0.025 0.000 0.301 274 T C -0.777 173.531 174.700 -0.654 0.000 1.158 274 T CA -0.716 61.300 62.100 -0.141 0.000 1.007 274 T CB 1.204 70.005 68.868 -0.112 0.000 1.186 274 T HN 0.634 nan 8.240 nan 0.000 0.499 275 M N 4.620 123.479 119.600 -1.234 0.000 2.251 275 M HA 0.244 4.739 4.480 0.025 0.000 0.346 275 M C -0.522 175.400 176.300 -0.630 0.000 1.499 275 M CA -0.425 54.034 55.300 -1.402 0.000 1.128 275 M CB -0.178 31.458 32.600 -1.606 0.000 1.809 275 M HN 0.561 nan 8.290 nan 0.000 0.464 276 L N 4.200 125.166 121.223 -0.428 0.000 3.255 276 L HA 0.471 4.826 4.340 0.025 0.000 0.293 276 L C -0.083 176.694 176.870 -0.155 0.000 1.302 276 L CA -0.701 53.999 54.840 -0.234 0.000 0.977 276 L CB -1.019 40.948 42.059 -0.154 0.000 1.390 276 L HN 0.566 nan 8.230 nan 0.000 0.588 277 K N 1.130 121.413 120.400 -0.195 0.000 2.484 277 K HA 0.406 4.741 4.320 0.025 0.000 0.280 277 K C 1.304 177.845 176.600 -0.097 0.000 1.013 277 K CA 1.427 57.628 56.287 -0.144 0.000 1.029 277 K CB 0.064 32.470 32.500 -0.158 0.000 0.902 277 K HN 0.639 nan 8.250 nan 0.000 0.481 278 G N 3.066 111.825 108.800 -0.068 0.000 2.259 278 G HA2 -0.195 3.780 3.960 0.025 0.000 0.217 278 G HA3 -0.195 3.780 3.960 0.025 0.000 0.217 278 G C -0.201 174.677 174.900 -0.036 0.000 1.001 278 G CA 0.064 45.134 45.100 -0.051 0.000 0.627 278 G HN 0.474 nan 8.290 nan 0.000 0.501 279 L N -1.563 119.660 121.223 0.000 0.000 2.301 279 L HA 0.640 4.995 4.340 0.025 0.000 0.264 279 L C 1.070 178.023 176.870 0.140 0.000 1.016 279 L CA -1.252 53.609 54.840 0.034 0.000 0.821 279 L CB 1.027 43.162 42.059 0.126 0.000 1.346 279 L HN 0.212 nan 8.230 nan 0.000 0.429 280 Y N 0.396 120.656 120.300 -0.067 0.000 4.324 280 Y HA -0.220 4.345 4.550 0.025 0.000 0.224 280 Y C 1.381 177.249 175.900 -0.053 0.000 1.113 280 Y CA 1.107 59.172 58.100 -0.059 0.000 1.887 280 Y CB -2.061 36.365 38.460 -0.057 0.000 1.602 280 Y HN 0.972 nan 8.280 nan 0.000 0.654 281 G N 0.022 108.834 108.800 0.020 0.000 2.323 281 G HA2 -0.262 3.713 3.960 0.025 0.000 0.292 281 G HA3 -0.262 3.713 3.960 0.025 0.000 0.292 281 G C -0.224 174.679 174.900 0.005 0.000 1.040 281 G CA 0.249 45.348 45.100 -0.001 0.000 0.942 281 G HN 0.366 nan 8.290 nan 0.000 0.506 282 I N -0.276 120.296 120.570 0.003 0.000 2.330 282 I HA 0.295 4.480 4.170 0.025 0.000 0.289 282 I C 1.021 177.093 176.117 -0.074 0.000 1.001 282 I CA -0.743 60.538 61.300 -0.032 0.000 1.193 282 I CB 1.455 39.436 38.000 -0.032 0.000 1.345 282 I HN 0.233 nan 8.210 nan 0.000 0.461 283 K N 3.229 123.568 120.400 -0.102 0.000 2.361 283 K HA 0.182 4.517 4.320 0.025 0.000 0.194 283 K C 0.371 176.835 176.600 -0.227 0.000 1.032 283 K CA -0.017 56.190 56.287 -0.133 0.000 1.048 283 K CB 0.599 33.033 32.500 -0.109 0.000 0.842 283 K HN 0.414 nan 8.250 nan 0.000 0.526 284 E N 1.502 121.518 120.200 -0.307 0.000 2.280 284 E HA 0.089 4.453 4.350 0.025 0.000 0.264 284 E C -0.745 175.598 176.600 -0.428 0.000 1.064 284 E CA -0.363 55.697 56.400 -0.565 0.000 0.900 284 E CB 0.766 29.964 29.700 -0.837 0.000 1.123 284 E HN -0.008 nan 8.360 nan 0.000 0.418 285 D N 1.035 121.123 120.400 -0.519 0.000 2.455 285 D HA 0.177 4.832 4.640 0.025 0.000 0.234 285 D C -0.800 175.454 176.300 -0.077 0.000 1.224 285 D CA 0.216 54.106 54.000 -0.183 0.000 0.999 285 D CB 0.099 40.982 40.800 0.137 0.000 1.072 285 D HN -0.070 nan 8.370 nan 0.000 0.514 286 V N 2.703 122.548 119.914 -0.114 0.000 2.841 286 V HA 0.390 4.524 4.120 0.025 0.000 0.310 286 V C -0.514 175.576 176.094 -0.007 0.000 1.090 286 V CA -0.888 61.420 62.300 0.013 0.000 0.930 286 V CB 2.045 33.865 31.823 -0.004 0.000 1.014 286 V HN 0.232 nan 8.190 nan 0.000 0.425 287 F N 5.141 125.078 119.950 -0.021 0.000 2.391 287 F HA 0.610 5.152 4.527 0.024 0.000 0.359 287 F C 0.124 175.915 175.800 -0.016 0.000 1.122 287 F CA -0.229 57.757 58.000 -0.023 0.000 1.120 287 F CB 0.906 39.926 39.000 0.034 0.000 1.142 287 F HN 0.130 nan 8.300 nan 0.000 0.483 288 L N 1.918 123.161 121.223 0.033 0.000 2.333 288 L HA 0.437 4.792 4.340 0.025 0.000 0.263 288 L C -0.104 176.754 176.870 -0.020 0.000 1.014 288 L CA -0.979 53.863 54.840 0.003 0.000 0.820 288 L CB 2.214 44.229 42.059 -0.073 0.000 1.352 288 L HN 0.350 nan 8.230 nan 0.000 0.421 289 S N 0.773 116.472 115.700 -0.000 0.000 2.481 289 S HA 0.519 5.004 4.470 0.025 0.000 0.276 289 S C -0.315 174.241 174.600 -0.073 0.000 1.247 289 S CA -0.314 57.894 58.200 0.012 0.000 1.053 289 S CB 0.556 63.797 63.200 0.069 0.000 0.925 289 S HN 0.292 nan 8.310 nan 0.000 0.491 290 V N 6.046 125.917 119.914 -0.071 0.000 3.181 290 V HA 0.482 4.617 4.120 0.025 0.000 0.308 290 V C -2.571 173.512 176.094 -0.019 0.000 1.214 290 V CA -2.214 59.998 62.300 -0.148 0.000 1.053 290 V CB 2.505 34.147 31.823 -0.302 0.000 1.069 290 V HN 0.521 nan 8.190 nan 0.000 0.441 291 P HA 0.348 nan 4.420 nan 0.000 0.281 291 P C -1.218 176.073 177.300 -0.016 0.000 1.286 291 P CA -0.131 62.910 63.100 -0.098 0.000 0.772 291 P CB 0.257 31.620 31.700 -0.560 0.000 0.862 292 C N 4.021 123.375 119.300 0.091 0.000 2.417 292 C HA 0.380 4.855 4.460 0.025 0.000 0.324 292 C C 0.292 175.359 174.990 0.128 0.000 1.240 292 C CA -0.589 58.484 59.018 0.091 0.000 1.632 292 C CB 1.466 29.267 27.740 0.101 0.000 2.241 292 C HN 0.313 nan 8.230 nan 0.000 0.499 293 V N 4.683 124.650 119.914 0.088 0.000 2.455 293 V HA 0.334 4.469 4.120 0.025 0.000 0.273 293 V C -0.062 176.100 176.094 0.114 0.000 1.045 293 V CA -0.030 62.331 62.300 0.101 0.000 0.976 293 V CB 0.826 32.684 31.823 0.058 0.000 0.993 293 V HN 0.652 nan 8.190 nan 0.000 0.475 294 L N 5.061 126.379 121.223 0.158 0.000 2.365 294 L HA 1.028 5.383 4.340 0.025 0.000 0.273 294 L C 0.141 177.072 176.870 0.102 0.000 1.000 294 L CA 0.531 55.442 54.840 0.117 0.000 0.819 294 L CB 1.866 43.986 42.059 0.102 0.000 1.284 294 L HN 0.758 nan 8.230 nan 0.000 0.418 295 G N 2.376 111.216 108.800 0.067 0.000 2.570 295 G HA2 0.195 4.170 3.960 0.025 0.000 0.310 295 G HA3 0.195 4.170 3.960 0.025 0.000 0.310 295 G C -0.568 174.357 174.900 0.041 0.000 1.266 295 G CA 0.225 45.359 45.100 0.057 0.000 0.825 295 G HN 0.683 nan 8.290 nan 0.000 0.483 296 Q N -0.857 118.963 119.800 0.033 0.000 2.364 296 Q HA 0.074 4.429 4.340 0.025 0.000 0.207 296 Q C 0.874 176.886 176.000 0.020 0.000 0.970 296 Q CA 1.602 57.419 55.803 0.024 0.000 0.888 296 Q CB -0.065 28.683 28.738 0.017 0.000 0.951 296 Q HN 0.378 nan 8.270 nan 0.000 0.469 297 N N 0.315 119.027 118.700 0.021 0.000 2.321 297 N HA 0.264 5.019 4.740 0.025 0.000 0.242 297 N C -0.148 175.378 175.510 0.028 0.000 1.141 297 N CA 0.356 53.416 53.050 0.016 0.000 0.864 297 N CB 1.244 39.738 38.487 0.011 0.000 1.100 297 N HN 0.483 nan 8.380 nan 0.000 0.510 298 G N 0.867 109.690 108.800 0.038 0.000 2.498 298 G HA2 -0.278 3.697 3.960 0.025 0.000 0.245 298 G HA3 -0.278 3.697 3.960 0.025 0.000 0.245 298 G C -0.393 174.538 174.900 0.052 0.000 1.204 298 G CA -0.631 44.500 45.100 0.052 0.000 0.933 298 G HN 0.145 nan 8.290 nan 0.000 0.574 299 I N 2.182 122.786 120.570 0.056 0.000 2.304 299 I HA 0.404 4.589 4.170 0.025 0.000 0.291 299 I C 1.422 177.562 176.117 0.038 0.000 1.018 299 I CA 0.479 61.810 61.300 0.051 0.000 1.260 299 I CB 1.743 39.772 38.000 0.047 0.000 1.390 299 I HN 0.697 nan 8.210 nan 0.000 0.475 300 S N 2.335 118.056 115.700 0.035 0.000 2.512 300 S HA 0.313 4.798 4.470 0.025 0.000 0.216 300 S C -0.002 174.608 174.600 0.016 0.000 1.006 300 S CA -0.269 57.946 58.200 0.025 0.000 0.915 300 S CB 0.002 63.217 63.200 0.025 0.000 0.824 300 S HN 0.660 nan 8.310 nan 0.000 0.497 301 D N -0.688 119.724 120.400 0.019 0.000 2.615 301 D HA 0.657 5.312 4.640 0.025 0.000 0.267 301 D C -1.775 174.533 176.300 0.012 0.000 1.236 301 D CA -0.594 53.411 54.000 0.009 0.000 0.839 301 D CB 2.099 42.903 40.800 0.006 0.000 1.380 301 D HN 0.024 nan 8.370 nan 0.000 0.433 302 V N 0.831 120.749 119.914 0.006 0.000 2.760 302 V HA 0.402 4.537 4.120 0.025 0.000 0.309 302 V C -0.598 175.497 176.094 0.002 0.000 1.077 302 V CA -0.841 61.469 62.300 0.017 0.000 0.910 302 V CB 2.088 33.936 31.823 0.041 0.000 1.008 302 V HN 0.408 nan 8.190 nan 0.000 0.424 303 V N 4.678 124.581 119.914 -0.017 0.000 2.488 303 V HA 0.261 4.396 4.120 0.025 0.000 0.277 303 V C 0.390 176.476 176.094 -0.013 0.000 1.046 303 V CA -0.461 61.803 62.300 -0.059 0.000 0.986 303 V CB 1.254 32.988 31.823 -0.149 0.000 0.989 303 V HN 0.760 nan 8.190 nan 0.000 0.475 304 K N 4.609 124.966 120.400 -0.071 0.000 2.250 304 K HA 0.426 4.761 4.320 0.025 0.000 0.280 304 K C -0.623 175.892 176.600 -0.141 0.000 1.098 304 K CA -0.318 55.878 56.287 -0.152 0.000 0.916 304 K CB 1.307 33.678 32.500 -0.216 0.000 1.209 304 K HN 0.446 nan 8.250 nan 0.000 0.461 305 V N 2.398 122.284 119.914 -0.046 0.000 2.785 305 V HA 0.097 4.232 4.120 0.025 0.000 0.300 305 V C 0.460 176.511 176.094 -0.072 0.000 1.062 305 V CA -0.430 61.838 62.300 -0.053 0.000 1.029 305 V CB 1.741 33.558 31.823 -0.010 0.000 1.024 305 V HN 0.665 nan 8.190 nan 0.000 0.477 306 T N 6.161 120.674 114.554 -0.070 0.000 2.739 306 T HA 0.441 4.806 4.350 0.025 0.000 0.298 306 T C -0.115 174.568 174.700 -0.027 0.000 0.929 306 T CA -0.060 62.001 62.100 -0.066 0.000 1.014 306 T CB -0.203 68.629 68.868 -0.061 0.000 0.914 306 T HN 0.302 nan 8.240 nan 0.000 0.509 307 L N 3.526 124.741 121.223 -0.013 0.000 2.375 307 L HA 0.390 4.745 4.340 0.025 0.000 0.271 307 L C 1.490 178.357 176.870 -0.005 0.000 1.107 307 L CA -0.994 53.852 54.840 0.011 0.000 0.806 307 L CB 0.855 42.943 42.059 0.049 0.000 1.146 307 L HN 0.644 nan 8.230 nan 0.000 0.447 308 T N -1.934 112.621 114.554 0.001 0.000 2.856 308 T HA 0.018 4.383 4.350 0.025 0.000 0.306 308 T C 1.184 175.868 174.700 -0.025 0.000 1.062 308 T CA -0.222 61.874 62.100 -0.006 0.000 1.083 308 T CB 0.954 69.828 68.868 0.010 0.000 0.984 308 T HN 0.736 nan 8.240 nan 0.000 0.542 309 S N 0.223 115.904 115.700 -0.030 0.000 2.481 309 S HA -0.051 4.434 4.470 0.025 0.000 0.231 309 S C 1.502 176.062 174.600 -0.066 0.000 0.996 309 S CA 0.422 58.600 58.200 -0.037 0.000 0.942 309 S CB -0.473 62.710 63.200 -0.028 0.000 0.768 309 S HN 0.820 nan 8.310 nan 0.000 0.520 310 E N 1.688 121.830 120.200 -0.098 0.000 2.107 310 E HA -0.026 4.338 4.350 0.025 0.000 0.191 310 E C 2.022 178.395 176.600 -0.378 0.000 0.982 310 E CA 1.017 57.293 56.400 -0.207 0.000 0.809 310 E CB -0.178 29.411 29.700 -0.186 0.000 0.756 310 E HN 0.649 nan 8.360 nan 0.000 0.459 311 E N 1.026 121.095 120.200 -0.219 0.000 2.049 311 E HA -0.251 4.114 4.350 0.025 0.000 0.198 311 E C 1.979 178.538 176.600 -0.069 0.000 1.007 311 E CA 1.426 57.741 56.400 -0.141 0.000 0.809 311 E CB -0.066 29.610 29.700 -0.041 0.000 0.749 311 E HN 0.290 nan 8.360 nan 0.000 0.450 312 E N 0.226 120.407 120.200 -0.032 0.000 2.086 312 E HA -0.286 4.079 4.350 0.025 0.000 0.200 312 E C 2.123 178.734 176.600 0.018 0.000 1.012 312 E CA 1.188 57.597 56.400 0.015 0.000 0.812 312 E CB -0.245 29.460 29.700 0.008 0.000 0.743 312 E HN 0.281 nan 8.360 nan 0.000 0.453 313 A N 1.556 124.363 122.820 -0.021 0.000 1.898 313 A HA -0.195 4.140 4.320 0.025 0.000 0.216 313 A C 1.854 179.506 177.584 0.113 0.000 1.181 313 A CA 1.472 53.524 52.037 0.024 0.000 0.620 313 A CB -0.726 18.275 19.000 0.001 0.000 0.819 313 A HN 0.214 nan 8.150 nan 0.000 0.442 314 H N -0.798 118.288 119.070 0.027 0.000 2.353 314 H HA -0.133 4.438 4.556 0.025 0.000 0.298 314 H C 1.937 177.276 175.328 0.019 0.000 1.103 314 H CA 1.785 57.848 56.048 0.025 0.000 1.293 314 H CB -0.580 29.194 29.762 0.020 0.000 1.372 314 H HN 0.368 nan 8.280 nan 0.000 0.501 315 L N 0.494 121.799 121.223 0.138 0.000 2.072 315 L HA -0.079 4.276 4.340 0.025 0.000 0.205 315 L C 2.359 179.261 176.870 0.054 0.000 1.079 315 L CA 1.458 56.338 54.840 0.068 0.000 0.752 315 L CB -0.331 41.753 42.059 0.042 0.000 0.906 315 L HN -0.007 nan 8.230 nan 0.000 0.436 316 K N 0.574 121.010 120.400 0.059 0.000 2.057 316 K HA -0.174 4.161 4.320 0.025 0.000 0.206 316 K C 2.069 178.700 176.600 0.053 0.000 1.050 316 K CA 1.675 57.989 56.287 0.044 0.000 0.935 316 K CB -0.068 32.455 32.500 0.038 0.000 0.715 316 K HN 0.394 nan 8.250 nan 0.000 0.439 317 K N -0.379 120.063 120.400 0.070 0.000 2.211 317 K HA 0.076 4.411 4.320 0.025 0.000 0.203 317 K C 2.066 178.704 176.600 0.063 0.000 1.050 317 K CA 1.484 57.813 56.287 0.070 0.000 0.945 317 K CB -0.609 31.944 32.500 0.087 0.000 0.732 317 K HN -0.146 nan 8.250 nan 0.000 0.451 318 S N 0.619 116.357 115.700 0.062 0.000 2.356 318 S HA -0.070 4.415 4.470 0.025 0.000 0.223 318 S C 2.096 176.733 174.600 0.061 0.000 1.032 318 S CA 1.237 59.469 58.200 0.054 0.000 1.005 318 S CB -0.541 62.688 63.200 0.048 0.000 0.867 318 S HN 0.584 nan 8.310 nan 0.000 0.449 319 A N 1.470 124.323 122.820 0.056 0.000 1.930 319 A HA -0.105 4.230 4.320 0.025 0.000 0.217 319 A C 1.756 179.404 177.584 0.107 0.000 1.175 319 A CA 1.593 53.668 52.037 0.063 0.000 0.627 319 A CB -0.664 18.347 19.000 0.019 0.000 0.815 319 A HN 0.354 nan 8.150 nan 0.000 0.443 320 D N -0.586 119.869 120.400 0.091 0.000 2.133 320 D HA -0.149 4.506 4.640 0.025 0.000 0.195 320 D C 2.241 178.620 176.300 0.132 0.000 0.997 320 D CA 2.164 56.235 54.000 0.119 0.000 0.840 320 D CB -0.375 40.475 40.800 0.084 0.000 0.947 320 D HN 0.596 nan 8.370 nan 0.000 0.452 321 T N -1.360 113.250 114.554 0.093 0.000 2.976 321 T HA -0.036 4.329 4.350 0.025 0.000 0.257 321 T C 1.953 176.692 174.700 0.066 0.000 1.051 321 T CA 0.109 62.250 62.100 0.068 0.000 1.141 321 T CB -0.242 68.652 68.868 0.044 0.000 0.881 321 T HN -0.095 nan 8.240 nan 0.000 0.461 322 L N 0.698 121.971 121.223 0.084 0.000 1.990 322 L HA 0.053 4.408 4.340 0.025 0.000 0.213 322 L C 2.372 179.294 176.870 0.087 0.000 1.072 322 L CA 1.746 56.634 54.840 0.079 0.000 0.755 322 L CB -1.440 40.678 42.059 0.098 0.000 0.889 322 L HN 0.566 nan 8.230 nan 0.000 0.432 323 W N 0.157 121.425 121.300 -0.053 0.000 2.402 323 W HA -0.121 4.553 4.660 0.024 0.000 0.286 323 W C 1.958 178.463 176.519 -0.023 0.000 1.221 323 W CA 1.186 58.491 57.345 -0.066 0.000 1.257 323 W CB -0.254 29.174 29.460 -0.054 0.000 1.120 323 W HN 0.307 nan 8.180 nan 0.000 0.551 324 G N 0.955 109.743 108.800 -0.020 0.000 2.448 324 G HA2 -0.241 3.734 3.960 0.025 0.000 0.219 324 G HA3 -0.241 3.734 3.960 0.025 0.000 0.219 324 G C 1.442 176.249 174.900 -0.154 0.000 1.127 324 G CA 1.058 46.102 45.100 -0.094 0.000 0.766 324 G HN 0.314 nan 8.290 nan 0.000 0.552 325 I N -0.524 119.969 120.570 -0.128 0.000 2.429 325 I HA -0.038 4.147 4.170 0.025 0.000 0.247 325 I C 2.906 178.927 176.117 -0.161 0.000 1.099 325 I CA 0.569 61.802 61.300 -0.112 0.000 1.422 325 I CB -0.146 37.821 38.000 -0.055 0.000 1.112 325 I HN 0.118 nan 8.210 nan 0.000 0.430 326 Q N 1.193 120.867 119.800 -0.210 0.000 2.135 326 Q HA -0.255 4.099 4.340 0.025 0.000 0.204 326 Q C 2.041 177.851 176.000 -0.316 0.000 0.981 326 Q CA 1.695 57.393 55.803 -0.176 0.000 0.856 326 Q CB -0.260 28.302 28.738 -0.293 0.000 0.902 326 Q HN 0.464 nan 8.270 nan 0.000 0.425 327 K N 0.450 120.431 120.400 -0.698 0.000 2.442 327 K HA -0.132 4.203 4.320 0.025 0.000 0.198 327 K C 0.878 177.321 176.600 -0.261 0.000 1.042 327 K CA 1.088 56.989 56.287 -0.643 0.000 0.958 327 K CB 0.271 32.283 32.500 -0.813 0.000 0.766 327 K HN 0.037 nan 8.250 nan 0.000 0.474 328 E N 0.583 120.670 120.200 -0.189 0.000 2.476 328 E HA 0.097 4.462 4.350 0.025 0.000 0.196 328 E C -0.405 176.144 176.600 -0.085 0.000 1.029 328 E CA -0.148 56.186 56.400 -0.110 0.000 0.896 328 E CB 0.299 29.941 29.700 -0.096 0.000 1.012 328 E HN 0.164 nan 8.360 nan 0.000 0.475 329 L N 1.816 122.993 121.223 -0.076 0.000 2.350 329 L HA 0.165 4.520 4.340 0.025 0.000 0.275 329 L C 0.296 177.103 176.870 -0.105 0.000 1.099 329 L CA -0.166 54.597 54.840 -0.127 0.000 0.808 329 L CB 1.084 43.042 42.059 -0.167 0.000 1.149 329 L HN -0.026 nan 8.230 nan 0.000 0.442 330 Q N 1.995 121.685 119.800 -0.183 0.000 2.293 330 Q HA 0.625 4.980 4.340 0.025 0.000 0.261 330 Q C -1.111 174.771 176.000 -0.196 0.000 0.960 330 Q CA -0.419 55.323 55.803 -0.102 0.000 0.882 330 Q CB 1.694 30.397 28.738 -0.057 0.000 1.275 330 Q HN 0.294 nan 8.270 nan 0.000 0.445 331 F N 0.000 119.941 119.950 -0.015 0.000 2.286 331 F HA 0.000 4.542 4.527 0.024 0.000 0.279 331 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 331 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574